National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
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IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.1. (III.B.7.a.) (XVIII.B.1.)

Bad Vibrational Frequency Predictions

Unscaled vibrational frequencies calculated at MP2/6-31G* are generally lower than frequencies calculated at HF/6-31G*. This page lists vibrational modes for which that is not true, which may be a warning of a vibrational mode for which the harmonic assumption is poor, or the calculation at HF or MP2 is a poor description of the molecule. The vibrational numbering may not align for all calculations. This will result in some molecules listed here for which the vibrational frequency calculations are reasonable. Click on an entry for a comparison of all the vibrational frequencies for that molecule at HF/6-31G* and MP2/6-31G*.
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
H2+ Hydrogen cation 1 Σg 2150 2995 0.7179 0.00 6.93 0.0000 1.01 1.01 1.0000
D2 Deuterium diatomic 1 Σg 3287 4534 0.7249 0.00 0.00   2.01 1.01 1.9985
LiH+ lithium hydride cation 1 Σ 359 1560 0.2301 33.08 42.27 0.7826 1.13 1.13 1.0000
DO Hydroxyl-d 1 Σ 2909 3739 0.7782 9.58 8.55 1.1205 2.23 1.07 2.0919
DF Hydrofluoric acid-d 1 Σ 3160 4040 0.7822 74.36 91.13 0.8159 2.20 1.06 2.0815
NeH neon hydrogen 1 Σ 46 64 0.7159 0.00 0.00 0.1458 1.06 1.06 1.0000
NaH+ sodium hydride cation 1 Σ 229 1337 0.1716 6.61 57013.14 0.0001 1.05 1.05 1.0000
DS Mercapto-d 1 Σ 2082 2777 0.7498 8.20 13.95 0.5877 2.13 1.04 2.0532
HCl- hydrogen chloride anion 1 Σ 70 91 0.7690 2.37 11.88 0.1997 1.04 1.04 1.0000
DCl Hydrochloric acid-d 1 Σ 2285 3049 0.7492 12.52 15.13 0.8273 2.12 1.04 2.0493
CuH Copper monohydride 1 Σ 1783 2302 0.7745 420.27 431.75 0.9734 1.02 1.02 1.0000
HBr- hydrogen bromide anion 1 Σ 150 193 0.7771 10.47 31.54 0.3319 1.02 1.02 1.0000
Li2+ lithium diatomic cation 1 Σg 260 325 0.8012 0.00 1.23 0.0000 7.02 7.02 1.0000
LiBe Lithium Beryllium 1 Σ 238 313 0.7594 66.55 173.70 0.3831 7.77 7.77 1.0000
Be2- Beryllium dimer anion 1 Σg 357 505 0.7075 0.00 0.00   9.01 9.01 1.0000
Be2 Beryllium diatomic 1 Σg 36 694 0.0524 0.00 0.00   9.01 9.01 1.0000
B2 Boron diatomic 1 Σg 904 1353 0.6683 0.00 0.00   11.01 11.01 1.0000
B2+ Boron diatomic cation 1 Σg 403 1501 0.2686 0.00 0.00   11.01 11.01 1.0000
BC- boron monocarbide anion 1 Σ 1425 1657 0.8600 39.17 4.89 8.0132 11.46 11.46 1.0000
BC+ boron monocarbide cation 1 Σ 448 1647 0.2720 0.28 640.87 0.0004 11.46 11.46 1.0000
CN Cyano radical 1 Σ 1982 2863 0.6925 13.45 20.37 0.6600 12.85 12.85 1.0000
BN- boron nitride anion 1 Σ 1616 2218 0.7287 83.27 198.08 0.4204 12.15 12.15 1.0000
BN+ boron nitride cation 1 Σ 1535 2576 0.5957 46.36 2705.50 0.0171 12.15 12.15 1.0000
BeN- Beryllium mononitride anion 1 Σ 1379 3103 0.4445 271.51 149201.00 0.0018 10.47 10.47 1.0000
BeN+ Beryllium mononitride cation 1 Σ 886 1188 0.7460 1.02 258.98 0.0039 10.47 10.47 1.0000
CO+ carbon monoxide cation 1 Σ 2392 2887 0.8287 4.48 629.11 0.0071 13.44 13.44 1.0000
NO Nitric oxide 1 Σ 2221 3913 0.5678 69.51 2712.69 0.0256 14.87 14.87 1.0000
FO Oxygen monofluoride 1 Σ 1175 1544 0.7612 37.34 119.54 0.3123 17.24 17.24 1.0000
FO+ fluorine monoxide cation 1 Σ 1340 1745 0.7676 89.82 172.40 0.5210 17.24 17.24 1.0000
Ne2 Neon dimer 1 Σg 78 105 0.7373 0.00 0.00   19.99 19.99 1.0000
NaF+ sodium fluoride cation 1 Σ 159 180 0.8825 20.93 22.97 0.9112 20.62 20.62 1.0000
NaBe Sodium Beryllium 1 Σ 124 154 0.8068 5.57 41.65 0.1338 10.87 10.87 1.0000
NaO- sodium oxide anion 1 Σ 384 797 0.4812 109.93 311.24 0.3532 18.28 18.28 1.0000
NaO+ sodium oxide cation 1 Σ 58 89 0.6461 21.81 22.45 0.9712 18.28 18.28 1.0000
Na2+ sodium dimer cation 1 Σg 121 431 0.2808 0.00 0.01 0.0000 22.99 22.99 1.0000
MgO magnesium oxide 1 Σ 768 1071 0.7170 115.76 1148.53 0.1008 18.45 18.45 1.0000
LiMg Lithium magnesium 1 Σ 95 109 0.8741 1.28 18.07 0.0708 8.35 8.35 1.0000
NaMg Sodium Magnesium 1 Σ 4 18 0.2044 0.00 0.07 0.0060 23.47 23.47 1.0000
Mg2- magnesium dimer anion 1 Σg 79 158 0.5031 0.00 0.00   23.99 23.99 1.0000
BAl Boron Aluminum 1 Σ 649 760 0.8547 119.41 40.45 2.9520 13.29 13.29 1.0000
AlO+ aluminum monoxide cation 1 Σ 805 1352 0.5957 116.48 590.24 0.1973 18.85 18.85 1.0000
Al2 Aluminum diatomic 1 Σg 316 362 0.8740 0.00 0.00   26.98 26.98 1.0000
SiC- silicon monocarbide anion 1 Σ 766 934 0.8198 8.10 36.46 0.2221 14.48 14.48 1.0000
SiN Silicon nitride 1 Σ 915 1477 0.6196 41.88 359.23 0.1166 16.80 16.80 1.0000
SiN+ silicon mononitride cation 1 Σ 601 1241 0.4845 30.69 605.32 0.0507 16.80 16.80 1.0000
SiP Silicon monophosphide 1 Σ 468 1336 0.3505 0.03 65800.80 0.0000 29.32 29.32 1.0000
CP Carbon monophosphide 1 Σ 1011 1542 0.6552 2.36 1.49 1.5892 14.48 14.48 1.0000
PO Phosphorus monoxide 1 Σ 1404 4103 0.3422 68.38 91804.09 0.0007 19.15 19.15 1.0000
PN- phosphorus nitride anion 1 Σ 877 1312 0.6686 52.97 41.42 1.2787 16.88 16.88 1.0000
PN+ phosphorus nitride cation 1 Σ 758 1512 0.5010 66.96 72.35 0.9255 16.88 16.88 1.0000
AlP Aluminum monophosphide 1 Σ 404 484 0.8344 0.28 4.14 0.0667 28.70 28.70 1.0000
CS+ carbon monosulfide cation 1 Σ 1248 1454 0.8582 3.21 51.64 0.0622 14.47 14.47 1.0000
NS- nitrogen sulfide anion 1 Σ 863 1046 0.8249 50.85 0.17 291.7562 16.90 16.90 1.0000
NS Mononitrogen monosulfide 1 Σ 894 1486 0.6016 23.57 84.12 0.2802 16.90 16.90 1.0000
AlS Aluminum sulfide 1 Σ 615 707 0.8700 8.12 54.19 0.1499 29.06 29.06 1.0000
AlS+ aluminum monosulfide cation 1 Σ 567 730 0.7767 0.02 43.81 0.0005 29.06 29.06 1.0000
PS phosphorus sulfide 1 Σ 547 1040 0.5262 0.05 1208.57 0.0000 31.46 31.46 1.0000
SiS+ silicon monosulfide cation 1 Σ 690 925 0.7460 0.23 163.19 0.0014 29.71 29.71 1.0000
SO- sulfur monoxide anion 1 Σ 736 1157 0.6360 39.62 6.91 5.7310 19.19 19.19 1.0000
CCl- carbon monochloride anion 1 Σ 272 444 0.6138 127.71 94.39 1.3530 14.42 14.42 1.0000
LiCl+ lithium chloride cation 1 Σ 286 320 0.8921 140.43 134.94 1.0407 8.10 8.10 1.0000
NaCl+ sodium chloride cation 1 Σ 137 159 0.8612 33.09 32.10 1.0309 26.60 26.60 1.0000
ClF- clorine monofluoride anion 1 Σ 84 470 0.1786 20.38 11.87 1.7166 22.64 22.64 1.0000
NCl- nitrogen monochloride anion 1 Σ 375 581 0.6457 104.50 27.63 3.7818 16.90 16.90 1.0000
NCl+ nitrogen monochloride cation 1 Σ 748 1823 0.4101 2.24 1888.46 0.0012 16.90 16.90 1.0000
AlCl- aluminum monochloride anion 1 Σ 308 350 0.8803 115.35 94.52 1.2203 29.96 29.96 1.0000
BeCl- beryllium monochloride anion 1 Σ 447 530 0.8432 124.77 90.88 1.3729 10.63 10.63 1.0000
MgCl- magnesium monochloride anion 1 Σ 285 322 0.8856 74.21 53.41 1.3896 27.50 27.50 1.0000
ClO- chlorine monoxide anion 1 Σ 519 708 0.7329 48.32 0.65 73.9118 19.28 19.28 1.0000
ClO+ chlorine monoxide cation 1 Σ 1031 1391 0.7410 160.79 0.01 13399.2800 19.28 19.28 1.0000
BCl- boron monochloride anion 1 Σ 269 433 0.6225 171.90 143.38 1.1988 13.17 13.17 1.0000
Ar2 Argon dimer 1 Σg 8 16 0.5156 0.00 0.00   39.96 39.96 1.0000
Ca2 Calcium dimer 1 Σg 2 21 0.1156 0.00 0.00   39.96 39.96 1.0000
TiO Titanium monoxide 1 Σ 1137 1290 0.8816 267.38 976.28 0.2739 19.19 19.19 1.0000
VO Vanadium monoxide 1 Σ 597 2218 0.2690 20.64 13856.59 0.0015 19.13 19.13 1.0000
CuCl Copper monochloride 1 Σ 382 474 0.8051 42.05 54.95 0.7652 41.57 41.57 1.0000
Cu2 Copper dimer 1 Σg 304 406 0.7480 0.00 0.00   62.93 62.93 1.0000
CuF Copper monofluoride 1 Σ 665 836 0.7955 88.95 118.93 0.7479 22.67 22.67 1.0000
ZnO zinc monoxide 1 Σ 673 1001 0.6725 49.30 391.67 0.1259 18.82 18.82 1.0000
GaO Gallium monoxide 1 Σ 632 707 0.8935 51.18 1.10 46.3689 18.70 18.70 1.0000
GaN Gallium mononitride 1 Σ 541 696 0.7782 11.82 224.76 0.0526 16.18 16.18 1.0000
SeO- selenium monoxide anion 1 Σ 588 887 0.6630 0.17 91.84 0.0018 18.46 18.46 1.0000
BrCl+ bromine chloride cation 1 Σ 492 605 0.8130 19.00 40.11 0.4737 42.18 42.18 1.0000
BrF- bromine fluoride anion 1 Σ 93 495 0.1879 13.10 138.08 0.0949 22.28 22.28 1.0000
NBr nitrogen monobromide 1 Σ 594 729 0.8150 38.93 56.98 0.6833 15.98 15.98 1.0000
BrO- Bromine monoxide anion 1 Σ 493 644 0.7649 9.78 15.88 0.6159 18.48 18.48 1.0000
BrO Bromine monoxide 1 Σ 638 787 0.8107 2.55 4.40 0.5793 18.48 18.48 1.0000
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
ND2 Amidogen-d2 1 A1 2607 3422 0.7621 1.41 8.78 0.1609 2.18 1.05 2.0724
ND2 Amidogen-d2 2 A1 1257 1633 0.7697 18.73 26.30 0.7121 2.28 1.09 2.0895
ND2 Amidogen-d2 3 B2 2729 3543 0.7702 1.93 5.84 0.3309 2.32 1.09 2.1247
D2O Deuterium oxide 2 A1 1336 1736 0.7701 56.77 88.62 0.6406 2.26 1.08 2.0872
D2O Deuterium oxide 1 A1 2935 3775 0.7776 12.65 5.50 2.2994 2.16 1.04 2.0659
D2O Deuterium oxide 3 B2 3070 3916 0.7840 35.76 38.73 0.9232 2.29 1.08 2.1174
H2S- Hydrogen sulfide anion 3 A' 75 243 0.3089 16.75 26.83 0.6243 1.06 1.04 1.0128
D2S Hydrogen sulfide-d2 3 B2 2107 2825 0.7460 6.54 9.30 0.7031 2.14 1.04 2.0583
D2S Hydrogen sulfide-d2 1 A1 2093 2797 0.7484 4.09 5.91 0.6920 2.12 1.04 2.0485
D2S Hydrogen sulfide-d2 2 A1 982 1279 0.7679 4.48 5.73 0.7820 2.13 1.04 2.0484
HCN+ hydrogen cyanide cation 2 Σ 2084 2959 0.7042 47.81 335.60 0.1425 5.53 1.25 4.4229
HCN+ hydrogen cyanide cation 1 Σ 3420 3969 0.8617 261.48 1.02 256.6826 1.17 4.24 0.2760
NNH Dinitrogen monohydride 2 A' 2053 2827 0.7261 23.93 69.54 0.3441 11.95 1.71 6.9675
HNO+ Nitrosyl hydride cation 1 A' 3153 5303 0.5945 275.34 15141.39 0.0182 1.07 12.43 0.0864
HNO+ Nitrosyl hydride cation 2 A' 2037 2965 0.6869 34.70 396.09 0.0876 10.04 1.06 9.4460
FHF- FHF- 2 Σu 1363 1606 0.8485 3073.70 2681.59 1.1462 1.03 1.03 1.0000
HNS- HNS- 3 A' 774 871 0.8888 17.00 37.93 0.4483 13.34 14.65 0.9105
HCS Thioformyl radical 2 A' 1032 1609 0.6419 0.90 296.82 0.0030 7.07 8.69 0.8135
DOCl Hypochlorous acid-d 2 A' 1043 1321 0.7898 25.54 54.72 0.4667 2.34 1.07 2.1770
DOCl Hypochlorous acid-d 1 A' 2971 3710 0.8008 61.04 63.59 0.9600 2.24 1.07 2.0962
HOBr+ Hypobromous acid cation 3 A' 851 1006 0.8458 36.99 1.24 29.8987 15.20 6.71 2.2639
C3 carbon trimer 3 Πu 153 176 0.8700 2.13 20.17 0.1058 12.00 12.00 1.0000
C3 carbon trimer 3 Πu 153 176 0.8700 2.13 20.17 0.1058 12.00 12.00 1.0000
C3+ carbon trimer cation 3 Πu 145i 290 -0.4999 17.74 1.28 13.8740 12.00 12.00 1.0000
C3+ carbon trimer cation 3 Πu 145i 290 -0.4999 17.74 1.28 13.8740 12.00 12.00 1.0000
C3+ carbon trimer cation 2 Σu 2496 2909 0.8580 3932.18 9050.54 0.4345 12.00 12.00 1.0000
NCN NCN 3 Πu 376 501 0.7506 13.67 24.22 0.5646 12.54 12.54 1.0000
NCN NCN 3 Πu 376 501 0.7506 13.67 24.22 0.5646 12.54 12.54 1.0000
LiCN lithium cyanide 3 A' 107 220 0.4863 30.55 20.40 1.4976 10.32 10.57 0.9764
N3 azide radical 2 Σu 1705 6209 0.2746 654.41 0.00   14.00 14.00 1.0000
N3+ azide cation 3 Πu 371 482 0.7702 3.82 1.65 2.3153 14.00 14.00 1.0000
N3+ azide cation 3 Πu 371 482 0.7702 3.82 1.65 2.3153 14.00 14.00 1.0000
N3+ azide cation 1 Σg 1254 1453 0.8634 0.00 0.00   14.00 14.00 1.0000
CO2+ Carbon dioxide cation 3 Πu 426 580 0.7356 41.87 32.69 1.2807 12.88 12.88 1.0000
N2O- Nitrous oxide anion 1 A' 1434 3032 0.4728 69.14 1231.17 0.0562 14.03 14.01 1.0014
N2O- Nitrous oxide anion 3 A' 555 717 0.7735 6.97 26.03 0.2679 14.53 14.44 1.0062
N2O+ Nitrous oxide cation 1 Σ 2140 3290 0.6504 1.06 56.88 0.0187 14.00 14.01 0.9996
N2O+ Nitrous oxide cation 3 Π 509 643 0.7917 3.58 1.73 2.0709 14.24 14.23 1.0002
N2O+ Nitrous oxide cation 3 Π 421 500 0.8433 4.53 2.21 2.0490 14.24 14.23 1.0002
O3 Ozone 3 B2 1454 2379 0.6112 786.18 1482.27 0.5304 15.99 15.99 1.0000
O3+ Ozone cation 3 B2 1207 2986 0.4043 614.36 203.60 3.0175 15.99 15.99 1.0000
NO2 Nitrogen dioxide 3 B2 1880 2271 0.8279 757.00 1964.08 0.3854 14.62 14.62 0.9995
BO2+ Boron dioxide cation 3 Πu 178 333 0.5355 48.08 150.59 0.3193 11.96 11.96 1.0000
BO2+ Boron dioxide cation 3 Πu 178 333 0.5355 48.08 150.59 0.3193 11.96 11.96 1.0000
BO2+ Boron dioxide cation 2 Σu 938 1244 0.7543 4597.61 3001.15 1.5320 11.96 11.96 1.0000
NaCN Sodium Cyanide 3 A' 148 198 0.7489 10.30 2.90 3.5523 13.26 13.32 0.9957
CS2+ Carbon disulfide cation 3 Πu 311 362 0.8569 0.66 2.07 0.3175 13.31 13.31 1.0000
OCS+ Carbonyl sulfide cation 1 Σ 2361 3118 0.7572 209.49 2764.13 0.0758 13.41 13.23 1.0133
SO2+ Sulfur dioxide cation 3 B2 1845 3922 0.4705 874.03 42935.23 0.0204 20.65 20.84 0.9911
Li2S dilithium sulfide 2 A1 54 136 0.4006 125.85 63.90 1.9694 8.87 8.30 1.0690
S3- Sulfur trimer anion 3 B2 519 798 0.6499 959.81 25.72 37.3121 31.97 31.97 1.0000
SF2- sulfur difluoride anion 2 Σu 475 563 0.8432 675.27 507.48 1.3306 24.37 24.37 1.0000
NNS Nitrogen sulfide 2 Σ 586 845 0.6937 44.93 28.19 1.5938 18.99 18.87 1.0062
CCl2- dichloromethylene anion 3 B2 332 477 0.6945 451.65 270.31 1.6709 13.99 13.98 1.0006
ClCO carbonyl monochloride 3 A' 194 380 0.5090 83.93 32.77 2.5607 18.71 18.86 0.9920
ClCO carbonyl monochloride 2 A' 576 646 0.8922 66.73 148.31 0.4499 13.25 13.25 1.0006
ClOO chloroperoxy radical 2 A' 715 1092 0.6543 18.30 33.35 0.5488 17.47 17.03 1.0259
ClOO chloroperoxy radical 1 A' 1191 1729 0.6892 24.25 139.55 0.1738 16.07 18.09 0.8884
Cl3- trichloride anion 2 Σu 48 292 0.1636 975.99 470.37 2.0749 34.97 34.97 1.0000
AsO2 Aresenic dioxide 3 B2 1312 6549 0.2004 1064.19 1454910.00 0.0007 19.90 20.22 0.9843
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
BH3+ boron trihydride cation 6 B2 312 508 0.6144 119.77 55.33 2.1646 1.23 1.21 1.0136
CH3 Methyl radical 2 A2" 308 398 0.7730 83.24 94.03 0.8852   1.24  
NH3- Ammonia anion 3 E 2028 2254 0.8999 6101.59 2168.70 2.8135 1.12 1.11 1.0146
NH3- Ammonia anion 3 E 2028 2254 0.8999 6101.59 2168.70 2.8135 1.12 1.11 1.0146
ND3 Ammonia-d3 1 A1 2636 3502 0.7527 1.13 0.08 13.9581 2.09 1.03 2.0320
ND3 Ammonia-d3 4 E 1343 1755 0.7650 13.11 19.76 0.6631 2.18 1.07 2.0505
ND3 Ammonia-d3 4 E 1343 1755 0.7650 13.11 19.76 0.6631 2.18 1.07 2.0505
ND3 Ammonia-d3 3 E 2814 3658 0.7693 1.33 0.61 2.1784 2.32 1.09 2.1342
ND3 Ammonia-d3 3 E 2814 3658 0.7693 1.33 0.61 2.1784 2.32 1.09 2.1342
ND3 Ammonia-d3 2 A1 919 1162 0.7902 125.90 186.96 0.6734 2.59 1.18 2.1966
H2CN H2CN 2 A1 1639 2078 0.7889 12.22 13.28 0.9202 1.77 8.94 0.1981
H2CN H2CN 4 B1 1032 1173 0.8804 31.84 32.23 0.9878 1.35 1.36 0.9878
HCNH HCNH 3 A' 1704 2528 0.6742 10.87 491.22 0.0221 7.73 4.49 1.7228
H2O2+ Hydrogen peroxide cation 5 Bu 3689 5811 0.6349 1219.06 886362.90 0.0014 1.07 1.07 1.0000
CH2F fluoromethyl radical A' 862 3220 0.2677 14.37 13.50 1.0647 1.29 1.04 1.2369
CH2F fluoromethyl radical A' 1270 1545 0.8220 132.03 9.87 13.3830 6.21 1.15 5.4050
HNO2+ nitrous acid cation 2 A' 1562 3056 0.5110 114.83 3042.18 0.0377 1.30 11.21 0.1159
HNO2+ nitrous acid cation 5 A' 445 712 0.6252 15.99 6.32 2.5304 8.84 6.22 1.4218
HCCO ketenyl radical 5 A' 95 618 0.1537 168.96 29.46 5.7344 1.45 9.75 0.1484
HCCO ketenyl radical 2 A' 2092 2469 0.8475 89.18 1048.83 0.0850 9.10 11.73 0.7761
HCCO ketenyl radical 4 A' 619 690 0.8972 2.10 158.78 0.0132 4.01 1.29 3.0937
HOClO Chlorous acid 3 A 866 1168 0.7411 92.19 85.83 1.0741 17.88 10.84 1.6490
C4+ Carbon tetramer cation 3 Σu 1337 1509 0.8860 114.49 2262.61 0.0506 12.00 12.00 1.0000
C2N2+ Cyanogen cation 4 Πg 571 641 0.8900 0.00 0.00   12.18 12.18 1.0001
ONNO NO dimer 4 Au 27 86 0.3120 1.18 0.08 15.1177 14.87 14.87 1.0000
BF3+ boron trifluoride cation 5 B2 2270 3942 0.5757 14698.30 161633.20 0.0909 12.52 12.50 1.0010
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
CD4 methane-d4 1 A1 2261 3110 0.7270 0.00 0.00   2.01 1.01 1.9985
CD4 methane-d4 2 E 1204 1625 0.7413 0.00 0.00   2.01 1.01 1.9985
CD4 methane-d4 2 E 1204 1625 0.7413 0.00 0.00   2.01 1.01 1.9985
CD4 methane-d4 3 T2 2446 3247 0.7531 18.77 19.69 0.9532 2.38 1.10 2.1546
CD4 methane-d4 3 T2 2446 3247 0.7531 18.77 19.69 0.9532 2.38 1.10 2.1546
CD4 methane-d4 3 T2 2446 3247 0.7531 18.77 19.69 0.9532 2.38 1.10 2.1546
CD4 methane-d4 4 T2 1124 1414 0.7951 6.52 15.99 0.4074 2.46 1.18 2.0906
CD4 methane-d4 4 T2 1124 1414 0.7951 6.52 15.99 0.4074 2.46 1.18 2.0906
CD4 methane-d4 4 T2 1124 1414 0.7951 6.52 15.99 0.4074 2.46 1.18 2.0906
CH3D methane-d 2 A1 2400 3110 0.7715 12.08 0.00   2.23 1.01 2.2164
CH2D2 methane-d2 6 B1 2446 3247 0.7533 18.77 19.70 0.9529 2.38 1.10 2.1545
CH2D2 methane-d2 2 A1 2350 3110 0.7554 7.11 0.00   2.14 1.01 2.1209
CH2D2 methane-d2 4 A1 1157 1414 0.8185 4.47 15.99 0.2796 2.27 1.18 1.9300
CH2D2 methane-d2 9 B2 1234 1414 0.8731 7.13 15.99 0.4461 1.78 1.18 1.5098
CHD3 methane-d3 2 A1 2304 3110 0.7408 3.18 0.00   2.07 1.01 2.0513
CHD3 methane-d3 4 E 2445 3247 0.7530 18.80 19.70 0.9543 2.38 1.10 2.1545
CHD3 methane-d3 4 E 2445 3247 0.7530 18.80 19.70 0.9543 2.38 1.10 2.1545
CHD3 methane-d3 3 A1 1134 1414 0.8021 6.21 15.99 0.3885 2.50 1.18 2.1190
CHD3 methane-d3 6 E 1159 1414 0.8197 4.42 15.99 0.2764 2.22 1.18 1.8829
CHD3 methane-d3 6 E 1159 1414 0.8197 4.42 15.99 0.2764 2.22 1.18 1.8829
CHD3 methane-d3 5 E 1442 1625 0.8872 3.88 0.00   1.24 1.01 1.2263
CHD3 methane-d3 5 E 1442 1625 0.8872 3.88 0.00   1.24 1.01 1.2263
SiH4+ Silane cation 7 B1 202i 512 -0.3949 95.33 2.50 38.1661 1.13 1.13 1.0015
SiH4+ Silane cation 6 B1 1379 1579 0.8733 434.64 211.02 2.0597 1.01 1.01 0.9998
C2H3 vinyl 4 A' 1635 1859 0.8796 1.49 2.31 0.6449 1.50 5.76 0.2612
C2H3 vinyl 9 A" 885 993 0.8914 2.47 10.54 0.2342 1.27 1.27 0.9988
CH2OH Hydroxymethyl radical 9 A 412 462 0.8931 141.85 120.64 1.1758 1.08 1.08 0.9964
CD3F methylfluoride-d3 1 A1 2315 3115 0.7430 27.22 25.99 1.0471 2.11 1.03 2.0506
CD3F methylfluoride-d3 4 E 2462 3215 0.7659 39.78 39.78 1.0001 2.40 1.11 2.1689
CD3F methylfluoride-d3 5 E 2462 3215 0.7659 39.78 39.78 1.0001 2.40 1.11 2.1689
CD3F methylfluoride-d3 6 E 1200 1566 0.7664 0.03 1.45 0.0199 2.22 1.06 2.1007
CD3F methylfluoride-d3 7 E 1200 1566 0.7664 0.03 1.45 0.0199 2.22 1.06 2.1007
CD3F methylfluoride-d3 8 E 1005 1225 0.8205 3.86 0.84 4.5958 2.53 1.24 2.0324
CD3F methylfluoride-d3 9 E 1005 1225 0.8205 3.86 0.84 4.5958 2.53 1.24 2.0324
CD3F methylfluoride-d3 2 A1 1303 1556 0.8370 78.63 8.51 9.2340 4.03 1.16 3.4715
CD3Cl methyl chloride d3 1 A1 2336 3150 0.7417 25.13 21.22 1.1845 2.10 1.03 2.0371
CD3Cl methyl chloride d3 5 E 1180 1546 0.7633 2.37 5.83 0.4059 2.18 1.05 2.0643
CD3Cl methyl chloride d3 5 E 1180 1546 0.7633 2.37 5.83 0.4059 2.18 1.05 2.0643
CD3Cl methyl chloride d3 4 E 2504 3262 0.7677 5.88 5.35 1.0984 2.40 1.11 2.1629
CD3Cl methyl chloride d3 4 E 2504 3262 0.7677 5.88 5.35 1.0984 2.40 1.11 2.1629
CD3Cl methyl chloride d3 6 E 854 1086 0.7866 0.40 4.10 0.0977 2.39 1.17 2.0341
CD3Cl methyl chloride d3 6 E 854 1086 0.7866 0.40 4.10 0.0977 2.39 1.17 2.0341
CD3Cl methyl chloride d3 2 A1 1162 1467 0.7919 33.89 15.85 2.1387 2.62 1.14 2.3038
CuCH3 monomethyl copper 3 A1 573 724 0.7909 44.88 38.76 1.1579 4.10 3.51 1.1685
Mg(OH)2 Magnesium dihydroxide 3 A 218 367 0.5940 108.99 51.38 2.1210 1.39 1.45 0.9628
Mg(OH)2 Magnesium dihydroxide 8 B 217 365 0.5942 369.12 300.35 1.2289 1.76 1.29 1.3591
Mg(OH)2 Magnesium dihydroxide 5 A 74 118 0.6214 212.00 149.23 1.4206 1.08 1.09 0.9843
HCCCN+ Cyanoacetylene cation 2 Σ 2011 3287 0.6118 100.07 36.56 2.7376 7.49 1.23 6.0933
HCCCN+ Cyanoacetylene cation 3 Σ 1716 2480 0.6919 428.74 718.23 0.5969 11.71 6.19 1.8913
HCCCN+ Cyanoacetylene cation 6 Π 489 645 0.7580 3.81 0.12 30.8695 7.78 11.81 0.6590
HCCCN+ Cyanoacetylene cation 1 Σ 3510 4252 0.8256 201.13 4145.41 0.0485 1.13 7.74 0.1461
HCCCN+ Cyanoacetylene cation 7 Π 224 258 0.8657 0.02 0.49 0.0330 5.33 5.43 0.9819
HCCCN+ Cyanoacetylene cation 7 Π 223 254 0.8773 0.22 0.43 0.5136 6.18 4.65 1.3284
HSO3 HOSO2 4 A 915 1143 0.8010 241.57 62.86 3.8429 16.58 11.98 1.3840
HSO3 HOSO2 8 A 363 413 0.8775 15.04 16.04 0.9379 4.67 13.89 0.3360
CDCl3 trichloromethane-d 1 A1 2510 3241 0.7745 0.57 0.03 17.5000 2.32 1.09 2.1345
CDCl3 trichloromethane-d 4 E 1052 1317 0.7984 94.33 29.40 3.2090 2.87 1.08 2.6445
CDCl3 trichloromethane-d 4 E 1052 1317 0.7984 94.33 29.40 3.2090 2.87 1.08 2.6445
C3O2 Carbon suboxide 7 Πu 86 106 0.8143 0.57 0.01 48.3729 13.28 13.29 0.9986
C3O2 Carbon suboxide 7 Πu 86 106 0.8143 0.57 0.01 48.3729 13.28 13.29 0.9986
C3O2+ Carbon suboxide cation 3 Σu 2093 2974 0.7038 1327.09 7600.40 0.1746 12.96 12.97 0.9993
C3O2+ Carbon suboxide cation 1 Σg 2305 2965 0.7775 0.00 0.00   13.05 13.07 0.9982
N2O3 Dinitrogen trioxide 9 A" 116 175 0.6612 1.66 0.14 11.5523 14.93 15.09 0.9892
F3NO Nitrogen trifluoride oxide 1 A1 1665 1911 0.8709 682.50 516.21 1.3221 14.74 14.77 0.9979
CCl4+ Carbon tetrachloride cation 7 B1 658i 324 -2.0300 2311.64 28.25 81.8396 20.80 30.68 0.6779
CCl4+ Carbon tetrachloride cation 6 B1 834 3814 0.2187 2.26 0.00   13.73 13.35 1.0291
CCl4+ Carbon tetrachloride cation 4 A1 197 241 0.8182 22.37 0.87 25.6827 34.09 34.77 0.9804
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
N2H4+ hydrazine cation 4 Ag 294 445 0.6594 0.00 0.00   1.41 1.41 1.0042
CH3OH- Methyl alcohol anion 7 A' 489 662 0.7384 356.34 107.07 3.3281 1.07 1.06 1.0130
CH3OH+ Methyl alcohol cation 12 A 68 229 0.2966 144.20 231.03 0.6241 1.12 1.07 1.0436
H2OH2O water dimer 7 A' 182 214 0.8482 116.84 171.24 0.6823 3.49 3.13 1.1160
H2OH2O water dimer 6 A' 383 437 0.8773 94.95 40.27 2.3578 1.10 1.08 1.0195
H2OH2O water dimer 11 A" 142 159 0.8887 157.19 186.08 0.8447 1.07 1.07 0.9968
C3H3 Propargyl radical 7 B1 440 594 0.7419 60.23 94.53 0.6372 1.14 1.46 0.7785
C3H3 Propargyl radical 3 A1 1931 2403 0.8035 18.58 8.17 2.2740 7.33 5.23 1.4020
C3H3 Propargyl radical 12 B2 367 410 0.8957 5.19 5.64 0.9204 2.89 2.58 1.1186
C3H3 cyclopropenyl radical 9 A" 1146 3130 0.3660 15.86 2558.55 0.0062 1.35 1.07 1.2617
C3H3 cyclopropenyl radical 8 A" 3449 6993 0.4932 9.04 412562.90 0.0000 1.08 4.67 0.2311
C3H3 cyclopropenyl radical 12 A" 529 855 0.6188 131.69 0.18 736.5469 2.97 1.46 2.0366
CHONH2 formamide 12 A 108 191 0.5645 335.00 305.23 1.0975 1.22 1.22 0.9985
CH2CHO Vinyloxy radical 4 A' 1614 1935 0.8342 10.39 305.54 0.0340 1.28 10.21 0.1252
BH3CO Borane carbonyl 4 A1 540 708 0.7622 3.76 35.49 0.1058 5.99 4.70 1.2754
N2O4 Dinitrogen tetroxide 4 Au 65 105 0.6225 0.00 0.00   15.99 15.99 1.0000
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C2H5+ Ethyl cation 15 A" 370 867 0.4269 12.83 0.66 19.5314 1.02 1.03 0.9914
C2H5+ Ethyl cation 9 A' 530 759 0.6981 48.59 144.09 0.3372 1.19 1.42 0.8357
C2H5+ Ethyl cation 14 A" 903 1110 0.8135 2.66 0.00 26612.0000 1.05 1.01 1.0337
CH3NH2+ methyl amine cation 15 A" 66 94 0.7062 0.59 2.78 0.2118 1.01 1.01 0.9983
H2ONH3 Water Ammonia Dimer 9 A' 185 210 0.8823 19.89 14.53 1.3691 2.62 3.25 0.8057
CH3CHN methylmethaniminyl radical 4 A' 1676 2121 0.7900 7.88 65.11 0.1211 2.47 10.52 0.2349
CH3CHN methylmethaniminyl radical 15 A" 179 201 0.8900 2.15 2.07 1.0403 1.25 1.26 0.9967
H2OH2CO water formaldehyde dimer 15 A 116 152 0.7608 46.36 33.10 1.4008 3.35 3.62 0.9273
H2OH2CO water formaldehyde dimer 14 A 132 167 0.7886 123.06 114.02 1.0793 1.07 1.08 0.9903
H2OH2CO water formaldehyde dimer 12 A 191 228 0.8368 27.62 41.21 0.6701 1.10 1.08 1.0131
H2OH2CO water formaldehyde dimer 13 A 174 197 0.8829 32.01 35.20 0.9094 4.12 4.38 0.9411
H2OH2CO water formaldehyde dimer 10 A 524 589 0.8889 246.88 247.85 0.9961 1.06 1.05 1.0095
C3H3N+ acrylonitrile cation 4 A' 2072 2632 0.7872 445.82 1645.56 0.2709 11.93 12.49 0.9554
CH3NO2 Methane, nitro- 15 A" 20 28 0.6981 0.02 0.05 0.4491 1.10 1.09 1.0019
NH2COOH Carbamic acid 15 A 225 387 0.5827 334.77 326.77 1.0245 1.22 1.23 0.9972
N2O5 Dinitrogen pentoxide 15 A" 27 39 0.6839 0.67 0.00 2228.0000 15.95 15.96 0.9998
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
BH3NH3 borane ammonia 5 A1 605 676 0.8942 34.64 14.03 2.4700 4.97 4.70 1.0554
CH3CHCH 1-propenyl radical 18 A" 184 218 0.8438 0.02 0.01 3.0441 1.25 1.25 0.9987
CH3CHCH 1-propenyl radical 5 A' 1659 1919 0.8647 2.76 3.55 0.7766 1.48 6.84 0.2159
CH3CHOH+ acetaldehyde, protonated 18 A" 116 136 0.8516 0.42 0.14 3.0660 1.22 1.22 1.0002
HCOOHH2O Formic acid water dimer 15 A 247 303 0.8142 77.83 80.76 0.9637 1.20 1.14 1.0586
HCOOHH2O Formic acid water dimer 18 A 166 197 0.8431 7.98 7.88 1.0129 4.26 2.24 1.9023
HCOOHH2O Formic acid water dimer 16 A 218 250 0.8711 29.89 41.29 0.7240 6.55 6.41 1.0217
HCOOHH2O Formic acid water dimer 13 A 578 654 0.8841 244.33 173.89 1.4051 1.12 1.46 0.7699
HCOOHH2O Formic acid water dimer 17 A 179 202 0.8849 52.74 26.46 1.9933 1.67 3.29 0.5092
H2OHCOOH Water formic acid dimer 1 15 A 134 174 0.7704 92.56 96.13 0.9628 1.12 1.05 1.0762
H2OHCOOH Water formic acid dimer 1 17 A 88 109 0.8083 32.30 15.30 2.1111 5.37 6.92 0.7750
H2OHCOOH Water formic acid dimer 1 16 A 119 146 0.8123 6.91 0.42 16.4551 5.40 6.96 0.7754
H2OHCOOH Water formic acid dimer 1 13 A 378 457 0.8277 234.86 261.56 0.8979 1.08 1.05 1.0219
H2OHCOOH Water formic acid dimer 1 18 A 64 77 0.8341 9.61 12.58 0.7637 2.03 2.02 1.0063
H2OHCOOH Water formic acid dimer 2 17 A 88 112 0.7890 16.87 15.16 1.1131 5.50 6.56 0.8385
H2OHCOOH Water formic acid dimer 2 15 A 162 203 0.8007 85.72 116.29 0.7371 1.57 1.12 1.3941
H2OHCOOH Water formic acid dimer 2 18 A 82 100 0.8146 15.96 14.46 1.1034 1.94 1.83 1.0604
H2OHCOOH Water formic acid dimer 2 16 A 155 176 0.8848 37.57 0.97 38.7448 2.39 7.07 0.3384
CHOCH2OH hydroxy acetaldehyde 17 A" 348 392 0.8895 117.67 98.85 1.1904 1.18 1.14 1.0338
NH2CSNH2 Thiourea 9 A 234 391 0.6000 88.47 157.77 0.5607 1.15 1.13 1.0196
NH2CSNH2 Thiourea 18 B 363 414 0.8766 549.21 1.95 282.1116 1.19 3.82 0.3111
SiCl3CH3 methyltrichlorosilane 6 A2 176 198 0.8879 0.00 0.00   1.02 1.02 0.9999
C2H2N4 sym-tetrazine 13 B2u 886 1079 0.8212 99.92 29.56 3.3806 13.25 3.62 3.6602
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C2H7+ Ethane, protonated 11 A 199 254 0.7809 0.36 1.72 0.2080 1.03 1.04 0.9906
C2H7+ Ethane, protonated 10 A 286 356 0.8046 4.02 4.85 0.8292 3.39 4.49 0.7556
C2H7+ Ethane, protonated 4 A 1872 2111 0.8865 8.93 45.80 0.1951 1.10 1.10 1.0040
H2OCH3OH water methanol dimer 21 A 31 73 0.4309 2.24 40.27 0.0557 1.87 1.09 1.7185
H2OCH3OH water methanol dimer 20 A 46 96 0.4762 30.40 17.27 1.7606 1.46 2.02 0.7213
H2OCH3OH water methanol dimer 16 A 397 497 0.8001 96.53 23.75 4.0646 1.11 1.08 1.0261
H2OCH3OH water methanol dimer 18 A 175 202 0.8674 2.63 4.97 0.5293 5.36 4.23 1.2677
H2OCH3OH water methanol dimer 19 A 117 132 0.8856 141.48 131.91 1.0725 1.10 1.36 0.8098
CH3OHH2O methanol water dimer 11 A' 267 311 0.8612 282.69 281.77 1.0033 1.41 1.35 1.0474
CH3OHH2O methanol water dimer 12 A' 162 187 0.8687 13.96 6.65 2.1004 3.63 3.88 0.9354
CH3OHH2O methanol water dimer 20 A" 90 103 0.8730 10.55 35.08 0.3007 1.02 1.03 0.9882
CH3CONH2 Acetamide 20 A 229 326 0.7014 306.40 268.49 1.1412 1.23 1.24 0.9885
C3H5Cl 1-Propene, 3-chloro- 19 A 435 531 0.8182 1.24 2.22 0.5590 2.31 3.17 0.7289
C3H5Cl 1-Propene, 3-chloro- 21 A 113 136 0.8320 0.54 1.84 0.2934 2.93 1.72 1.7065
C4H4N pyrrolide radical 21 B2 977i 899 -1.0868 802.90 7.00 114.7158 10.78 4.46 2.4183
C4H4N pyrrolide radical 15 B2 3423 58753 0.0583 25.25 0.00   1.09 12.19 0.0895
C4H4N pyrrolide radical 17 B2 1465 3272 0.4478 68.88 77.77 0.8858 1.73 1.09 1.5937
C4H4N pyrrolide radical 19 B2 1117 1327 0.8422 0.68 43.04 0.0157 2.84 1.22 2.3357
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
CH6N3+ guanidinium 4 A1 96 330 0.2921 0.00 0.00   1.01 1.01 1.0000
CH3COCH3 Acetone 12 A2 51 60 0.8521 0.00 0.00   1.02 1.02 0.9994
C3H6O Oxetane 14 A' 90 134 0.6745 4.77 4.19 1.1393 1.88 1.86 1.0066
C3H6S Thietane 14 A' 129 191 0.6724 1.78 1.74 1.0254 1.77 1.77 0.9968
CH3CSCH3 Thioacetone 12 A2 80 105 0.7577 0.00 0.00   1.02 1.02 0.9984
CH2CHCONH2 Acrylamide 23 A 180 286 0.6301 254.08 6.65 38.1999 1.51 3.21 0.4695
C6H4 Benzyne 24 B2 316 591 0.5343 189.90 10.10 18.8092 10.75 9.54 1.1268
C4H4N2 Pyrazine 17 B2u 1203 1364 0.8818 0.90 0.13 6.8195 2.19 7.67 0.2848
C2H4CO3 Ethylene carbonate 12 A 74 204 0.3611 0.48 0.88 0.5477 2.18 2.16 1.0088
C2H4CO3 Ethylene carbonate 24 B 140 188 0.7424 1.69 2.24 0.7531 5.07 5.06 1.0024
C6N4- tetracyanoethylene anion 9 B1u 2449 3296 0.7429 0.57 71260.12 0.0000 12.68 12.79 0.9914
C6N4- tetracyanoethylene anion 15 B2u 2380 3104 0.7668 246.27 4226.51 0.0583 12.71 12.74 0.9973
C6N4- tetracyanoethylene anion 19 B3g 2372 3071 0.7726 0.00 0.00   12.72 12.75 0.9979
C6N4- tetracyanoethylene anion 1 Ag 2459 3042 0.8083 0.00 0.00   12.68 12.75 0.9945
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
CH3CHCHCH2 methylallyl radical 27 A" 137 154 0.8905 0.38 0.70 0.5527 1.19 1.20 0.9898
C4H6O Furan, 2,3-dihydro- 27 A 66 164 0.4035 2.74 2.10 1.3079 1.99 1.98 1.0069
C4H6S Thiophene, 2,3-dihydro- 27 A 158 189 0.8374 1.44 1.35 1.0683 1.99 2.00 0.9971
C6H5 phenyl 13 A2 404 469 0.8610 0.00 0.00   2.87 3.00 0.9593
C6H5 phenyl 12 A2 850 975 0.8718 0.00 0.00   1.25 1.25 1.0046
C6H5 phenyl 21 B2 1666 1891 0.8808 0.79 7.94 0.0992 3.69 8.44 0.4376
C6H5 phenyl 18 B1 436 493 0.8839 2.46 5.43 0.4536 3.58 3.74 0.9552
C6H5 phenyl 4 A1 1639 1836 0.8927 0.69 2.38 0.2879 2.88 7.50 0.3844
C6H5 phenyl 15 B1 920 1024 0.8985 0.75 0.74 1.0088 1.32 1.28 1.0339
C3H5Cl3 Propane, 1,2,3-trichloro- 27 A" 17 30 0.5847 1.76 1.18 1.4885 2.70 2.68 1.0062
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
H2OCH3OCH3 water dimethylether dimer 29 A 55 89 0.6161 9.69 11.40 0.8498 2.83 2.99 0.9454
H2OCH3OCH3 water dimethylether dimer 28 A 137 162 0.8433 99.81 107.97 0.9244 1.26 1.14 1.1041
H2OCH3OCH3 water dimethylether dimer 27 A 145 171 0.8461 30.94 18.41 1.6806 2.91 3.31 0.8775
H2OCH3OCH3 water dimethylether dimer 24 A 290 326 0.8905 80.87 89.93 0.8992 1.21 1.14 1.0681
H2OCH3OCH3 water dimethylether dimer 22 A 582 652 0.8926 177.07 183.31 0.9659 1.04 1.04 1.0028
C3H7NO Propanamide 27 A 276 327 0.8424 10.36 264.79 0.0391 3.30 1.25 2.6362
C3H7NO Propanamide 28 A 235 265 0.8874 44.00 9.20 4.7839 1.09 3.30 0.3298
C2H6N2O2 Dimethylnitroamine 29 A 143 170 0.8460 5.09 3.85 1.3230 1.34 1.18 1.1369
CH6N4S Carbonothioic dihydrazide 30 A 55 87 0.6340 13.04 38.55 0.3382 3.89 3.09 1.2574
C4H6OS 4,5-dihydrothiophene-3-ol 29 A 216 243 0.8881 146.66 42.40 3.4587 1.14 2.93 0.3889
C4H6OS 4,5-dihydrothiophene-3-ol 30 A 159 179 0.8918 9.14 8.58 1.0652 1.96 2.15 0.9095
C4H6OS 4,5-dihydrothiophene-2-ol 30 A 156 177 0.8803 1.77 2.91 0.6101 2.39 2.76 0.8675
C4H6OS 2,3-dihydrothiophene-2-ol 30 A 77 146 0.5284 2.09 1.57 1.3372 2.97 3.34 0.8891
C5H5NO 3-Pyridinol 29 A" 300 355 0.8448 147.52 141.69 1.0411 1.22 1.11 1.1030
C5H5NO 2(3H)-Pyridinone 30 A 38 95 0.3997 2.58 2.01 1.2827 3.36 4.29 0.7839
C6H4F2 1,4-difluorobenzene 20 B2u 1276 1449 0.8805 0.66 0.25 2.6382 3.69 6.00 0.6158
C6F6 hexafluorobenzene 9 B2u 1206 1448 0.8331 0.00 0.00   12.00 12.00 1.0003
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C(CH3)3 Tert-butyl radical 11 A2 142 163 0.8737 0.00 0.00   1.01 1.01 1.0001
C5H8 Cyclopentene 18 A' 150 183 0.8201 0.11 0.16 0.6904 1.60 1.60 1.0021
C5H8 2,3-Pentadiene 17 A 151 1354 0.1116 1.18 16.47 0.0714 2.08 1.22 1.7068
C5H8 2,3-Pentadiene 16 A 180 1462 0.1233 0.12 4.71 0.0255 1.19 1.25 0.9574
C5H8 2,3-Pentadiene 15 A 322 1463 0.2199 0.99 2.27 0.4376 2.64 1.22 2.1656
C5H8 2,3-Pentadiene 14 A 594 1489 0.3990 4.72 0.00 1150.4880 3.96 2.28 1.7360
C5H8 2,3-Pentadiene 8 A 1559 3099 0.5031 0.57 50.31 0.0113 1.23 1.04 1.1876
C5H8 2,3-Pentadiene 6 A 1629 3174 0.5132 4.12 18.63 0.2210 1.05 1.10 0.9484
C5H8 2,3-Pentadiene 7 A 1595 3099 0.5146 0.00 7.26 0.0003 1.84 1.04 1.7773
C5H8 2,3-Pentadiene 5 A 1657 3174 0.5219 2.37 18.82 0.1261 1.28 1.10 1.1605
C5H8 2,3-Pentadiene 13 A 889 1546 0.5751 0.01 5.63 0.0018 2.26 1.05 2.1594
C5H8 2,3-Pentadiene 9 A 1256 2078 0.6044 0.15 3.10 0.0480 1.51 10.53 0.1430
C5H8 2,3-Pentadiene 12 A 1002 1547 0.6479 21.02 5.21 4.0354 1.11 1.05 1.0575
C5H8 2,3-Pentadiene 11 A 1173 1558 0.7530 1.34 6.57 0.2041 1.47 1.04 1.4088
C5H8 2,3-Pentadiene 10 A 1198 1568 0.7642 2.45 2.56 0.9546 1.76 1.14 1.5429
C5H8 Cyclobutane, methylene- 19 A' 99 120 0.8224 0.02 0.13 0.1233 1.87 2.02 0.9274
C2H3OC2H5 Ethene, ethoxy- 33 A 51 69 0.7388 1.37 1.54 0.8917 2.10 2.13 0.9858
CH2C(CH3)OCH3 1-Propene, 2-methoxy- 33 A 66 83 0.7867 7.48 7.67 0.9757 2.53 2.81 0.8984
C4H8O Cyclobutanol 20 A' 190 212 0.8958 1.98 2.27 0.8747 1.99 2.07 0.9629
C5H7N 1H-Pyrrole, 1-methyl- 33 A 87 103 0.8380 0.15 0.05 2.8616 1.05 1.05 1.0006
HCONH2CN2H4 formamide aminomethanimine dimer 28 A 197 229 0.8581 56.16 65.17 0.8618 3.81 3.83 0.9956
C3H7ONO Propyl nitrite 33 A 42 62 0.6725 0.57 0.05 11.6283 6.59 5.59 1.1807
C3H7ONO Propyl nitrite 30 A 211 260 0.8098 0.62 1.21 0.5151 5.62 1.56 3.6019
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
B4H10 Tetraborane(10) 36 B2 247 392 0.6312 0.00 2.71 0.0003 2.34 1.05 2.2352
B4H10 Tetraborane(10) 35 B2 422 558 0.7571 11.37 11.54 0.9853 1.12 3.38 0.3315
B4H10 Tetraborane(10) 11 A1 536 610 0.8791 0.01 0.12 0.1200 3.93 4.26 0.9222
C4H9N Cyclobutylamine 21 A' 165 206 0.8040 1.57 2.09 0.7483 1.99 2.05 0.9685
C5H8O Cyclopentanone 18 A 246 1287 0.1914 0.04 3.44 0.0107 1.59 1.47 1.0859
C5H8O Cyclopentanone 17 A 610 1339 0.4560 5.66 8.83 0.6404 3.40 1.39 2.4379
C5H8O Cyclopentanone 8 A 1486 3102 0.4791 0.51 5.60 0.0906 1.41 1.07 1.3259
C5H8O Cyclopentanone 7 A 1602 3102 0.5162 0.08 4.82 0.0157 1.09 1.07 1.0212
C5H8O Cyclopentanone 6 A 1659 3112 0.5331 0.46 19.51 0.0237 1.11 1.07 1.0419
C5H8O Cyclopentanone 16 A 774 1347 0.5748 0.23 2.41 0.0952 1.96 1.44 1.3624
C5H8O Cyclopentanone 15 A 884 1382 0.6401 0.40 2.09 0.1911 2.44 1.55 1.5750
C5H8O Cyclopentanone 5 A 2041 3115 0.6554 301.60 27.33 11.0369 12.27 1.06 11.5670
C5H8O Cyclopentanone 14 A 958 1387 0.6903 0.21 0.24 0.9069 2.63 1.35 1.9511
C5H8O Cyclopentanone 13 A 1060 1515 0.6997 0.05 0.05 0.8491 1.24 1.08 1.1448
C5H8O Cyclopentanone 12 A 1108 1516 0.7310 0.36 19.10 0.0189 1.80 1.09 1.6571
C5H8O Cyclopentanone 9 A 1450 1812 0.8003 0.00 138.09 0.0000 1.39 12.47 0.1111
C5H8O Cyclopentanone 11 A 1298 1557 0.8336 1.77 5.68 0.3115 1.39 1.09 1.2764
C5H8O Cyclopentanone 10 A 1341 1570 0.8540 0.33 1.25 0.2650 1.46 1.11 1.3219
C4H8O2 1,3-Dioxolane, 2-methyl- 35 A 215 240 0.8942 3.77 2.16 1.7435 1.96 1.39 1.4132
N(CH3)2CONH2 Urea, N,N-dimethyl- 36 A 44 62 0.7095 3.70 1.59 2.3307 1.30 1.84 0.7046
N(CH3)2CONH2 Urea, N,N-dimethyl- 35 A 106 136 0.7797 6.56 6.35 1.0328 2.15 2.37 0.9038
C5H8O Furan, 2,3-dihydro-5-methyl- 36 A 75 161 0.4638 2.59 1.27 2.0373 1.97 1.50 1.3171
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C4H9NO Butanamide 35 A 261 316 0.8252 0.61 259.95 0.0024 1.08 1.25 0.8582
C6H5CH3 toluene 39 A" 16 57 0.2888 0.17 0.20 0.8122 1.04 1.04 1.0002
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C5H11 2-Methylbut-2-yl radical 42 A 50 69 0.7197 0.04 0.07 0.5548 1.83 1.89 0.9683
C6H10 Cyclopentene, 1-methyl- 42 A 142 165 0.8651 0.06 0.13 0.4428 1.66 1.72 0.9634
C6H10 3-Hexyne 22 A 5 7 0.7056 0.00 0.00   1.83 1.85 0.9922
C6H10 Cyclopentene, 4-methyl- 42 A 117 131 0.8981 0.04 0.03 1.1070 2.20 2.18 1.0117
C5H10O 2-Pentanone 42 A" 28 33 0.8522 0.30 0.32 0.9534 1.44 1.46 0.9869
C5H10O Oxetane, 3,3-dimethyl- 24 A' 51 139 0.3654 7.14 6.88 1.0366 3.20 3.25 0.9870
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C6H12 (E)-3-methylpent-2-ene 48 A 59 71 0.8244 0.01 0.04 0.3261 1.85 2.11 0.8729
C6H12 3-methylenepentane 24 A 34 63 0.5327 0.01 0.01 0.3704 2.29 2.37 0.9671
C6H12 (1r,3r)-1,3-dimethylcyclobutane 28 A' 103 129 0.7986 0.01 0.02 0.2650 2.44 2.46 0.9911
C6H12 Ethylcyclobutane 47 A 138 173 0.8022 0.00 0.02 0.2096 1.71 1.72 0.9964
C4H6(CH3)2 dimethylcyclobutane A' 148 3194 0.0465 0.00 48.66 0.0000 1.91 1.11 1.7216
C4H6(CH3)2 dimethylcyclobutane A' 373 3131 0.1190 0.00 27.70 0.0001 2.27 1.06 2.1435
C4H6(CH3)2 dimethylcyclobutane A' 422 3088 0.1366 0.35 23.25 0.0150 2.02 1.04 1.9537
C4H6(CH3)2 dimethylcyclobutane A' 652 3083 0.2115 0.76 21.87 0.0349 2.84 1.03 2.7409
C4H6(CH3)2 dimethylcyclobutane A' 765 1574 0.4860 0.61 2.23 0.2731 1.53 1.12 1.3608
C4H6(CH3)2 dimethylcyclobutane A" 1628 3167 0.5142 1.51 9.11 0.1662 1.09 1.11 0.9839
C4H6(CH3)2 dimethylcyclobutane A" 1632 3104 0.5257 0.17 55.63 0.0031 1.05 1.06 0.9920
C4H6(CH3)2 dimethylcyclobutane A' 943 1556 0.6060 0.47 7.07 0.0671 2.08 1.06 1.9586
C4H6(CH3)2 dimethylcyclobutane A' 994 1469 0.6766 0.21 2.03 0.1030 2.06 1.25 1.6583
C4H6(CH3)2 dimethylcyclobutane A' 1030 1363 0.7559 0.24 6.23 0.0391 1.73 2.08 0.8296
C4H6(CH3)2 dimethylcyclobutane A' 1067 1350 0.7902 0.26 2.47 0.1068 1.72 2.39 0.7176
C4H6(CH3)2 dimethylcyclobutane A' 1091 1245 0.8770 0.28 0.13 2.2262 1.70 1.65 1.0338
C5H12S 1-Butanethiol, 2-methyl- 48 A 57 65 0.8642 8.03 6.74 1.1909 2.28 2.27 1.0046
C5H12S 2-Butanethiol, 3-methyl- 48 A 61 68 0.8979 2.26 1.88 1.2053 2.77 2.71 1.0200
C10H8 Azulene 48 B2 603i 333 -1.8075 24.30 0.92 26.3542 9.14 4.43 2.0599
C10H8 Azulene 47 B2 362 503 0.7199 0.76 1.94 0.3899 4.41 5.62 0.7853
C10H8 Azulene 46 B2 567 784 0.7230 0.00 0.09 0.0000 5.43 5.48 0.9909
C10H8 Azulene 45 B2 912 1083 0.8423 5.63 0.26 21.3502 4.51 1.70 2.6507
Formula Name Mode Number Symmetry Frequency (cm-1) IR Intensity (km mol-1) Reduced mass
HF MP2 ratio HF MP2 ratio HF MP2 ratio
C8H14 Bicyclo[2.2.2]octane 11 A1 26 125 0.2096 0.00 0.00   1.73 1.75 0.9922