National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at MP2/6-311G*
Calculated values were scaled by 0.9503.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.698
CH3CONH2 Acetamide 20 A 259 379 121 0.682
CH3COOH Acetic acid 18 A" 93 71 -22 1.301
CH3OH Methyl alcohol 12 A" 200 352 152 0.569
CH3COCH3 Acetone 12 A2 77 -23 -100 -3.321
C6H6 Benzene 8 B2g 703 379 -324 1.855
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 330 116 0.649
C2H4+ Ethylene cation 4 Au 84 -79 -163 -1.069
C2H2 Acetylene 4 Πg 612 378 -234 1.620
HCN+ hydrogen cyanide cation 1 Σ 3050 3689 639 0.827
HCN+ hydrogen cyanide cation 2 Σ 1800 2758 958 0.653
CH3CCH propyne 10 E 328 227 -101 1.446
CHONH2 formamide 12 A" 289 -220 -509 -1.311
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.331
CH3COCH2CH3 2-Butanone 33 A" 87 -38 -125 -2.318
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.355
C9H8 Indene 40 A" 690 494 -196 1.397
C9H8 Indene 41 A" 549 371 -177 1.478
C10H8 naphthalene 28 B2g 461 -514 -975 -0.896
C10H8 naphthalene 27 B2g 770 398 -372 1.932
C10H8 naphthalene 12 Au 581 365 -216 1.593
C6H5NO2 Nitrobenzene 22 B1 675 436 -239 1.547
C6H5CHCH2 Styrene 38 A" 633 392 -241 1.616
C6H5CHCH2 Styrene 40 A" 422 301 -121 1.404
C6H5CHO benzaldehyde 32 A" 688 411 -277 1.673
C6H4O2 parabenzoquinone 17 B2g 241 160 -81 1.503
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.306
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.714
C6H5Cl chlorobenzene 18 B1 685 422 -263 1.624
C6H5Cl chlorobenzene 19 B1 467 370 -97 1.264
C5H12 Pentane 23 A2 131 96 -35 1.360
C4H8O Furan, tetrahydro- 33 B 137 -41 -178 -3.330
C4H8S Thiophene, tetrahydro- 3 A 2922 1320 -1602 2.213
C4H8S Thiophene, tetrahydro- 4 A 2862 1284 -1578 2.230
C4H8S Thiophene, tetrahydro- 6 A 1441 1022 -419 1.409
C4H8S Thiophene, tetrahydro- 7 A 1321 875 -446 1.510
C4H8S Thiophene, tetrahydro- 8 A 1276 684 -592 1.866
C4H8S Thiophene, tetrahydro- 9 A 1213 287 -926 4.226
C4H8S Thiophene, tetrahydro- 26 B 1196 3014 1818 0.397
C4H8S Thiophene, tetrahydro- 27 B 1125 2948 1823 0.382
C4H8S Thiophene, tetrahydro- 28 B 1061 2933 1872 0.362
C4H8S Thiophene, tetrahydro- 29 B 1037 1454 417 0.713
C4H8S Thiophene, tetrahydro- 32 B 516 872 356 0.591
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 151 -42 1.279
C5H8 Cyclopentene 18 A' 254 179 -75 1.423
CH2NN diazomethane 6 B1 406 -217 -623 -1.873
NH2CN cyanamide 5 A' 408 669 261 0.610
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.022
C4H2 Diacetylene 7 Πg 482 -328 -810 -1.471
C4H2 Diacetylene 8 Πu 630 445 -185 1.415
C6H5F Fluorobenzene 18 B1 685 507 -178 1.352
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.748
C2H3NO3 Oxamic acid 20 A" 315 150 -165 2.095
C2H3NO3 Oxamic acid 21 A" 162 -61 -223 -2.661
CH3CCCH3 2-Butyne 16 E" 371 170 -201 2.182
C3H6O Oxetane 18 B1 90 -54 -143 -1.674
C3O2 Carbon suboxide 7 Πu 61 37 -24 1.648
HCNO fulminic acid 5 Π 224 -359 -584 -0.623
CD4 methane-d4 1 A1 2109 2925 816 0.721
CD4 methane-d4 2 E 1092 1526 434 0.716
CD4 methane-d4 3 T2 2259 3055 796 0.739
CD3F methylfluoride-d3 1 A1 2110 2939 829 0.718
CD3F methylfluoride-d3 4 E 2258 3036 778 0.744
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
C5H8 1,4-Pentadiene 33 B 331 93 -238 3.544
HCCCl Chloroacetylene 5 Π 326 159 -167 2.054
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.523
COBr2 Carbonic dibromide 4 B1 757 498 -259 1.521
C6H8 1,4-Cyclohexadiene 19 B1u 108 57 -51 1.887
C6H8 1,4-Cyclohexadiene 23 B2g 403 319 -84 1.265
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
CH3D methane-d 2 A1 2200 2925 725 0.752
CH2D2 methane-d2 2 A1 2202 2925 723 0.753
CH2D2 methane-d2 6 B1 2234 3055 821 0.731
CHD3 methane-d3 2 A1 2142 2925 783 0.732
CHD3 methane-d3 4 E 2263 3055 792 0.741
C6H10 2-Hexyne 38 A" 392 245 -147 1.601
C6H10 2-Hexyne 25 A' 115 88 -27 1.303
CD3Cl methyl chloride d3 1 A1 2160 2966 806 0.728
CD3Cl methyl chloride d3 4 E 2283 3071 788 0.743
CDCl3 trichloromethane-d 1 A1 2266 3054 788 0.742
CaO Calcium monoxide 1 Σ 732 505 -227 1.449
LiOH lithium hydroxide 3 Π 257 396 140 0.648
NaOH sodium hydroxide 3 Π 300 197 -103 1.520
CN Cyano radical 1 Σ 2069 2715 646 0.762
C2H Ethynyl radical 2 Σ 1841 2344 503 0.785
C2H Ethynyl radical 3 Π 372 764 393 0.486
CH3 Methyl radical 2 A2" 606 406 -200 1.493
CH2OH Hydroxymethyl radical 8 A 482 711 229 0.678
CH2OH Hydroxymethyl radical 9 A 234 462 228 0.506
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 115 -149 2.305
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.083
C6H6 2,4-Hexadiyne 14 E' 353 108 -245 3.258
CHCl2 dichloromethyl radical 4 A' 190 306 116 0.620
CH2CHO Vinyloxy radical 10 A" 703 1017 314 0.691
C4H6 Methylenecyclopropane 17 B1 360 258 -102 1.395
DCl Hydrochloric acid-d 1 Σ 2145 2803 658 0.765
D2 Deuterium diatomic 1 Σg 3116 4237 1121 0.735
BF3+ boron trifluoride cation 3 E' 1662 2147 485 0.774
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.316
C2Cl2 dichloroacetylene 4 Πg 333 -72 -405 -4.601
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
FOOF Perfluoroperoxide 3 A 360 233 -127 1.548
FOOF Perfluoroperoxide 4 A 202 127 -75 1.585
D2O Deuterium oxide 1 A1 2671 3668 997 0.728
D2O Deuterium oxide 2 A1 1178 1652 474 0.713
D2O Deuterium oxide 3 B2 2788 3798 1010 0.734
AsH3+ Arsine cation 2 A1 452 675 223 0.670
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.334
ZnCl Zinc monochloride 1 Σ 391 301 -90 1.299
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.395
O3 Ozone 3 B2 1042 2169 1127 0.480
NO Nitric oxide 1 Σ 1904 3381 1477 0.563
NO2 Nitrogen dioxide 3 B2 1618 2326 708 0.696
N2O4 Dinitrogen tetroxide 9 B2u 265 195 -70 1.356
N2O3 Dinitrogen trioxide 9 A" 63 163 100 0.386
VO Vanadium monoxide 1 Σ 1011 1823 812 0.555
Li2O dilithium oxide 3 Πu 112 61 -50 1.825
C3 carbon trimer 3 Πu 63 163 100 0.388
C5H5- cylopentadienyl anion 8 E1" 625 470 -155 1.329
C5H5- cylopentadienyl anion 14 E2" 600 445 -155 1.349
CaOH Calcium monohydroxide 2 Σ 353 626 273 0.563
CaOH Calcium monohydroxide 3 Π 609 361 -248 1.689
ClNO2 Nitryl chloride 3 A1 364 278 -85 1.307
Fe(CO)5 Iron pentacarbonyl 3 A1' 443 26 -416 16.760
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 16 -397 25.394
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 -68 -451 -5.609
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 30 -589 20.858
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 -25 -454 -17.010
Fe(CO)5 Iron pentacarbonyl 11 E' 645 18 -627 35.960
Fe(CO)5 Iron pentacarbonyl 12 E' 543 6 -537 94.297
Fe(CO)5 Iron pentacarbonyl 13 E' 474 -27 -501 -17.438
Fe(CO)5 Iron pentacarbonyl 14 E' 105 -47 -152 -2.216
Fe(CO)5 Iron pentacarbonyl 16 E" 488 -24 -512 -20.689
Fe(CO)5 Iron pentacarbonyl 17 E" 375 -58 -433 -6.449
D2S Hydrogen sulfide-d2 1 A1 1896 2570 674 0.738
D2S Hydrogen sulfide-d2 3 B2 1999 2591 592 0.771
ND3 Ammonia-d3 1 A1 2420 3367 947 0.719
ND3 Ammonia-d3 2 A1 748 1097 349 0.682
ND3 Ammonia-d3 3 E 2564 3510 946 0.731
ND3 Ammonia-d3 4 E 1191 1684 493 0.707
DO Hydroxyl-d 1 Σ 2720 3605 885 0.754
DOCl Hypochlorous acid-d 1 A' 2666 3598 932 0.741
NH2+ Amino cation 2 A1 1350 809 -541 1.668
DS Mercapto-d 1 Σ 1886 2544 658 0.741
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.631
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.637
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.368
H3O+ hydronium cation 2 A1 954 729 -225 1.308
ZnH Zinc monohydride 1 Σ 1608 1092 -516 1.473
DF Hydrofluoric acid-d 1 Σ 2998 3889 891 0.771
PO Phosphorus monoxide 1 Σ 1233 3580 2346 0.345
AlO Aluminum monoxide 1 Σ 979 746 -234 1.314
FO2 Dioxygen monofluoride 1 A' 1487 2031 544 0.732
SCN thiocyanato radical 1 Σ 1942 2414 472 0.805
ClOO chloroperoxy radical 3 A' 201 488 287 0.413
ClOO chloroperoxy radical 2 A' 414 1058 644 0.391
NCO isocyanato radical 1 Σ 1921 2360 438 0.814
H2OH2O water dimer 7 A' 143 205 62 0.697
H2OH2O water dimer 8 A' 103 152 49 0.676
H2OH2O water dimer 11 A" 108 167 59 0.649
H2POH Phosphinous acid 9 A" 375 273 -102 1.373
AsN Arsenic mononitride 1 Σ 1069 818 -251 1.306
Mg2 Magnesium diatomic 1 Σg 51 27 -24 1.895
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506
CH3BO Borane, methyloxo- 7 E 897 1433 536 0.626
ONONO Nitrosyl nitrite 9 B2 380 222 -158 1.714