National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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

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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 CID/6-31G*
Calculated values were scaled by 0.9237.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
CH3COCH3 Acetone 12 A2 77 48 -29 1.599
C2Cl6 hexachloroethane 12 Eu 114 166 52 0.685
C2H4+ Ethylene cation 4 Au 84 185 101 0.455
HCN+ hydrogen cyanide cation 2 Σ 1800 2604 804 0.691
CHONH2 formamide 12 A" 289 -102 -390 -2.840
CH3COOCH3 methyl acetate 27 A" 110 81 -29 1.360
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.743
CH3OCHO methyl formate 17 A" 332 161 -171 2.058
CH3OCHO methyl formate 18 A" 130 55 -75 2.374
C4H8S Thiophene, tetrahydro- 17 A 290 1219 929 0.238
C4H8S Thiophene, tetrahydro- 16 A 472 1270 798 0.372
C4H8S Thiophene, tetrahydro- 15 A 678 1300 622 0.522
C4H8S Thiophene, tetrahydro- 14 A 822 1320 498 0.623
C4H8S Thiophene, tetrahydro- 13 A 829 1343 514 0.617
C4H8S Thiophene, tetrahydro- 12 A 888 1461 573 0.608
C4H8S Thiophene, tetrahydro- 11 A 1023 1463 440 0.699
C4H8S Thiophene, tetrahydro- 8 A 1276 2927 1651 0.436
C4H8S Thiophene, tetrahydro- 7 A 1321 2928 1607 0.451
C4H8S Thiophene, tetrahydro- 6 A 1441 2951 1510 0.488
C4H8S Thiophene, tetrahydro- 5 A 1464 2952 1488 0.496
NH2CN cyanamide 5 A' 408 631 223 0.646
C4H6O2 2,3-Butanedione 21 Bg 240 122 -118 1.960
C2H3NO3 Oxamic acid 3 A' 2600 3472 872 0.749
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.321
C6F6 hexafluorobenzene 7 B2g 719 483 -236 1.490
C3H6O Oxetane 18 B1 90 17 -73 5.382
C3O2 Carbon suboxide 7 Πu 61 93 32 0.655
HCNO fulminic acid 5 Π 224 346 122 0.647
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3ONO Methyl nitrite 15 A" 186 36 -150 5.222
NaOH sodium hydroxide 3 Π 300 164 -136 1.831
C6H6 Benzvalene 10 A1 996 758 -238 1.314
H2CS- thioformaldehyde anion 4 B1 450 -124 -574 -3.632
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.668
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.496
CH3 Methyl radical 2 A2" 606 393 -214 1.544
C2H Ethynyl radical 3 Π 372 705 334 0.527
HCCN cyanomethylene 5 Π 129 -448 -577 -0.288
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
CH2OH Hydroxymethyl radical 8 A 482 707 225 0.682
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
FOOF Perfluoroperoxide 5 B 614 928 314 0.661
N2O Nitrous oxide 1 Σ 2282 1287 -995 1.773
N2O Nitrous oxide 2 Σ 1298 2280 982 0.569
O3 Ozone 3 B2 1042 1544 502 0.675
NO Nitric oxide 1 Σ 1904 2814 910 0.677
NO2 Nitrogen dioxide 3 B2 1618 2441 823 0.663
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.691
N2O3 Dinitrogen trioxide 7 A' 205 294 89 0.697
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
VO Vanadium monoxide 1 Σ 1011 1764 753 0.573
PO Phosphorus monoxide 1 Σ 1233 2511 1278 0.491
ClOO chloroperoxy radical 2 A' 414 989 575 0.418
ClOO chloroperoxy radical 3 A' 201 458 257 0.440
PN+ phosphorus nitride cation 1 Σ 1200 2387 1187 0.503
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.629
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.627
C3 carbon trimer 3 Πu 63 122 59 0.518
FO Oxygen monofluoride 1 Σ 1053 2744 1691 0.384
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
AlO Aluminum monoxide 1 Σ 979 745 -234 1.314
ClONO chlorine nitrite 4 A' 406 650 244 0.624
Cl3- trichloride anion 2 Σu 327 181 -146 1.804
H2POH Phosphinous acid 9 A" 375 256 -119 1.464
Mg2 Magnesium diatomic 1 Σg 51 15 -37 3.507
Al2 Aluminum diatomic 1 Σg 286 447 161 0.640
ZnCN Zinc monocyanide 3 Π 212 103 -109 2.053
ONONO Nitrosyl nitrite 9 B2 380 644 264 0.590
F3- trifluoride anion 2 Σu 550 416 -134 1.322