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 CISD/6-31G*
Calculated values were scaled by 0.9258.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 169 56 0.670
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3COCH3 Acetone 12 A2 77 48 -29 1.610
C2Cl6 hexachloroethane 12 Eu 114 167 53 0.684
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.700
C2H2 Acetylene 4 Πg 612 469 -143 1.304
HCN+ hydrogen cyanide cation 2 Σ 1800 2388 588 0.754
CHONH2 formamide 12 A" 289 -103 -391 -2.809
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.371
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.740
CH3OCHO methyl formate 17 A" 332 162 -170 2.048
CH3OCHO methyl formate 18 A" 130 56 -74 2.330
C4H8S Thiophene, tetrahydro- 5 A 1464 2955 1491 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2955 1514 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2931 1610 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2930 1654 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1465 442 0.698
C4H8S Thiophene, tetrahydro- 12 A 888 1463 575 0.607
C4H8S Thiophene, tetrahydro- 13 A 829 1345 516 0.616
C4H8S Thiophene, tetrahydro- 14 A 822 1322 500 0.622
C4H8S Thiophene, tetrahydro- 15 A 678 1301 623 0.521
C4H8S Thiophene, tetrahydro- 16 A 472 1271 799 0.371
C4H8S Thiophene, tetrahydro- 17 A 290 1221 931 0.237
NH2CN cyanamide 5 A' 408 631 223 0.647
C4H6O2 2,3-Butanedione 21 Bg 240 123 -117 1.958
C2H3NO3 Oxamic acid 3 A' 2600 3477 877 0.748
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.313
C3H6O Oxetane 18 B1 90 6 -84 15.694
C3O2 Carbon suboxide 7 Πu 61 95 34 0.644
HCNO fulminic acid 5 Π 224 331 107 0.677
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C6H6 Benzvalene 10 A1 996 759 -237 1.313
H2CS- thioformaldehyde anion 4 B1 450 -137 -587 -3.296
NaOH sodium hydroxide 3 Π 300 152 -148 1.974
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.486
C2H Ethynyl radical 3 Π 372 614 243 0.605
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH2OH Hydroxymethyl radical 8 A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 A 234 410 176 0.570
HCCN cyanomethylene 5 Π 129 -444 -573 -0.291
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
FOOF Perfluoroperoxide 5 B 614 918 304 0.669
O3 Ozone 3 B2 1042 1443 401 0.722
NO Nitric oxide 1 Σ 1904 2638 734 0.722
NO2 Nitrogen dioxide 3 B2 1618 3242 1624 0.499
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.692
N2O3 Dinitrogen trioxide 9 A" 63 125 62 0.505
VO Vanadium monoxide 1 Σ 1011 1495 484 0.676
Li2O dilithium oxide 3 Πu 112 80 -31 1.390
C3 carbon trimer 3 Πu 63 125 62 0.506
TiO2 Titanium dioxide 1 A1 959 323 -636 2.969
ZnH2 Zinc hydride 3 Πu 633 482 -151 1.312
PO Phosphorus monoxide 1 Σ 1233 2792 1559 0.442
FO2 Dioxygen monofluoride 2 A' 579 1179 600 0.491
FO2 Dioxygen monofluoride 3 A' 376 603 227 0.623
ClOO chloroperoxy radical 2 A' 414 992 578 0.417
ClOO chloroperoxy radical 3 A' 201 456 254 0.442
PN+ phosphorus nitride cation 1 Σ 1200 2689 1489 0.446
Cl3- trichloride anion 2 Σu 327 189 -138 1.733
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.630
H2POH Phosphinous acid 9 A" 375 256 -119 1.466
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.564
Al2 Aluminum diatomic 1 Σg 286 441 155 0.648
ClS2 Sulfur chloride 1 A' 662 466 -196 1.422
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
ClONO chlorine nitrite 4 A' 406 647 241 0.628
ZnCN Zinc monocyanide 3 Π 212 105 -107 2.018
ONONO Nitrosyl nitrite 9 B2 380 638 258 0.596