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 HF/aug-cc-pVDZ
Calculated values were scaled by 0.9106.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
CH3CONH2 Acetamide 20 A 259 127 -132 2.035
CH3OH Methyl alcohol 12 A" 200 293 93 0.682
CH3COCH3 Acetone 12 A2 77 37 -40 2.086
C2H4+ Ethylene cation 4 Au 84 347 263 0.242
CHONH2 formamide 12 A" 289 163 -125 1.767
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C4H8S Thiophene, tetrahydro- 5 A 1464 2923 1459 0.501
C4H8S Thiophene, tetrahydro- 6 A 1441 2921 1480 0.493
C4H8S Thiophene, tetrahydro- 7 A 1321 2896 1575 0.456
C4H8S Thiophene, tetrahydro- 8 A 1276 2892 1616 0.441
C4H8S Thiophene, tetrahydro- 11 A 1023 1448 425 0.707
C4H8S Thiophene, tetrahydro- 12 A 888 1446 558 0.614
C4H8S Thiophene, tetrahydro- 13 A 829 1345 516 0.616
C4H8S Thiophene, tetrahydro- 14 A 822 1320 498 0.623
C4H8S Thiophene, tetrahydro- 15 A 678 1291 613 0.525
C4H8S Thiophene, tetrahydro- 16 A 472 1262 790 0.374
C4H8S Thiophene, tetrahydro- 17 A 290 1216 926 0.239
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
SiC silicon monocarbide 1 Σ 965 729 -236 1.323
NH2CN cyanamide 5 A' 408 625 217 0.652
C4H6O2 2,3-Butanedione 21 Bg 240 132 -108 1.817
C6H4 Benzyne 24 B2 472 263 -209 1.798
C2H3NO3 Oxamic acid 1 A' 3340 3741 401 0.893
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.223
HCNO fulminic acid 5 Π 224 530 306 0.423
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
CH3ONO Methyl nitrite 15 A" 186 95 -91 1.949
C6H6 Benzvalene 10 A1 996 752 -244 1.325
C2F2 difluoroacetylene 4 Πg 270 461 191 0.585
H2CS- thioformaldehyde anion 4 B1 450 128 -322 3.506
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 125 -46 1.363
C2H+ Ethynyl cation 3 Π 550 827 278 0.664
CH3 Methyl radical 2 A2" 606 383 -224 1.585
CH2OH Hydroxymethyl radical 8 A 482 693 211 0.696
CH2OH Hydroxymethyl radical 9 A 234 364 130 0.642
ClCO carbonyl monochloride 3 A' 335 134 -200 2.493
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.323
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.834
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 94 -264 3.806
HCCN cyanomethylene 5 Π 129 -428 -557 -0.301
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
FOOF Perfluoroperoxide 2 A 630 1017 387 0.619
FOOF Perfluoroperoxide 3 A 360 523 163 0.689
FOOF Perfluoroperoxide 5 B 614 1012 398 0.607
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O4 Dinitrogen tetroxide 4 Au 82 57 -25 1.450
N2O3 Dinitrogen trioxide 6 A' 241 388 147 0.621
N2O3 Dinitrogen trioxide 7 A' 205 323 118 0.635
N2O3 Dinitrogen trioxide 8 A" 414 629 215 0.658
N2O3 Dinitrogen trioxide 9 A" 63 107 44 0.589
C3O Tricarbon monoxide 5 Π 109 38 -71 2.888
NS Mononitrogen monosulfide 1 Σ 1219 808 -411 1.509
SiN Silicon nitride 1 Σ 1151 740 -411 1.555
VO Vanadium monoxide 1 Σ 1011 528 -484 1.917
C3 carbon trimer 3 Πu 63 -87 -150 -0.733
SiP Silicon monophosphide 1 Σ 616 420 -196 1.467
PS phosphorus sulfide 1 Σ 739 484 -255 1.528
CP Carbon monophosphide 1 Σ 1240 916 -324 1.354
BH3CO Borane carbonyl 4 A1 691 506 -185 1.367
AlO Aluminum monoxide 1 Σ 979 681 -298 1.438
C2H4O4 Formic acid dimer 24 Bu 268 201 -67 1.333
PN+ phosphorus nitride cation 1 Σ 1200 613 -587 1.958
Cl3- trichloride anion 2 Σu 327 -115 -442 -2.848
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.653
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.628
F3- trifluoride anion 2 Σu 550 -507 -1057 -1.086
H2POH Phosphinous acid 9 A" 375 242 -133 1.548
Mg2 Magnesium diatomic 1 Σg 51 2 -49 25.493
Al2 Aluminum diatomic 1 Σg 286 455 170 0.628
H2COO dioxymethyl 6 A' 908 510 -398 1.780
NNS Nitrogen sulfide 2 Σ 752 503 -249 1.496
ClONO chlorine nitrite 4 A' 406 688 282 0.590
HSO3 HOSO2 4 A 1097 818 -280 1.342
ONONO Nitrosyl nitrite 9 B2 380 693 313 0.549