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/3-21G*
Calculated values were scaled by 0.9026.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 404 145 0.641
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
C2Cl6 hexachloroethane 12 Eu 114 163 49 0.698
C2H4+ Ethylene cation 4 Au 84 248 164 0.339
CHONH2 formamide 12 A" 289 495 206 0.583
C3F8 perfluoropropane 13 A2 276 205 -71 1.347
CH3COCH2CH3 2-Butanone 33 A" 87 51 -36 1.710
C3H6O 2-Propen-1-ol 24 A 188 93 -95 2.024
C2H2O2 Ethanedial 7 Au 127 189 62 0.671
C4H8S Thiophene, tetrahydro- 5 A 1464 2928 1464 0.500
C4H8S Thiophene, tetrahydro- 6 A 1441 2927 1486 0.492
C4H8S Thiophene, tetrahydro- 7 A 1321 2910 1589 0.454
C4H8S Thiophene, tetrahydro- 8 A 1276 2908 1632 0.439
C4H8S Thiophene, tetrahydro- 11 A 1023 1486 463 0.688
C4H8S Thiophene, tetrahydro- 12 A 888 1482 594 0.599
C4H8S Thiophene, tetrahydro- 13 A 829 1349 520 0.614
C4H8S Thiophene, tetrahydro- 14 A 822 1342 520 0.612
C4H8S Thiophene, tetrahydro- 15 A 678 1310 632 0.517
C4H8S Thiophene, tetrahydro- 16 A 472 1297 825 0.364
C4H8S Thiophene, tetrahydro- 17 A 290 1239 949 0.234
C5H8 Cyclopentene 18 A' 254 114 -140 2.221
C2H2N4 sym-tetrazine 13 B2u 883 630 -253 1.402
C2H2N4 sym-tetrazine 18 B3u 254 389 135 0.653
CH2NN diazomethane 6 B1 406 580 174 0.700
C4H6O2 2,3-Butanedione 16 Au 48 70 22 0.681
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.414
C2N2 Cyanogen 4 Πg 503 728 225 0.691
C2H3NO3 Oxamic acid 3 A' 2600 3413 813 0.762
C2H3NO3 Oxamic acid 21 A" 162 102 -60 1.588
C3O2 Carbon suboxide 7 Πu 61 139 78 0.440
HCNO fulminic acid 3 Σ 1254 726 -528 1.727
HCNO fulminic acid 4 Π 537 796 258 0.675
HCNO fulminic acid 5 Π 224 480 256 0.467
Zn(CH3)2 dimethyl zinc 11 E' 134 -52 -186 -2.571
C5H8 1,4-Pentadiene 16 A 137 303 166 0.452
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
H2CS- thioformaldehyde anion 4 B1 450 192 -258 2.350
C4N2 2-Butynedinitrile 6 Πg 504 889 385 0.567
CaO Calcium monoxide 1 Σ 732 505 -227 1.449
LiOH lithium hydroxide 3 Π 257 421 164 0.609
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 224 80 0.643
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.468
C2H5 Ethyl radical 9 A' 528 395 -133 1.337
C2H+ Ethynyl cation 3 Π 550 853 304 0.644
CH3 Methyl radical 2 A2" 606 382 -224 1.586
CH2OH Hydroxymethyl radical 9 A 234 350 116 0.668
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 847 -289 1.341
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 127 -137 2.076
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 89 -269 4.001
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 356 113 0.682
HCCN cyanomethylene 5 Π 129 300 171 0.430
HO2 Hydroperoxy radical 3 A' 1098 760 -337 1.443
OH- hydroxide anion 1 Σ 3738 2637 -1102 1.418
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
CH2CHO Vinyloxy radical 11 A" 557 814 257 0.684
C2Cl2 dichloroacetylene 4 Πg 333 595 262 0.560
HClO4 perchloric acid 12 A" 191 98 -93 1.945
H2O2 Hydrogen peroxide 4 A 371 81 -290 4.591
HN3 hydrogen azide 4 A' 1151 832 -318 1.382
FOOF Perfluoroperoxide 2 A 630 952 322 0.662
FOOF Perfluoroperoxide 4 A 202 123 -79 1.636
FOOF Perfluoroperoxide 5 B 614 1074 460 0.572
FNO3 Fluorine nitrate 9 A" 152 110 -42 1.376
N2O Nitrous oxide 2 Σ 1298 739 -559 1.756
O3 Ozone 3 B2 1042 711 -331 1.466
OClO- Chlorine dioxide anion 1 A1 790 294 -496 2.683
OClO- Chlorine dioxide anion 2 A1 418 238 -180 1.758
OClO- Chlorine dioxide anion 3 B2 823 532 -291 1.547
NO Nitric oxide 1 Σ 1904 681 -1224 2.798
NO2 Nitrogen dioxide 3 B2 1618 1132 -486 1.429
N2O4 Dinitrogen tetroxide 3 Ag 265 392 127 0.676
N2O3 Dinitrogen trioxide 6 A' 241 378 137 0.638
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
C3O Tricarbon monoxide 5 Π 109 210 101 0.519
NS Mononitrogen monosulfide 1 Σ 1219 731 -488 1.668
SiN Silicon nitride 1 Σ 1151 761 -390 1.513
VO Vanadium monoxide 1 Σ 1011 637 -374 1.588
FO Oxygen monofluoride 1 Σ 1053 109 -944 9.636
C3 carbon trimer 3 Πu 63 259 196 0.244
TiO Titanium monoxide 1 Σ 1009 734 -275 1.374
SiP Silicon monophosphide 1 Σ 616 437 -179 1.410
CaOH Calcium monohydroxide 3 Π 353 526 173 0.671
Cu2 Copper dimer 1 Σg 265 161 -103 1.639
NCl nitrogen monochloride 1 Σ 828 488 -340 1.697
PS phosphorus sulfide 1 Σ 739 506 -233 1.459
BH3CO Borane carbonyl 4 A1 691 505 -186 1.368
ClNO2 Nitryl chloride 5 B2 1684 1234 -450 1.364
HOClO Chlorous acid 3 A 978 722 -256 1.355
HOClO Chlorous acid 4 A 592 427 -164 1.384
NBr nitrogen monobromide 1 Σ 692 93 -599 7.442
H3O+ hydronium cation 2 A1 954 513 -441 1.860
ZnH2 Zinc hydride 3 Πu 633 271 -361 2.333
PO Phosphorus monoxide 1 Σ 1233 713 -520 1.730
ClO Monochlorine monoxide 1 Σ 854 552 -302 1.546
BrO Bromine monoxide 1 Σ 726 291 -435 2.498
PN+ phosphorus nitride cation 1 Σ 1200 608 -592 1.975
Cl3- trichloride anion 2 Σu 327 148 -179 2.203
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 309 -183 1.593
H2OH2O water dimer 7 A' 143 221 78 0.648
H2OH2O water dimer 8 A' 103 181 78 0.568
H2OH2O water dimer 10 A" 523 750 227 0.697
H2OH2O water dimer 11 A" 108 185 77 0.583
H2OH2O water dimer 12 A" 88 137 49 0.644
H2POH Phosphinous acid 9 A" 375 251 -124 1.495
Mg2 Magnesium diatomic 1 Σg 51 344 293 0.149
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.531
ClSO Sulfur chloride oxide 1 A' 1163 755 -408 1.541
H2COO dioxymethyl 6 A' 908 507 -401 1.791
NNS Nitrogen sulfide 2 Σ 752 522 -230 1.442
INO Nitrosyl iodide 2 A' 216 533 317 0.405
INO Nitrosyl iodide 3 A' 470 267 -203 1.761
ClONO chlorine nitrite 4 A' 406 645 239 0.630
ONONO Nitrosyl nitrite 9 B2 380 643 263 0.591