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 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
C2Cl6 hexachloroethane 4 A1u 61 91 30 0.671
C2Cl6 hexachloroethane 12 Eu 114 169 55 0.676
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
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
C10H8 naphthalene 12 Au 581 365 -216 1.593
C10H8 naphthalene 27 B2g 770 398 -372 1.932
C10H8 naphthalene 28 B2g 461 -514 -975 -0.896
C9H8 Indene 40 A" 690 494 -196 1.397
C9H8 Indene 41 A" 549 371 -177 1.478
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
C6H5CN phenyl cyanide 19 B1 688 527 -161 1.305
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
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
C6F6 hexafluorobenzene 7 B2g 719 318 -401 2.263
C6F6 hexafluorobenzene 8 B2g 205 111 -94 1.845
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
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
C5H8 1,4-Pentadiene 33 B 331 93 -238 3.544
HCCBr bromoacetylene 4 Π 618 487 -131 1.269
HCCBr bromoacetylene 5 Π 295 181 -114 1.632
HCCCl Chloroacetylene 5 Π 326 159 -167 2.054
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
C6H6 Benzvalene 10 A1 996 728 -268 1.368
C6H10 2-Hexyne 25 A' 115 88 -27 1.303
C6H10 2-Hexyne 38 A" 392 245 -147 1.601
H2CS- thioformaldehyde anion 4 B1 450 -132 -582 -3.401
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
C2Cl2 dichloroacetylene 4 Πg 333 -72 -405 -4.601
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.316
BF3+ boron trifluoride cation 2 A2" 202 542 340 0.373
BF3+ boron trifluoride cation 3 E' 1662 2147 485 0.774
O2 Oxygen diatomic 1 Σg 794 1196 401 0.664
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
ZnCl Zinc monochloride 1 Σ 391 301 -90 1.299
O3 Ozone 3 B2 1042 2169 1127 0.480
NO Nitric oxide 1 Σ 1904 3383 1479 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
ClNO2 Nitryl chloride 3 A1 364 278 -85 1.307
H3O+ hydronium cation 2 A1 954 729 -225 1.308
ZnH Zinc monohydride 1 Σ 1608 1092 -516 1.473
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 2 A' 414 1058 644 0.391
ClOO chloroperoxy radical 3 A' 201 488 287 0.413
OPCl Phosphorus oxychloride 2 A' 308 459 151 0.670
OPCl Phosphorus oxychloride 3 A' 492 288 -204 1.707
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
ClOF3 Chlorine trifluoride oxide 5 A' 319 248 -71 1.288
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506
ONONO Nitrosyl nitrite 9 B2 380 222 -158 1.714