return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 MP3=FULL/TZVP
Calculated values were scaled by 0.9337.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.648
HCN+ hydrogen cyanide cation 2 Σ 1800 2640 840 0.682
CH3CCH propyne 10 E 328 190 -138 1.722
CH3SCH3 Dimethyl sulfide 11 torsion A2 175 120 -55 1.457
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.370
C10H8 naphthalene 10 Au 970 693 -277 1.400
C10H8 naphthalene 11 Au 841 605 -236 1.390
C10H8 naphthalene 12 Au 581 137 -444 4.253
C10H8 naphthalene 13 Au 195 -1358 -1553 -0.144
C10H8 naphthalene 14 B1g 943 674 -269 1.400
C10H8 naphthalene 16 B1g 386 -94 -480 -4.110
C10H8 naphthalene 25 B2g 980 725 -255 1.351
C10H8 naphthalene 26 B2g 876 591 -285 1.482
C10H8 naphthalene 27 B2g 770 -509 -1279 -1.511
C10H8 naphthalene 28 B2g 461 -2196 -2657 -0.210
C10H8 naphthalene 45 B3u 958 700 -258 1.368
C10H8 naphthalene 46 B3u 782 569 -213 1.373
C10H8 naphthalene 47 B3u 476 123 -353 3.877
C10H8 naphthalene 48 B3u 176 -434 -610 -0.406
C6H4Cl2 1,4-dichlorobenzene 7 Au 951 687 -264 1.385
C6H4Cl2 1,4-dichlorobenzene 8 Au 405 231 -174 1.755
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 263 -424 2.613
C6H4Cl2 1,4-dichlorobenzene 17 B2g 298 -1325 -1623 -0.225
C6H4Cl2 1,4-dichlorobenzene 29 B3u 485 319 -166 1.520
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 85 -37 1.435
CH3CH2CH2CH3 Butane 5 Ag 1442 404 -1038 3.574
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 30 Bu 1461 2878 1417 0.508
CH3CH2CH2CH3 Butane 36 Bu 271 2952 2681 0.092
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.654
C4H5N Pyrrole 10 A2 864 652 -212 1.325
C4H5N Pyrrole 12 A2 614 -245 -859 -2.509
C4H5N Pyrrole 16 B1 475 161 -314 2.954
CHSNH2 thioformamide 12 A" 393 -137 -530 -2.865
C3F6 hexafluoropropene 21 A" 60 34 -26 1.780
C4H4Se selenophene 9 A2 915 700 -215 1.307
C4H4Se selenophene 11 A2 535 352 -183 1.518
C3H4N2 1H-Imidazole 21 A" 539 264 -275 2.043
CH2N4 1H-Tetrazole 15 A" 578 447 -131 1.292
C4H2 Diacetylene 7 Πg 482 321 -161 1.500
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.396
C3H6O Oxetane 18 B1 90 -35 -124 -2.596
C3O2 Carbon suboxide 7 Πu 61 -150 -211 -0.408
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2423 4.693
P(CH3)3 trimethylphosphine 22 E 259 168 -91 1.543
C6H6 Benzvalene 10 A1 996 739 -257 1.348
CH3PHCH3 dimethylphosphine 24 A" 184 128 -56 1.438
H2CS- thioformaldehyde anion 4 B1 450 143 -307 3.150
CH2CHSH Ethenethiol 13 A" 972 727 -245 1.338
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 216 -121 1.558
CH2ClCCCl 1,3-dichloropropyne 15 A" 176 135 -41 1.304
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.289
CN Cyano radical 1 Σ 2042 2510 468 0.814
C2H Ethynyl radical 2 Σ 1841 2255 415 0.816
C2H Ethynyl radical 3 torsion Π 372 711 339 0.523
CH3 Methyl radical 2 torsion A2" 606 435 -172 1.395
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.569
HCCN cyanomethylene 5 Π 129 -499 -628 -0.258
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
CH2Cl chloromethyl radical 4 B1 402 -179 -581 -2.242
BF3+ boron trifluoride cation 5 B2 1791 3134 1343 0.571
HN3+ Hydrazoic acid cation 2 A' 1850 2818 968 0.656
CaBr2 Calcium dibromide 3 Πu 72 46 -26 1.565
HOCl+ hypochlorous acid cation 3 A' 830 1195 365 0.695
O3 Ozone 3 B2 1042 1620 578 0.643
NO Nitric oxide 1 Σ 1876 2622 746 0.716
NO2 Nitrogen dioxide 3 B2 1618 2327 709 0.695
C3O Tricarbon monoxide 5 Π 109 -125 -234 -0.875
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
VO Vanadium monoxide 1 Σ 1002 1878 876 0.533
C3 carbon trimer 3 Πu 63 -181 -244 -0.351
C4 Carbon tetramer 4 Πg 323 120 -203 2.703
S3 Sulfur trimer 2 A1 281 555 274 0.507
SiH2D2 silane-d2 6 B1 2183 1551 -632 1.408
SiH2D2 silane-d2 8 B2 1601 2146 545 0.746
PO Phosphorus monoxide 1 Σ 1220 2218 997 0.550
BH2NH2 Boranamine 8 B1 670 505 -165 1.328
C5H6N+ Pyridinium 19 B1 667 365 -302 1.828
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.453
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.515
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.668
B4H10 Tetraborane(10) 36 B2 236 342 106 0.690
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 457 -143 1.312
B5H9 pentaborane9 22 E 1409 1053 -356 1.339
CaS Calcium sulfide 1 Σ 459 300 -159 1.530
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.655
H2OH2O water dimer 8 A' 103 157 54 0.658
H2POH Phosphinous acid 9 A" 375 251 -124 1.495
Mg2 Magnesium diatomic 1 Σg 48 11 -37 4.452
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.382
H2CNCN cyanamide, methylene 3 A' 2208 2947 739 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2262 641 0.717
SNO Nitrogen oxide sulfide 3 A' 792 493 -299 1.607
ONNO NO dimer 3 A1 135 247 113 0.544
ONNO NO dimer 4 torsion A2 117 207 90 0.566
ONNO NO dimer 6 B2 429 633 204 0.678
ClONO chlorine nitrite 4 A' 406 595 189 0.682
ONONO Nitrosyl nitrite 9 B2 380 555 175 0.685
NSO sulfinyl amidogen 2 A' 1010 709 -301 1.424