return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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 MP2/6-31+G**
Calculated values were scaled by 0.9406.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 306 106 0.653
C6H6 Benzene 8 B2g 703 274 -429 2.563
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 313 99 0.685
C2H4+ Ethylene cation 4 Au 84 -103 -187 -0.816
HCN+ hydrogen cyanide cation 1 Σ 3050 3743 693 0.815
HCN+ hydrogen cyanide cation 2 Σ 1800 2783 983 0.647
CHONH2 formamide 12 A" 289 -127 -416 -2.276
C3F8 perfluoropropane 13 A2 276 213 -63 1.293
C10H8 naphthalene 12 Au 581 182 -399 3.191
C10H8 naphthalene 13 Au 195 -285 -480 -0.684
C10H8 naphthalene 16 B1g 386 297 -89 1.302
C10H8 naphthalene 27 B2g 770 334 -436 2.305
C10H8 naphthalene 28 B2g 461 -815 -1276 -0.565
C10H8 naphthalene 47 B3u 476 358 -118 1.329
C10H8 naphthalene 48 B3u 176 134 -42 1.313
C9H8 Indene 40 A" 690 418 -273 1.653
C9H8 Indene 41 A" 549 342 -207 1.606
C9H8 Indene 43 A" 388 178 -210 2.181
C9H8 Indene 44 A" 206 152 -54 1.354
C9H8 Indene 45 A" 189 -518 -707 -0.364
C6H5CN phenyl cyanide 19 B1 688 421 -267 1.635
C6H5CN phenyl cyanide 20 B1 542 330 -212 1.642
C6H5CN phenyl cyanide 21 B1 372 204 -168 1.826
C6H5CN phenyl cyanide 22 B1 141 107 -34 1.321
C6H5CHO benzaldehyde 32 A" 688 376 -312 1.830
C6H5CHO benzaldehyde 33 A" 450 351 -99 1.282
C6H5CHO benzaldehyde 34 A" 400 272 -128 1.473
C6H5CHO benzaldehyde 36 A" 111 86 -25 1.288
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.771
C6H5Cl chlorobenzene 18 B1 685 395 -289 1.732
C6H5Cl chlorobenzene 19 B1 467 245 -222 1.906
C5H12 Pentane 23 A2 131 97 -34 1.347
C6F6 hexafluorobenzene 7 B2g 719 176 -543 4.089
C6F6 hexafluorobenzene 8 B2g 205 -635 -840 -0.323
C6F6 hexafluorobenzene 19 E2u 645 505 -140 1.278
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.326
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.303
C6H5F Fluorobenzene 18 B1 685 458 -227 1.496
C6H5F Fluorobenzene 19 B1 500 331 -169 1.513
C3H6O Oxetane 18 B1 90 -107 -197 -0.838
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
HCNO fulminic acid 5 Π 224 -341 -565 -0.658
HCCCl Chloroacetylene 5 Π 326 158 -168 2.057
CO+ carbon monoxide cation 1 Σ 2214 2720 505 0.814
C6H6 Benzvalene 10 A1 996 736 -260 1.354
C2F2 difluoroacetylene 4 Πg 270 211 -59 1.282
H2CS- thioformaldehyde anion 4 B1 450 268 -182 1.681
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 311 -145 1.467
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.845
CN Cyano radical 1 Σ 2069 2687 619 0.770
C6H5O phenoxy radical 19 B1 472 358 -114 1.318
C2H Ethynyl radical 2 Σ 1841 2325 484 0.792
C2H Ethynyl radical 3 Π 372 751 379 0.495
CH3 Methyl radical 2 A2" 606 444 -163 1.366
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.323
C6H8 (Z)-hexa-1,3,5-triene 22 B1 818 548 -270 1.492
C6H8 (Z)-hexa-1,3,5-triene 23 B1 589 70 -519 8.389
C6H8 (Z)-hexa-1,3,5-triene 28 B2 3050 1594 -1456 1.913
C6H8 (Z)-hexa-1,3,5-triene 34 B2 950 649 -301 1.464
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 329 -150 1.455
HCCN cyanomethylene 5 Π 129 -574 -703 -0.225
CCl3 Trichloromethyl radical 2 A1 251 359 108 0.700
C6H6 Trimethylenecycopropane 10 A2" 212 155 -57 1.371
C6H6 Trimethylenecycopropane 20 E" 340 233 -107 1.459
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH2CHO Vinyloxy radical 10 A" 703 1007 304 0.698
SiO2 silicon dioxide 3 Πu 273 202 -70 1.348
O2+ diatomic oxygen cation 1 Σg 1906 1273 -633 1.498
O2 Oxygen diatomic 1 Σg 1484 1129 -354 1.313
FOOF Perfluoroperoxide 3 A 360 241 -119 1.492
FOOF Perfluoroperoxide 4 A 202 126 -76 1.609
FNO3 Fluorine nitrate 6 A' 455 354 -101 1.284
O3 Ozone 3 B2 1042 2256 1213 0.462
NO Nitric oxide 1 Σ 1904 3625 1721 0.525
VO Vanadium monoxide 1 Σ 1011 2065 1054 0.490
Li2O dilithium oxide 3 Πu 112 61 -50 1.822
FO Oxygen monofluoride 1 Σ 1053 2166 1113 0.486
C3 carbon trimer 3 Πu 63 99 36 0.639
C5H5- cylopentadienyl anion 14 E2" 600 462 -138 1.299
PS phosphorus sulfide 1 Σ 739 1184 445 0.624
PO Phosphorus monoxide 1 Σ 1233 3145 1911 0.392
AlO Aluminum monoxide 1 Σ 979 411 -569 2.385
ClONO2 Chlorine nitrate 6 A' 434 340 -94 1.277
FO2 Dioxygen monofluoride 1 A' 1487 2787 1300 0.534
FO2 Dioxygen monofluoride 2 A' 579 1182 603 0.490
FO2 Dioxygen monofluoride 3 A' 376 628 252 0.599
SCN thiocyanato radical 1 Σ 1942 2412 470 0.805
C5H6N+ Pyridinium 19 B1 667 506 -160 1.317
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.726
H2OH2O water dimer 8 A' 103 160 57 0.642
H2OH2O water dimer 11 A" 108 168 60 0.645
H2OH2O water dimer 12 A" 88 135 47 0.650
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 51 23 -28 2.258
ClOF3 Chlorine trifluoride oxide 5 A' 319 244 -75 1.305
BrONO2 Bromine nitrate 5 A' 564 441 -123 1.278
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
ClONO chlorine nitrite 4 A' 406 267 -139 1.522
BrONO Bromine nitrite 4 A' 391 295 -96 1.326
ONONO Nitrosyl nitrite 9 B2 380 3 -377 109.345