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 B2PLYP/6-31+G**
Calculated values were scaled by 0.9524.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 301 101 0.664
C2H4+ Ethylene cation 4 torsion Au 84 -355 -439 -0.237
CHONH2 formamide 12 torsion A" 289 180 -109 1.606
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.422
C2Br4 tetrabromoethene 7 B2g 464 959 495 0.484
C10H8 naphthalene 27 B2g 770 490 -280 1.571
C10H8 naphthalene 28 B2g 461 336 -125 1.372
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 493 -202 1.411
C6H4Cl2 1,2-dichlorobenzene 15 A2 504 239 -265 2.109
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 455 -232 1.510
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.282
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 69 -22 1.318
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.527
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.415
CH3CH2CH2CH3 Butane 36 Bu 271 2996 2725 0.090
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.735
CH2ClCHO chloroacetaldehyde 15 A" 59 151 92 0.390
C3F6 hexafluoropropene 21 A" 60 27 -33 2.222
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 979 -412 1.421
C3H6O Oxetane 18 B1 90 -56 -146 -1.606
C3O2 Carbon suboxide 7 Πu 61 154 93 0.397
HCNO fulminic acid 5 torsion Π 224 -111 -335 -2.019
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 519 -153 1.294
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.609
HCCBr bromoacetylene 5 Π 295 436 141 0.676
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.336
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 264 -186 1.706
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 223 -59 1.266
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 212 -125 1.592
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.316
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.555
HCCN cyanomethylene 5 Π 129 -379 -508 -0.340
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH2Cl chloromethyl radical 4 B1 402 122 -280 3.299
BF3+ boron trifluoride cation 5 B2 1791 1054 -737 1.700
BeBr2 Beryllium bromide 3 Πu 207 299 92 0.693
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.304
C3O Tricarbon monoxide 5 Π 109 182 73 0.598
AsSe Arsenic monoselenide 1 Σ 280 501 221 0.559
Li2O dilithium oxide 3 Πu 112 83 -29 1.347
SiC2 Silicon dicarbide 3 B2 196 -47 -243 -4.196
C3 carbon trimer 3 Πu 63 154 90 0.413
S3 Sulfur trimer 2 A1 281 536 255 0.525
SiH2D2 silane-d2 6 B1 2183 1580 -603 1.381
SiH2D2 silane-d2 8 B2 1601 2187 586 0.732
ClOO chloroperoxy radical 2 A' 414 671 257 0.617
ClOO chloroperoxy radical 3 A' 201 405 204 0.497
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.431
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.636
B4H10 Tetraborane(10) 19 A2 662 411 -251 1.610
B4H10 Tetraborane(10) 36 B2 236 354 118 0.666
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 779 -257 1.330
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1062 -347 1.327
OBrO Bromine dioxide radical 3 B2 849 8369 7521 0.101
OPCl Phosphorus oxychloride 2 A' 308 463 155 0.665
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.737
H2OH2O water dimer 8 A' 103 162 59 0.635
H2OH2O water dimer 11 A" 108 171 63 0.632
H2OH2O water dimer 12 A" 88 136 48 0.646
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.397
NH2NN+ hydrazoic acid, protonated 6 A' 489 362 -127 1.351
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2137 516 0.759
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.458
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
ONNO NO dimer 3 A1 135 278 143 0.484
ONNO NO dimer 4 torsion A2 117 225 108 0.519
ONNO NO dimer 6 B2 429 641 211 0.670
AlNC Aluminum isocyanide 3 Π 100 156 56 0.640