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 B3PW91/cc-pVDZ
Calculated values were scaled by 0.965.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.303
C4H10O Ethoxy ethane 20 A2 137 98 -39 1.394
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.257
CH3COOH Acetic acid 18 torsion A" 93 70 -23 1.335
CH3OH Methyl alcohol 12 torsion A" 200 322 122 0.621
CH3COCH3 Acetone 12 torsion A2 77 3 -74 23.835
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.318
C2H4+ Ethylene cation 4 torsion Au 84 -466 -550 -0.180
CHONH2 formamide 12 torsion A" 289 94 -194 3.062
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.485
C2F6 hexafluoroethane 4 torsion A1u 68 48 -20 1.412
C3F8 perfluoropropane 13 A2 276 209 -67 1.320
CH3COOCH3 methyl acetate 27 torsion A" 110 39 -71 2.809
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.519
CH3CH2CH2CH3 Butane 8 Ag 1151 821 -330 1.402
CH3CH2CH2CH3 Butane 36 Bu 271 3013 2742 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 186 -2774 15.957
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 239 -2721 12.361
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 624 -822 2.317
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 718 -726 2.010
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1405 679 0.517
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1414 784 0.446
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2997 2746 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3008 2806 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.054
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 738 -2272 4.077
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 926 -333 1.359
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3061 2298 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3086 2963 0.040
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.690
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.460
CH2ClCHO chloroacetaldehyde 15 A" 59 175 116 0.336
CH3OCHO methyl formate 18 torsion A" 130 104 -26 1.248
CHSNH2 thioformamide 12 A" 393 306 -87 1.284
C3F6 hexafluoropropene 21 A" 60 25 -35 2.378
C5H8 Cyclopentene 18 torsion A' 254 148 -106 1.713
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.323
NH2CN cyanamide 5 torsion A' 408 619 211 0.660
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.452
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1020 -371 1.364
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.683
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.246
C3H6O Oxetane 18 B1 90 60 -30 1.496
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.685
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
CH3ONO Methyl nitrite 15 torsion A" 186 126 -60 1.471
C6H6 Benzvalene 10 A1 996 737 -259 1.352
H2CS- thioformaldehyde anion 4 B1 450 -113 -563 -3.965
SiF2+ Silicon difluoride cation 2 A1 350 255 -95 1.375
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CFCl2 dichlorofluoromethyl radical 2 A' 747 590 -157 1.265
CH3OO methylperoxy radical 12 torsion A" 170 133 -37 1.280
CH3 Methyl radical 2 torsion A2" 606 449 -157 1.351
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 151 -113 1.748
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.620
HCCN cyanomethylene 5 Π 129 -249 -378 -0.518
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
CH2Cl chloromethyl radical 4 B1 402 -72 -474 -5.608
HClO4 perchloric acid 12 A" 191 146 -45 1.308
BF3+ boron trifluoride cation 5 B2 1791 696 -1095 2.572
NF3 Nitrogen trifluoride 1 A1 1032 633 -399 1.631
NF3 Nitrogen trifluoride 2 A1 647 1023 376 0.632
NF3 Nitrogen trifluoride 3 E 907 476 -431 1.905
NF3 Nitrogen trifluoride 4 E 492 878 386 0.560
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.679
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.253
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.297
N2O3 Dinitrogen trioxide 9 torsion A" 63 148 85 0.427
SF5 Sulfur pentafluoride 9 E 387 310 -78 1.251
C3O Tricarbon monoxide 5 Π 109 162 53 0.672
SiC2 Silicon dicarbide 3 B2 196 86 -110 2.279
C3 carbon trimer 3 Πu 63 122 59 0.519
S3 Sulfur trimer 2 A1 281 579 298 0.486
TiO2 Titanium dioxide 1 A1 959 335 -624 2.864
SiH2D2 silane-d2 6 B1 2183 1548 -635 1.410
SiH2D2 silane-d2 8 B2 1601 2142 541 0.747
ClOO chloroperoxy radical 2 A' 414 328 -86 1.263
ClOO chloroperoxy radical 3 A' 201 133 -69 1.516
B4H10 Tetraborane(10) 10 A1 827 636 -191 1.299
B4H10 Tetraborane(10) 11 A1 785 556 -229 1.411
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.809
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.674
B5H9 pentaborane9 13 B1 240 593 353 0.405
B5H9 pentaborane9 16 B2 1036 767 -269 1.351
B5H9 pentaborane9 18 B2 600 462 -138 1.300
B5H9 pentaborane9 22 E 1409 1009 -400 1.396
OPCl Phosphorus oxychloride 2 A' 308 476 168 0.647
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.712
H2OH2O water dimer 8 A' 103 153 50 0.675
H2OH2O water dimer 11 A" 108 178 70 0.606
H2OH2O water dimer 12 A" 88 63 -25 1.407
H2POH Phosphinous acid 9 A" 375 230 -145 1.633
Mg2 Magnesium diatomic 1 Σg 48 83 36 0.574
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.378
NH2NN+ hydrazoic acid, protonated 6 A' 489 345 -144 1.416
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2239 618 0.724
C2H3NO Nitrosoethylene 11 A' 490 326 -164 1.502
SNO Nitrogen oxide sulfide 1 A' 1527 495 -1032 3.083
ONNO NO dimer 1 A1 1868 405 -1463 4.609
ONNO NO dimer 5 B2 1789 711 -1078 2.517
ClONO chlorine nitrite 5 A' 270 208 -62 1.296