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 TPSSh/6-31+G**
Calculated values were scaled by 0.9625.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 97 -48 1.499
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.658
CH3CONH2 Acetamide 20 A 259 192 -66 1.346
CH3COOH Acetic acid 18 torsion A" 93 59 -34 1.588
CH3COCl Acetyl Chloride 15 torsion A" 166 120 -46 1.383
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -40 -127 -2.196
C2Br4 tetrabromoethene 7 B2g 464 978 514 0.474
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 66 -25 1.384
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C6F6 hexafluorobenzene 7 B2g 719 573 -146 1.255
C6H4 Benzyne 24 B2 472 368 -104 1.281
C2H3NO3 Oxamic acid 3 A' 2600 3441 841 0.756
C2H3NO3 Oxamic acid 15 A' 328 249 -79 1.316
C2H3NO3 Oxamic acid 16 A" 984 784 -200 1.255
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.256
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.435
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
HCNO fulminic acid 5 torsion Π 224 138 -86 1.623
C3H6O Oxetane 18 B1 90 -37 -127 -2.409
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
C5H8 1,4-Pentadiene 33 torsion B 331 101 -230 3.293
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 979 -412 1.421
C4H6O2 2,3-Butanedione 21 torsion Bg 240 102 -138 2.360
HCCBr bromoacetylene 5 Π 295 446 151 0.661
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.332
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.249
C5H8 Cyclopentene 18 torsion A' 254 143 -111 1.778
H2CS- thioformaldehyde anion 4 B1 450 224 -226 2.013
C3F6 hexafluoropropene 21 A" 60 20 -40 2.961
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 266 -71 1.267
NaOH sodium hydroxide 3 torsion Π 300 212 -88 1.412
CFCl2 dichlorofluoromethyl radical 2 A' 747 581 -166 1.285
C2H Ethynyl radical 3 torsion Π 372 -249 -620 -1.494
C2H+ Ethynyl cation 3 Π 550 897 348 0.612
CH3 Methyl radical 2 torsion A2" 606 486 -121 1.248
CH3CH2CH2CH3 Butane 5 Ag 1442 400 -1042 3.606
CH3CH2CH2CH3 Butane 8 Ag 1151 808 -343 1.424
CH3CH2CH2CH3 Butane 36 Bu 271 2993 2722 0.091
CH2OH Hydroxymethyl radical 9 torsion A 234 420 186 0.557
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 149 -115 1.773
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.586
CH3COOCH3 methyl acetate 27 torsion A" 110 -10 -120 -10.550
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
C2F6 hexafluoroethane 4 torsion A1u 68 54 -14 1.270
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.307
CH2Cl chloromethyl radical 4 B1 402 90 -312 4.491
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.519
C2H4+ Ethylene cation 4 torsion Au 84 -415 -499 -0.203
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
CH3OH Methyl alcohol 12 torsion A" 200 310 110 0.645
C4H10O Ethoxy ethane 12 A1 240 180 -60 1.332
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.369
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.252
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.250
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.577
C6H6 Benzvalene 10 A1 996 741 -255 1.345
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.320
CH3OO methylperoxy radical 12 torsion A" 170 124 -46 1.370
HCCN cyanomethylene 5 Π 129 -295 -424 -0.438
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C2Cl2 dichloroacetylene 4 Πg 333 234 -99 1.420
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.309
HClO4 perchloric acid 12 A" 191 151 -40 1.268
ClFO3 Perchloryl fluoride 6 E 405 321 -84 1.263
BF3+ boron trifluoride cation 5 B2 1791 1014 -777 1.766
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.257
BeBr2 Beryllium bromide 3 Πu 207 300 93 0.691
HeH+ Helium hydride cation 1 Σ 2911 3592 681 0.810
OClO- Chlorine dioxide anion 2 A1 418 316 -102 1.322
BCl3+ Boron Trichloride cation 3 E' 1104 808 -296 1.366
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.374
N2O3 Dinitrogen trioxide 9 torsion A" 63 133 70 0.475
SF5 Sulfur pentafluoride 9 E 387 298 -89 1.300
C3O Tricarbon monoxide 5 Π 109 184 75 0.594
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
SiC2 Silicon dicarbide 3 B2 196 87 -110 2.267
C3 carbon trimer 3 Πu 63 137 73 0.464
Fe(CO)5 Iron pentacarbonyl 15 E' 74 51 -23 1.445
SiH2D2 silane-d2 6 B1 2183 1587 -596 1.375
SiH2D2 silane-d2 8 B2 1601 2196 595 0.729
N(SiH3)3 trisilylamine 18 E' 190 151 -39 1.256
B4H10 Tetraborane(10) 10 A1 827 650 -177 1.273
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.431
B4H10 Tetraborane(10) 12 A1 559 195 -364 2.861
B4H10 Tetraborane(10) 19 A2 662 391 -271 1.694
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.660
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.722
H2POH Phosphinous acid 9 A" 375 254 -121 1.479
Mg2 Magnesium diatomic 1 Σg 48 90 42 0.533
CHFCl Chlorofluoromethyl radical 6 A 540 382 -158 1.412
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.539
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2189 568 0.741
C2H3NO Nitrosoethylene 11 A' 490 325 -165 1.507
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.614
ONNO NO dimer 2 A1 239 393 153 0.609
ONNO NO dimer 3 A1 135 282 148 0.476
ONNO NO dimer 4 torsion A2 117 223 106 0.524
ONNO NO dimer 6 B2 429 675 246 0.636
AlNC Aluminum isocyanide 3 Π 100 147 47 0.682
HSO3 Hydroxysulfonyl radical 3 A 1296 1038 -258 1.249
ClONO chlorine nitrite 5 A' 270 195 -75 1.381
NH2NN+ hydrazoic acid, protonated 6 A' 489 275 -214 1.780
H2OH2O water dimer 7 A' 143 207 64 0.692
H2OH2O water dimer 8 A' 103 173 70 0.595
H2OH2O water dimer 11 A" 108 190 82 0.569
H2OH2O water dimer 12 A" 88 149 61 0.591
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 18 B2 600 463 -137 1.297
B5H9 pentaborane9 22 E 1409 1057 -352 1.333