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
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
CH3CONH2 Acetamide 20 A 259 192 -66 1.346
CH3COOH Acetic acid 18 torsion A" 93 59 -34 1.588
CH3OH Methyl alcohol 12 torsion A" 200 310 110 0.645
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
C2H4+ Ethylene cation 4 torsion Au 84 -415 -499 -0.203
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.519
CH3COCl Acetyl Chloride 15 torsion A" 166 120 -46 1.383
C2F6 hexafluoroethane 4 torsion A1u 68 54 -14 1.270
C3F8 perfluoropropane 13 A2 276 202 -74 1.364
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -40 -127 -2.196
CH3COOCH3 methyl acetate 27 torsion A" 110 -10 -120 -10.550
C2Br4 tetrabromoethene 7 B2g 464 978 514 0.474
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 66 -25 1.384
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
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C3F6 hexafluoropropene 21 A" 60 20 -40 2.961
C5H8 Cyclopentene 18 torsion A' 254 143 -111 1.778
C6F6 hexafluorobenzene 7 B2g 719 573 -146 1.255
C4H6O2 2,3-Butanedione 21 torsion Bg 240 102 -138 2.360
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 979 -412 1.421
C6H4 Benzyne 24 B2 472 368 -104 1.281
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
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
C3H6O Oxetane 18 B1 90 -37 -127 -2.409
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
HCNO fulminic acid 5 torsion Π 224 138 -86 1.623
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.250
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 673 -2406 4.577
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
C5H8 1,4-Pentadiene 33 torsion B 331 101 -230 3.293
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
C6H6 Benzvalene 10 A1 996 741 -255 1.345
H2CS- thioformaldehyde anion 4 B1 450 224 -226 2.013
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 266 -71 1.267
NaOH sodium hydroxide 3 torsion Π 300 212 -88 1.412
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.320
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
CH3OO methylperoxy radical 12 torsion A" 170 124 -46 1.370
CH3 Methyl radical 2 torsion A2" 606 486 -121 1.248
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
HCCN cyanomethylene 5 Π 129 -295 -424 -0.438
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.307
CH2Cl chloromethyl radical 4 B1 402 90 -312 4.491
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
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
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.660
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.722
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
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
NH2NN+ hydrazoic acid, protonated 6 A' 489 275 -214 1.780
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
ClONO chlorine nitrite 5 A' 270 195 -75 1.381
HSO3 Hydroxysulfonyl radical 3 A 1296 1038 -258 1.249