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 PBEPBE/aug-cc-pVTZ
Calculated values were scaled by 0.9935.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 181 -78 1.430
CH3COOH Acetic acid 18 torsion A" 93 57 -36 1.634
C2H6O2S Dimethyl sulfone 20 B1 262 197 -65 1.329
CHONH2 formamide 12 torsion A" 289 236 -52 1.222
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.485
CH3COCl Acetyl Chloride 15 torsion A" 166 125 -41 1.328
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.222
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.251
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.246
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.520
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 30 Bu 1461 2939 1478 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 3011 2740 0.090
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.271
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.683
C3F6 hexafluoropropene 21 A" 60 36 -24 1.663
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 991 -400 1.404
C3H6O Oxetane 12 A2 986 804 -182 1.227
C3H6O Oxetane 18 B1 90 -49 -138 -1.851
C3H6O Oxetane 23 B2 1228 993 -235 1.236
HCNO fulminic acid 5 torsion Π 224 -185 -409 -1.214
CH3OC2H5 Ethane, methoxy- 29 A" 248 202 -46 1.229
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.732
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.291
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.230
CH3ONO Methyl nitrite 15 torsion A" 186 147 -39 1.265
C6H6 Benzvalene 10 A1 996 740 -256 1.346
C2F2 difluoroacetylene 4 Πg 270 219 -51 1.232
H2CS- thioformaldehyde anion 4 B1 450 293 -157 1.534
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.320
CFCl2 dichlorofluoromethyl radical 2 A' 747 572 -175 1.305
C2H Ethynyl radical 3 torsion Π 372 -293 -664 -1.269
CH2OH Hydroxymethyl radical 9 torsion A 234 398 164 0.588
HCCN cyanomethylene 5 Π 129 -244 -373 -0.528
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.297
CH2Cl chloromethyl radical 4 B1 402 216 -186 1.865
HClO4 perchloric acid 12 A" 191 150 -41 1.270
BF3+ boron trifluoride cation 5 B2 1791 1129 -661 1.586
ClF3 Chlorine trifluoride 3 A1 328 264 -64 1.242
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.254
BCl3+ Boron Trichloride cation 3 E' 1104 846 -258 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.393
SF5 Sulfur pentafluoride 3 A1 554 458 -96 1.209
SF5 Sulfur pentafluoride 9 E 387 309 -79 1.255
C3 carbon trimer 3 Πu 63 -64 -127 -0.991
C4 Carbon tetramer 4 Πg 323 207 -116 1.562
S3 Sulfur trimer 2 A1 281 573 292 0.491
HSSSH trisulfane 5 A' 240 194 -46 1.240
N(SiH3)3 trisilylamine 18 E' 190 157 -33 1.210
GeF Germanium monofluoride 1 Σ 809 617 -192 1.311
B4H10 Tetraborane(10) 7 A1 1145 937 -208 1.222
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.285
B4H10 Tetraborane(10) 11 A1 785 581 -204 1.352
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.842
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.640
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
AlCN Aluminum monocyanide 3 Π 132 101 -31 1.307
B5H9 pentaborane9 13 B1 240 602 362 0.398
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 475 -125 1.262
B5H9 pentaborane9 22 E 1409 1021 -388 1.380
OPCl Phosphorus oxychloride 2 A' 308 473 165 0.652
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.729
H2OH2O water dimer 8 A' 103 159 56 0.647
H2OH2O water dimer 12 A" 88 126 38 0.698
H2POH Phosphinous acid 9 A" 375 246 -130 1.529
Mg2 Magnesium diatomic 1 Σg 48 101 53 0.475
ClOF3 Chlorine trifluoride oxide 5 A' 319 262 -57 1.218
ClOF3 Chlorine trifluoride oxide 9 A" 412 337 -75 1.223
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.377
NH2NN+ hydrazoic acid, protonated 6 A' 489 323 -166 1.516
H2CNCN cyanamide, methylene 3 A' 2208 2969 761 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
C2H3NO Nitrosoethylene 11 A' 490 334 -156 1.468
SNO Nitrogen oxide sulfide 3 A' 792 500 -293 1.586
ONNO NO dimer 2 A1 239 388 149 0.616
ONNO NO dimer 3 A1 135 267 133 0.503
ONNO NO dimer 4 torsion A2 117 227 110 0.515
ONNO NO dimer 6 B2 429 669 240 0.642
AlNC Aluminum isocyanide 3 Π 100 70 -30 1.426
ClONO chlorine nitrite 4 A' 406 290 -116 1.401
ClONO chlorine nitrite 5 A' 270 154 -116 1.757
ZnCN Zinc monocyanide 3 Π 212 164 -48 1.292