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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 PBEPBEultrafine/aug-cc-pVTZ
Calculated values were scaled by 0.9888.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 286 86 0.699
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.375
CHONH2 formamide 12 torsion A" 289 231 -57 1.249
CH3SCH3+ dimethyl sulfide cation 15 B1 172 112 -60 1.536
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.228
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.267
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.251
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.534
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.416
CH3CH2CH2CH3 Butane 30 Bu 1461 2924 1463 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2995 2724 0.090
C3H6O 2-Propen-1-ol 23 A 277 225 -52 1.233
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.720
C3F6 hexafluoropropene 21 A" 60 36 -24 1.648
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C3H6O Oxetane 12 A2 986 801 -185 1.231
C3H6O Oxetane 18 B1 90 -42 -132 -2.128
C3H6O Oxetane 23 B2 1228 989 -239 1.242
HCNO fulminic acid 5 torsion Π 224 -184 -408 -1.220
CH3OC2H5 Ethane, methoxy- 29 A" 248 202 -46 1.227
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 648 -2430 4.748
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.315
C6H6 Benzvalene 10 A1 996 737 -259 1.352
H2CS- thioformaldehyde anion 4 B1 450 293 -157 1.534
SiF2+ Silicon difluoride cation 2 A1 350 263 -87 1.329
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.311
C2H Ethynyl radical 3 torsion Π 372 -272 -644 -1.364
CH2OH Hydroxymethyl radical 9 torsion A 234 397 163 0.589
HCCN cyanomethylene 5 Π 129 -243 -371 -0.531
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 217 -185 1.856
BF3+ boron trifluoride cation 5 B2 1791 1125 -666 1.592
ClF3 Chlorine trifluoride 3 A1 328 260 -68 1.263
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.255
BCl3+ Boron Trichloride cation 3 E' 1104 842 -262 1.311
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.399
C3 carbon trimer 3 Πu 63 -63 -126 -1.013
C4 Carbon tetramer 4 Πg 323 206 -117 1.569
S3 Sulfur trimer 2 A1 281 570 289 0.493
SiH2D2 silane-d2 6 B1 2183 1559 -624 1.400
SiH2D2 silane-d2 8 B2 1601 2158 557 0.742
SiH2D2 silane-d2 9 B2 862 693 -169 1.244
HSSSH trisulfane 5 A' 240 193 -47 1.246
N(SiH3)3 trisilylamine 18 E' 190 156 -34 1.216
GeF Germanium monofluoride 1 Σ 809 614 -195 1.318
B4H10 Tetraborane(10) 7 A1 1145 934 -211 1.226
B4H10 Tetraborane(10) 10 A1 827 645 -182 1.282
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.366
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.622
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.623
B4H10 Tetraborane(10) 36 B2 236 348 112 0.677
BH3PH3 borane phosphine 12 E 447 367 -80 1.218
AlCN Aluminum monocyanide 3 Π 132 100 -31 1.313
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 769 -267 1.347
B5H9 pentaborane9 18 B2 600 470 -130 1.277
B5H9 pentaborane9 22 E 1409 1009 -400 1.396
OPCl Phosphorus oxychloride 2 A' 308 472 164 0.652
OPCl Phosphorus oxychloride 3 A' 492 284 -208 1.734
H2OH2O water dimer 8 A' 103 162 59 0.634
H2OH2O water dimer 11 A" 108 161 53 0.672
H2OH2O water dimer 12 A" 88 129 41 0.680
H2POH Phosphinous acid 9 A" 375 247 -128 1.519
Mg2 Magnesium diatomic 1 Σg 48 101 53 0.474
ClOF3 Chlorine trifluoride oxide 5 A' 319 260 -59 1.227
ClOF3 Chlorine trifluoride oxide 9 A" 412 335 -77 1.231
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
NH2NN+ hydrazoic acid, protonated 6 A' 489 321 -168 1.523
H2CNCN cyanamide, methylene 3 A' 2208 2955 747 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2178 557 0.744
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.475
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.593
ONNO NO dimer 2 A1 239 386 147 0.620
ONNO NO dimer 3 A1 135 265 131 0.507
ONNO NO dimer 4 torsion A2 117 226 109 0.517
ONNO NO dimer 6 B2 429 666 237 0.645
AlNC Aluminum isocyanide 3 Π 100 70 -30 1.433
ClONO chlorine nitrite 4 A' 406 287 -119 1.417
ClONO chlorine nitrite 5 A' 270 151 -119 1.788
ZnCN Zinc monocyanide 3 Π 212 164 -48 1.293