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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/cc-pVTZ
Calculated values were scaled by 0.9931.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 298 98 0.671
CHONH2 formamide 12 torsion A" 289 187 -102 1.542
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.219
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.256
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.238
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.519
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.408
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 277 225 -52 1.231
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.695
CHSNH2 thioformamide 12 A" 393 323 -70 1.215
C3F6 hexafluoropropene 21 A" 60 35 -25 1.728
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1005 -386 1.384
HCNO fulminic acid 5 torsion Π 224 -221 -445 -1.013
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.210
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.305
H2CS- thioformaldehyde anion 4 B1 450 163 -287 2.764
SiF2+ Silicon difluoride cation 2 A1 350 264 -86 1.326
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.301
C2H Ethynyl radical 3 torsion Π 372 -284 -656 -1.307
C6H6 Benzvalene 10 A1 996 742 -254 1.342
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.724
C3H6O Oxetane 12 A2 986 808 -178 1.220
C3H6O Oxetane 18 B1 90 7 -82 12.038
C3H6O Oxetane 23 B2 1228 997 -231 1.232
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.571
C2H6O2S Dimethyl sulfone 20 B1 262 190 -72 1.383
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.562
HCCN cyanomethylene 5 Π 129 -247 -376 -0.522
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
CH2Cl chloromethyl radical 4 B1 402 208 -194 1.936
BF3+ boron trifluoride cation 5 B2 1791 1132 -659 1.583
CaBr2 Calcium dibromide 3 Πu 72 10 -62 7.214
ClF3 Chlorine trifluoride 3 A1 328 262 -66 1.250
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.272
BCl3+ Boron Trichloride cation 3 E' 1104 848 -256 1.302
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.375
SF5 Sulfur pentafluoride 9 E 387 311 -76 1.244
C3 carbon trimer 3 Πu 63 -56 -120 -1.129
C4 Carbon tetramer 4 Πg 323 211 -112 1.530
S3 Sulfur trimer 2 A1 281 574 293 0.490
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.393
SiH2D2 silane-d2 8 B2 1601 2168 567 0.738
SiH2D2 silane-d2 9 B2 862 697 -165 1.238
HSSSH trisulfane 5 A' 240 194 -46 1.235
N(SiH3)3 trisilylamine 18 E' 190 156 -34 1.216
GeF Germanium monofluoride 1 Σ 809 631 -178 1.283
B4H10 Tetraborane(10) 7 A1 1145 939 -206 1.219
B4H10 Tetraborane(10) 10 A1 827 648 -179 1.276
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.360
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.620
B4H10 Tetraborane(10) 19 A2 662 410 -252 1.616
B4H10 Tetraborane(10) 36 B2 236 351 115 0.673
BH3PH3 borane phosphine 12 E 447 369 -78 1.212
B2H6 Diborane 14 B2u 369 304 -65 1.213
B5H9 pentaborane9 13 B1 240 590 350 0.406
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 472 -128 1.272
B5H9 pentaborane9 22 E 1409 1015 -394 1.388
OPCl Phosphorus oxychloride 2 A' 308 476 168 0.647
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.722
H2POH Phosphinous acid 9 A" 375 250 -125 1.499
Mg2 Magnesium diatomic 1 Σg 48 101 54 0.472
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.376
NH2NN+ hydrazoic acid, protonated 6 A' 489 301 -188 1.627
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2193 572 0.739
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.481
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 2 A1 239 388 148 0.617
ONNO NO dimer 3 A1 135 279 144 0.482
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 669 240 0.642
AlNC Aluminum isocyanide 3 Π 100 66 -34 1.507
ClONO chlorine nitrite 4 A' 406 296 -110 1.372
ClONO chlorine nitrite 5 A' 270 155 -115 1.743
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.255