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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 LSDA/TZVP
Calculated values were scaled by 0.9884.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.251
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 549 -138 1.251
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.261
CH3CH2CH2CH3 Butane 5 Ag 1442 419 -1023 3.445
CH3CH2CH2CH3 Butane 8 Ag 1151 831 -320 1.385
CH3CH2CH2CH3 Butane 36 Bu 271 3017 2746 0.090
C3H6O 2-Propen-1-ol 24 A 188 121 -67 1.551
C3F6 hexafluoropropene 21 A" 60 34 -26 1.768
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1040 -351 1.337
C3H6O Oxetane 12 A2 986 809 -177 1.218
C3H6O Oxetane 18 B1 90 -39 -129 -2.308
HCNO fulminic acid 5 torsion Π 224 150 -75 1.499
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.723
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.334
C6H6 Benzvalene 10 A1 996 747 -249 1.333
H2CS- thioformaldehyde anion 4 B1 450 295 -155 1.527
LiOH lithium hydroxide 3 Π 257 382 126 0.671
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.381
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.658
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C2H Ethynyl radical 3 torsion Π 372 290 -82 1.282
HCCN cyanomethylene 5 Π 129 -77 -206 -1.682
CHCl2 dichloromethyl radical 4 A' 190 281 91 0.676
BF3+ boron trifluoride cation 5 B2 1791 1239 -552 1.446
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.260
ClF3 Chlorine trifluoride 3 A1 328 261 -67 1.258
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.271
SF5 Sulfur pentafluoride 3 A1 554 451 -103 1.228
SF5 Sulfur pentafluoride 9 E 387 309 -79 1.255
Li2O dilithium oxide 3 Πu 112 65 -46 1.707
C3 carbon trimer 3 Πu 63 -18 -82 -3.470
ClOOCl Dichlorine dioxide 1 A 750 1143 393 0.656
HSSSH trisulfane 5 A' 240 194 -46 1.239
H3O+ hydronium cation 2 A1 954 655 -299 1.456
C2H4O4 Formic acid dimer 2 Ag 2949 2008 -941 1.468
C2H4O4 Formic acid dimer 18 Bu 2939 2223 -716 1.322
C2H4O4 Formic acid dimer 24 Bu 268 445 177 0.603
B4H10 Tetraborane(10) 7 A1 1145 939 -206 1.220
B4H10 Tetraborane(10) 10 A1 827 642 -185 1.287
B4H10 Tetraborane(10) 11 A1 785 613 -172 1.281
B4H10 Tetraborane(10) 12 A1 559 198 -361 2.824
B4H10 Tetraborane(10) 19 A2 662 407 -255 1.628
B2H6 Diborane 14 B2u 369 265 -103 1.390
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 770 -266 1.346
B5H9 pentaborane9 22 E 1409 1007 -402 1.400
CaS Calcium sulfide 1 Σ 459 370 -88 1.238
H2OH2O water dimer 7 A' 143 262 119 0.546
H2OH2O water dimer 8 A' 103 161 58 0.639
H2OH2O water dimer 10 A" 523 771 248 0.678
H2OH2O water dimer 11 A" 108 159 51 0.680
H2POH Phosphinous acid 9 A" 375 248 -127 1.514
Mg2 Magnesium diatomic 1 Σg 48 107 59 0.449
ClOF3 Chlorine trifluoride oxide 5 A' 319 255 -64 1.253
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.217
ClOF3 Chlorine trifluoride oxide 9 A" 412 336 -76 1.227
ONNO NO dimer 2 A1 239 407 167 0.588
ONNO NO dimer 3 A1 135 302 168 0.445
ONNO NO dimer 4 torsion A2 117 246 129 0.475
ONNO NO dimer 6 B2 429 698 269 0.615
ClONO chlorine nitrite 4 A' 406 331 -75 1.225
ClONO chlorine nitrite 5 A' 270 172 -98 1.574