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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 QCISD(T)=FULL/cc-pVTZ
Calculated values were scaled by 0.9569.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.689
HCN+ hydrogen cyanide cation 3 Π 760 2053 1293 0.370
CH3SCH3+ dimethyl sulfide cation 15 B1 172 51 -121 3.388
CHSNH2 thioformamide 12 A" 393 292 -101 1.348
F2CCCF2 tetrafluoroallene 5 B2 2052 709 -1343 2.895
F2CCCF2 tetrafluoroallene 6 B2 1030 566 -464 1.820
F2CCCF2 tetrafluoroallene 7 B2 581 380 -201 1.528
CH2CCH2 allene 1 A1 3015 1043 -1972 2.891
CH2CCH2 allene 8 E 3086 1436 -1650 2.149
C3H6O Oxetane 18 B1 90 -54 -144 -1.661
C3O2 Carbon suboxide 7 Πu 61 -48 -109 -1.264
HCNO fulminic acid 5 torsion Π 224 -221 -445 -1.016
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 678 -2401 4.541
H2CS- thioformaldehyde anion 4 B1 450 216 -234 2.085
CaO Calcium monoxide 1 Σ 723 2053 1330 0.352
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
CFCl2 dichlorofluoromethyl radical 2 A' 747 594 -153 1.258
CH2OH Hydroxymethyl radical 9 torsion A 234 408 174 0.574
HCCN cyanomethylene 5 Π 129 -381 -510 -0.338
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 188 -214 2.133
NF3 Nitrogen trifluoride 1 A1 1032 633 -399 1.629
NF3 Nitrogen trifluoride 2 A1 647 1011 364 0.640
NF3 Nitrogen trifluoride 3 E 907 483 -424 1.879
NF3 Nitrogen trifluoride 4 E 492 908 416 0.542
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.237
C3 carbon trimer 3 Πu 63 102 38 0.622
S3 Sulfur trimer 2 A1 281 555 274 0.506
SiH3Cl chlorosilane 5 E 954 2193 1239 0.435
SiH3 Silyl radical 4 E 922 2164 1242 0.426
SiH2D2 silane-d2 6 B1 2183 1571 -612 1.389
SiH2D2 silane-d2 8 B2 1601 2173 572 0.737
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.396
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.528
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.651
B4H10 Tetraborane(10) 36 B2 236 349 113 0.677
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.666
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.371
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2165 544 0.749
ONNO NO dimer 3 A1 135 224 90 0.600
ONNO NO dimer 4 torsion A2 117 206 89 0.568