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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 MP3=FULL/cc-pVTZ
Calculated values were scaled by 0.9326.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 2 Σ 1800 2546 746 0.707
CH3CH2CH2CH3 Butane 5 Ag 1442 403 -1039 3.582
CH3CH2CH2CH3 Butane 8 Ag 1151 808 -343 1.424
CH3CH2CH2CH3 Butane 31 Bu 1461 2883 1422 0.507
CH3CH2CH2CH3 Butane 36 Bu 271 2942 2671 0.092
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.775
C3F6 hexafluoropropene 21 A" 60 39 -21 1.522
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1004 -387 1.386
C3H6O Oxetane 18 B1 90 33 -57 2.705
C3O2 Carbon suboxide 7 Πu 61 -68 -129 -0.896
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 681 -2398 4.524
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.323
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 274 -176 1.643
CN Cyano radical 1 Σ 2042 2540 497 0.804
C2H Ethynyl radical 2 Σ 1841 2285 445 0.805
C2H Ethynyl radical 3 torsion Π 372 739 367 0.503
CH2OH Hydroxymethyl radical 9 torsion A 234 388 154 0.602
HCCN cyanomethylene 5 Π 129 -339 -468 -0.381
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.656
CH2Cl chloromethyl radical 4 B1 402 186 -216 2.166
BF3+ boron trifluoride cation 5 B2 1791 3200 1409 0.560
HN3+ Hydrazoic acid cation 2 A' 1850 2696 846 0.686
CaBr2 Calcium dibromide 3 Πu 72 33 -39 2.206
O3 Ozone 3 B2 1042 1598 556 0.652
NO Nitric oxide 1 Σ 1876 2369 494 0.792
AsSe Arsenic monoselenide 1 Σ 280 419 139 0.669
VO Vanadium monoxide 1 Σ 1002 1725 723 0.581
C3 carbon trimer 3 Πu 63 115 52 0.550
SiP Silicon monophosphide 1 Σ 611 907 296 0.673
S3 Sulfur trimer 2 A1 281 577 296 0.487
SiH2D2 silane-d2 6 B1 2183 1549 -634 1.409
SiH2D2 silane-d2 8 B2 1601 2144 543 0.747
B5H9 pentaborane9 13 B1 240 591 351 0.406
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 458 -142 1.311
B5H9 pentaborane9 22 E 1409 1045 -364 1.349
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.629
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.631
H2POH Phosphinous acid 9 A" 375 253 -122 1.481
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
H2CNCN cyanamide, methylene 3 A' 2208 2946 738 0.750
H2CNCN cyanamide, methylene 4 A' 1621 2260 639 0.717
SNO Nitrogen oxide sulfide 3 A' 792 483 -309 1.639
ONNO NO dimer 3 A1 135 285 150 0.473
ONNO NO dimer 4 torsion A2 117 230 113 0.508
ONNO NO dimer 6 B2 429 666 237 0.645
ClONO chlorine nitrite 4 A' 406 607 201 0.669
ONONO Nitrosyl nitrite 9 B2 380 583 203 0.652