return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 MP2=FULL/aug-cc-pVQZ
Calculated values were scaled by 0.9564.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -162 -246 -0.520
HCN+ hydrogen cyanide cation 1 Σ 3050 3512 462 0.868
HCN+ hydrogen cyanide cation 2 Σ 1800 2712 912 0.664
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.512
HCNO fulminic acid 5 torsion Π 224 -243 -468 -0.920
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 679 -2400 4.536
CO+ carbon monoxide cation 1 Σ 2184 2762 578 0.791
H2CS- thioformaldehyde anion 4 B1 450 348 -102 1.292
LiOH lithium hydroxide 3 Π 257 407 151 0.630
CH2NH+ Methanimine cation 4 A' 1370 1824 454 0.751
CN Cyano radical 1 Σ 2042 2795 753 0.731
C2H Ethynyl radical 2 Σ 1841 2438 598 0.755
C2H Ethynyl radical 3 torsion Π 372 805 433 0.462
C2H+ Ethynyl cation 3 Π 550 813 263 0.676
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.567
HCCN cyanomethylene 5 Π 129 -439 -568 -0.294
CH2Cl chloromethyl radical 4 B1 402 113 -289 3.555
HNC+ hydrogen isocyanide cation 2 Σ 2195 2722 527 0.807
NaH sodium hydride 1 Σ 1133 2111 978 0.537
O2+ diatomic oxygen cation 1 Σg 1873 1476 -397 1.269
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.291
O3 Ozone 3 B2 1042 2098 1056 0.497
NO Nitric oxide 1 Σ 1876 3028 1152 0.619
NO2 Nitrogen dioxide 3 B2 1618 31257 29639 0.052
AsSe Arsenic monoselenide 1 Σ 280 427 147 0.655
GaO Gallium monoxide 1 Σ 755 580 -175 1.301
NaO2 Sodium superoxide 3 B2 333 573 241 0.580
VO Vanadium monoxide 1 Σ 1002 1976 974 0.507
Li2O dilithium oxide 3 Πu 112 -149 -260 -0.750
FO Oxygen monofluoride 1 Σ 1033 2576 1543 0.401
C3 carbon trimer 3 Πu 63 159 95 0.399
LiO2 Lithium dioxide 3 B2 509 834 325 0.610
SiP Silicon monophosphide 1 Σ 611 1088 477 0.562
SiH2D2 silane-d2 6 B1 2183 1624 -559 1.344
SiH2D2 silane-d2 8 B2 1601 2247 646 0.712
BrO+ Bromine monoxide cation 1 Σ 840 1205 365 0.697
B5H9 pentaborane9 3 A1 1844 1127 -717 1.636
B5H9 pentaborane9 14 B2 2610 703 -1907 3.712
B5H9 pentaborane9 16 B2 1036 483 -553 2.146
B5H9 pentaborane9 19 E 2610 1966 -644 1.328
B5H9 pentaborane9 22 E 1409 1049 -360 1.343
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.679
NCO isocyanato radical 1 Σ 1921 2368 447 0.811
H2POH Phosphinous acid 9 A" 375 263 -112 1.425
CHFCl Chlorofluoromethyl radical 6 A 540 401 -139 1.348
H2CNCN cyanamide, methylene 3 A' 2208 2996 788 0.737
H2CNCN cyanamide, methylene 4 A' 1621 2098 477 0.773
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.540
ONNO NO dimer 3 A1 135 317 183 0.424
ONNO NO dimer 4 torsion A2 117 276 159 0.425
ONNO NO dimer 6 B2 429 622 193 0.690
AlNC Aluminum isocyanide 3 Π 100 191 91 0.523