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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 CID/6-311+G(3df,2p)
Calculated values were scaled by 0.924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 2 Σ 1800 2419 619 0.744
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.533
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 2966 2695 0.091
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1010 -381 1.378
C3O2 Carbon suboxide 7 Πu 61 -67 -128 -0.910
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 679 -2400 4.533
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.554
CH2Cl chloromethyl radical 4 B1 402 -72 -474 -5.566
HN3+ Hydrazoic acid cation 2 A' 1850 2579 729 0.717
NF3 Nitrogen trifluoride 1 A1 1032 686 -346 1.505
NF3 Nitrogen trifluoride 2 A1 647 1100 453 0.588
NF3 Nitrogen trifluoride 3 E 907 523 -384 1.733
NF3 Nitrogen trifluoride 4 E 492 1043 551 0.472
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.892
NO Nitric oxide 1 Σ 1876 2288 412 0.820
N2O4 Dinitrogen tetroxide 3 Ag 265 391 126 0.677
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.677
SiC2 Silicon dicarbide 3 B2 196 -113 -309 -1.741
S3 Sulfur trimer 2 A1 281 609 328 0.461
SiH2D2 silane-d2 6 B1 2183 1525 -658 1.432
SiH2D2 silane-d2 8 B2 1601 2109 508 0.759
Br3- tribromide anion 2 Σu 214 132 -82 1.624
B5H9 pentaborane9 13 B1 240 586 346 0.409
B5H9 pentaborane9 16 B2 1036 785 -251 1.320
B5H9 pentaborane9 18 B2 600 459 -141 1.308
B5H9 pentaborane9 22 E 1409 1048 -361 1.344
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 307 -185 1.605
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.359
H2CNCN cyanamide, methylene 3 A' 2208 2957 749 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2267 646 0.715
SNO Nitrogen oxide sulfide 1 A' 1527 486 -1041 3.139
ONNO NO dimer 1 A1 1868 415 -1453 4.503
ONNO NO dimer 2 A1 239 362 122 0.661
ONNO NO dimer 5 B2 1789 816 -973 2.192