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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 CCD/6-311+G(3df,2p)
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 2 Σ 1800 2552 752 0.705
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.553
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.419
CH3CH2CH2CH3 Butane 36 Bu 271 2954 2683 0.092
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1003 -388 1.387
C3O2 Carbon suboxide 7 Πu 61 -68 -129 -0.891
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.665
H2CS- thioformaldehyde anion 4 B1 450 302 -148 1.490
LiOH lithium hydroxide 3 Π 257 372 115 0.690
CN Cyano radical 1 Σ 2042 2538 496 0.805
CH2Cl chloromethyl radical 4 B1 402 94 -308 4.288
HN3+ Hydrazoic acid cation 2 A' 1850 2776 926 0.666
NF3 Nitrogen trifluoride 1 A1 1032 661 -371 1.561
NF3 Nitrogen trifluoride 2 A1 647 1053 406 0.614
NF3 Nitrogen trifluoride 3 E 907 504 -403 1.801
NF3 Nitrogen trifluoride 4 E 492 981 489 0.502
CaBr2 Calcium dibromide 3 Πu 72 38 -34 1.902
O3 Ozone 3 B2 1042 1588 546 0.656
NO Nitric oxide 1 Σ 1876 2504 628 0.749
AsSe Arsenic monoselenide 1 Σ 280 411 131 0.682
SiC2 Silicon dicarbide 3 B2 196 -38 -234 -5.215
C3 carbon trimer 3 Πu 63 92 28 0.691
S3 Sulfur trimer 2 A1 281 595 314 0.472
SiH2D2 silane-d2 6 B1 2183 1543 -640 1.415
SiH2D2 silane-d2 8 B2 1601 2135 534 0.750
B5H9 pentaborane9 13 B1 240 586 346 0.410
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1040 -369 1.354
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.632
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.628
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.361
H2CNCN cyanamide, methylene 3 A' 2208 2943 735 0.750
H2CNCN cyanamide, methylene 4 A' 1621 2217 596 0.731
SNO Nitrogen oxide sulfide 1 A' 1527 490 -1038 3.120
ONNO NO dimer 2 A1 239 349 109 0.686
ONNO NO dimer 3 A1 135 321 187 0.419
ONNO NO dimer 4 torsion A2 117 214 97 0.546
ONNO NO dimer 6 B2 429 723 293 0.594