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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 B2PLYP=FULL/daug-cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 289 89 0.691
CH3CHO+ acetaldehyde cation 5 A' 1428 2840 1412 0.503
CH3CHO+ acetaldehyde cation 14 A" 742 371 -371 2.001
C4H4Se selenophene 15 B2 3120 782 -2338 3.989
C4H4Se selenophene 16 B2 3052 722 -2330 4.227
C4H4Se selenophene 17 B2 1514 695 -819 2.178
C4H4Se selenophene 18 B2 1248 642 -606 1.945
C4H4Se selenophene 20 B2 825 465 -360 1.773
C4H4Se selenophene 21 B2 625 411 -214 1.521
C3O2 Carbon suboxide 7 Πu 61 40 -21 1.522
HCNO fulminic acid 5 torsion Π 224 24 -200 9.211
CH3Li methyl lithium 5 E 1387 3047 1660 0.455
CH3Li methyl lithium 6 E 409 1458 1049 0.280
CFCl2 dichlorofluoromethyl radical 2 A' 747 607 -140 1.231
CH2Cl chloromethyl radical 4 B1 402 171 -231 2.356
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.206
SiC2 Silicon dicarbide 3 B2 196 153 -44 1.285
S3 Sulfur trimer 2 A1 281 580 299 0.484
SiH2D2 silane-d2 6 B1 2183 1639 -544 1.332
SiH2D2 silane-d2 8 B2 1601 2267 666 0.706
GeF Germanium monofluoride 1 Σ 809 656 -153 1.234
CHFCl Chlorofluoromethyl radical 6 A 540 409 -131 1.321
H2CNCN cyanamide, methylene 3 A' 2208 3096 888 0.713
H2CNCN cyanamide, methylene 4 A' 1621 2245 624 0.722
C2H3NO Nitrosoethylene 11 A' 490 352 -138 1.391
SNO Nitrogen oxide sulfide 3 A' 792 533 -259 1.487
ONNO NO dimer 2 A1 239 368 129 0.650
ONNO NO dimer 3 A1 135 299 164 0.450
ONNO NO dimer 4 torsion A2 117 247 130 0.473
ONNO NO dimer 6 B2 429 692 263 0.620