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 ROHF/cc-pVTZ
Calculated values were scaled by 0.901.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 426 342 0.197
CH2ClCHO chloroacetaldehyde 15 torsion A 27 60 33 0.452
H2CS- thioformaldehyde anion 4 B1 450 -210 -660 -2.144
C2H Ethynyl radical 3 torsion Π 372 676 305 0.550
CH3 Methyl radical 2 torsion A2" 606 157 -450 3.868
CNN Diazocarbene 3 Π 396 294 -102 1.348
CH2OH Hydroxymethyl radical 8 torsion A 482 796 314 0.605
CH2OH Hydroxymethyl radical 9 torsion A 234 360 126 0.650
ClCO carbonyl monochloride 3 A' 335 210 -125 1.593
HCCN cyanomethylene 2 Σ 1735 2197 462 0.790
HCCN cyanomethylene 5 Π 129 -863 -992 -0.149
C2H3+ vinyl cation 2 A1 2217 2869 652 0.773
CHCl2 dichloromethyl radical 4 A' 190 287 97 0.661
CH2Cl chloromethyl radical 4 B1 402 -463 -865 -0.869
HN3+ Hydrazoic acid cation 2 A' 1850 2446 596 0.756
NF3 Nitrogen trifluoride 1 A1 1032 695 -337 1.484
NF3 Nitrogen trifluoride 2 A1 647 1120 472 0.578
NF3 Nitrogen trifluoride 3 E 907 536 -371 1.694
NF3 Nitrogen trifluoride 4 E 492 1091 599 0.451
AsSe Arsenic monoselenide 1 Σ 280 402 122 0.696
GaO Gallium monoxide 1 Σ 755 562 -193 1.344
N3 azide radical 3 Πu 457 659 202 0.693
AlO Aluminum monoxide 1 Σ 965 706 -260 1.368
BrO+ Bromine monoxide cation 1 Σ 840 547 -293 1.536
ClOO chloroperoxy radical 1 A' 1443 1079 -364 1.337
ClOO chloroperoxy radical 2 A' 414 730 316 0.567
ClOO chloroperoxy radical 3 A' 201 438 237 0.460
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.379
SNO Nitrogen oxide sulfide 1 A' 1527 469 -1059 3.259
BrOO Bromine dioxide 1 A' 1487 1077 -410 1.380
NSO sulfinyl amidogen 3 A' 300 446 146 0.673