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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 ROMP2/6-31G**
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 2993 413 0.862
H2CO+ formaldehyde cation 5 B2 2718 3148 430 0.863
C2H4+ Ethylene cation 4 torsion Au 84 -38 -122 -2.194
C6H5CHO benzaldehyde 32 A" 688 495 -193 1.389
H2CS- thioformaldehyde anion 4 B1 450 133 -317 3.385
C2H Ethynyl radical 3 torsion Π 372 263 -108 1.410
CH3 Methyl radical 2 torsion A2" 606 415 -191 1.461
CH2 Methylene 1 A1 2806 3267 461 0.859
CNN Diazocarbene 3 Π 396 956 560 0.414
HOCO Hydrocarboxyl radical 1 A' 3316 3735 419 0.888
CH2OH Hydroxymethyl radical 8 torsion A 482 753 271 0.640
CH2OH Hydroxymethyl radical 9 torsion A 234 458 224 0.510
ClCO carbonyl monochloride 3 A' 335 258 -77 1.298
C2H3+ vinyl cation 2 A1 2217 3099 882 0.715
CHCl2 dichloromethyl radical 4 A' 190 320 130 0.594
CH2Cl chloromethyl radical 4 B1 402 -147 -549 -2.742
BF3+ boron trifluoride cation 5 B2 1791 2270 479 0.789
O2 Oxygen diatomic 1 Σg 1556 1257 -299 1.238
O2+ diatomic oxygen cation 1 Σg 1873 1202 -671 1.559
NF3 Nitrogen trifluoride 1 A1 1032 654 -378 1.578
NF3 Nitrogen trifluoride 2 A1 647 1062 415 0.609
NF3 Nitrogen trifluoride 3 E 907 490 -417 1.853
NF3 Nitrogen trifluoride 4 E 492 960 468 0.512
BCl3+ Boron Trichloride cation 3 E' 1104 1652 548 0.668
SF5 Sulfur pentafluoride 2 A1 633 526 -107 1.203
SF5 Sulfur pentafluoride 7 E 818 654 -164 1.250
AsSe Arsenic monoselenide 1 Σ 280 413 133 0.679
NaO2 Sodium superoxide 3 B2 333 513 180 0.649
GaP Gallium monophosphide 1 Σ 284 487 203 0.583
LiO2 Lithium dioxide 3 B2 509 838 329 0.608
C4 Carbon tetramer 3 Σu 1549 3081 1532 0.503
BrO+ Bromine monoxide cation 1 Σ 840 1554 714 0.541
AlP Aluminum monophosphide 1 Σ 379 734 355 0.517
AlP Aluminum monophosphide 1 Σ 457 734 277 0.623
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.308
ClSO Sulfur chloride oxide 1 A' 1163 2019 856 0.576
SNO Nitrogen oxide sulfide 3 A' 792 634 -159 1.250
BrOO Bromine dioxide 1 A' 1487 1922 435 0.774
ZnCN Zinc monocyanide 3 Π 212 75 -137 2.818