return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/STO-3G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 3248 668 0.794
H2CO+ formaldehyde cation 5 B2 2718 3414 696 0.796
CH3Br methyl bromide 1 A1 2935 3363 428 0.873
CH3Br methyl bromide 4 E 3056 3547 491 0.861
C2H4+ Ethylene cation 4 torsion Au 84 282 198 0.298
CH2CHF Ethene, fluoro- 1 A' 3115 3639 524 0.856
CH2CHF Ethene, fluoro- 2 A' 3080 3485 405 0.884
CH2CHF Ethene, fluoro- 3 A' 3052 3461 409 0.882
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.456
C6H5CHO benzaldehyde 1 A' 3099 3528 429 0.878
C6H5CHO benzaldehyde 2 A' 3081 3519 438 0.876
C6H5CHO benzaldehyde 3 A' 3081 3512 431 0.877
C6H5CHO benzaldehyde 4 A' 3043 3504 461 0.869
C6H5CHO benzaldehyde 5 A' 3034 3501 467 0.867
C6H5CHO benzaldehyde 6 A' 2806 3285 479 0.854
C2H2O2 Ethanedial 1 Ag 2843 3299 456 0.862
C2H2O2 Ethanedial 9 Bu 2835 3301 466 0.859
C3H4N2 1H-Imidazole 2 A' 3143 3586 443 0.877
C3H4N2 1H-Imidazole 3 A' 3123 3558 435 0.878
C3H4N2 1H-Imidazole 4 A' 3110 3557 447 0.874
C3H4N2 1H-Imidazole 21 A" 539 437 -102 1.234
C2H4F2 1,2-difluoroethane 10 torsion Au 117 73 -44 1.598
H2CS- thioformaldehyde anion 4 B1 450 -492 -942 -0.915
GaAs Gallium arsenide 1 Σ 209 886 677 0.236
CH3CHCH3 Isopropyl radical 1 A' 3052 3550 498 0.860
CH3CHCH3 Isopropyl radical 2 A' 3052 3514 462 0.868
CH3CHCH3 Isopropyl radical 3 A' 2920 3511 591 0.832
CH3CHCH3 Isopropyl radical 4 A' 2850 3353 503 0.850
CH3CHCH3 Isopropyl radical 14 A" 2920 3548 628 0.823
CH3CHCH3 Isopropyl radical 15 A" 2920 3514 594 0.831
CH3CHCH3 Isopropyl radical 16 A" 2830 3354 524 0.844
C2H5 Ethyl radical 1 A' 3033 3517 484 0.862
C2H5 Ethyl radical 2 A' 2842 3461 619 0.821
C2H5 Ethyl radical 10 A" 3112 3629 517 0.857
C2H5 Ethyl radical 11 A" 2987 3551 564 0.841
CN Cyano radical 1 Σ 2042 1602 -441 1.275
C2H Ethynyl radical 1 Σ 3299 3724 426 0.886
C2H Ethynyl radical 3 torsion Π 372 608 236 0.611
H2CC- vinylidene anion 1 A1 2663 3153 490 0.845
H2CC- vinylidene anion 5 B2 2606 3207 601 0.813
CH3 Methyl radical 1 A1' 3004 3424 420 0.877
CH3 Methyl radical 2 torsion A2" 606 -526 -1132 -1.153
CH3 Methyl radical 3 E' 3161 3705 544 0.853
CF3+ Trifluoromethyl cation 2 A2" 809 634 -175 1.277
CH2 Methylene 1 A1 2806 3444 638 0.815
CH2 Methylene 2 A1 963 1434 471 0.672
CH2 Methylene 3 B2 3190 3691 501 0.864
CNN Diazocarbene 3 Π 396 297 -99 1.332
HOCO Hydrocarboxyl radical 1 A' 3316 3777 461 0.878
HOCO Hydrocarboxyl radical 2 A' 1853 2376 524 0.780
CH2OH Hydroxymethyl radical 8 torsion A 482 913 431 0.528
CH2OH Hydroxymethyl radical 9 torsion A 234 518 284 0.452
HCO Formyl radical 1 A' 2434 3126 692 0.779
C2H3 vinyl 1 A' 3141 3568 427 0.880
C2H3 vinyl 2 A' 2953 3529 576 0.837
C2H3 vinyl 3 A' 2912 3421 509 0.851
C2H3+ vinyl cation 2 A1 2217 3256 1039 0.681
OH+ hydoxyl cation 1 Σ 2956 3389 432 0.872
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
CH2CHO Vinyloxy radical 3 A' 2828 3319 491 0.852
CH2CH2OH 2-hydroxy ethyl radical 3 A' 2843 3327 484 0.854
CH2CH2OH 2-hydroxy ethyl radical 12 A" 2991 3637 646 0.822
CH2CH2OH 2-hydroxy ethyl radical 13 A" 2922 3434 511 0.851
CH2Cl chloromethyl radical 1 A1 3055 3480 425 0.878
CH2Cl chloromethyl radical 4 B1 402 -647 -1049 -0.621
SO2 Sulfur dioxide 3 B2 1362 2045 683 0.666
HF+ hydrogen fluoride cation 1 Σ 2913 3516 604 0.828
NH3+ ammonia cation 2 A2" 903 672 -231 1.343
NH3+ ammonia cation 3 E' 3389 3791 403 0.894
KH Potassium hydride 1 Σ 955 1542 587 0.619
N2 Nitrogen diatomic 1 Σg 1733 1203 -531 1.441
H2O+ water cation 3 B2 3259 3759 500 0.867
HN3 hydrogen azide 2 A' 2140 2851 711 0.751
HN3 hydrogen azide 6 A" 607 446 -161 1.362
HN3+ Hydrazoic acid cation 4 A' 850 690 -160 1.232
H2S+ Hydrogen sulfide cation 1 A1 2496 2957 461 0.844
H2Se Hydrogen selenide 1 A1 2345 2768 423 0.847
H2Se Hydrogen selenide 3 B2 2358 2782 424 0.848
NF3 Nitrogen trifluoride 1 A1 1032 610 -422 1.690
NF3 Nitrogen trifluoride 2 A1 647 1170 523 0.553
NF3 Nitrogen trifluoride 3 E 907 457 -450 1.984
NF3 Nitrogen trifluoride 4 E 492 1238 746 0.398
ZnF Zinc monofluoride 1 Σ 616 960 344 0.642
H2CN Dihydrogen cyanide radical 1 A1 2820 3383 563 0.833
H2CN Dihydrogen cyanide radical 5 B2 3103 3532 429 0.879
OClO- Chlorine dioxide anion 1 A1 790 549 -241 1.439
OClO- Chlorine dioxide anion 2 A1 418 134 -284 3.119
OClO- Chlorine dioxide anion 3 B2 823 589 -234 1.397
OClO Chlorine dioxide 1 A1 946 1535 589 0.616
OClO Chlorine dioxide 2 A1 448 -18159 -18606 -0.025
OClO Chlorine dioxide 3 B2 1110 -15106 -16216 -0.073
NO- nitric oxide anion 1 Σ 1347 1785 438 0.755
NO2 Nitrogen dioxide 3 B2 1618 2231 613 0.725
NO2+ Nitrogen dioxide cation 2 Σu 2362 2769 407 0.853
NO2+ Nitrogen dioxide cation 3 Πu 639 414 -225 1.542
BCl3+ Boron Trichloride cation 3 E' 1104 1544 440 0.715
SF5 Sulfur pentafluoride 2 A1 633 388 -245 1.630
SF5 Sulfur pentafluoride 7 E 818 553 -265 1.479
SF5 Sulfur pentafluoride 8 E 525 379 -146 1.385
SF5 Sulfur pentafluoride 9 E 387 118 -269 3.278
AsSe Arsenic monoselenide 1 Σ 280 447 167 0.626
NaO2 Sodium superoxide 2 A1 391 736 346 0.531
NaO2 Sodium superoxide 3 B2 333 800 467 0.416
FO Oxygen monofluoride 1 Σ 1033 1437 404 0.719
LiO2 Lithium dioxide 3 B2 509 1084 575 0.469
C4 Carbon tetramer 3 Σu 1549 2582 1034 0.600
S3- Sulfur trimer anion 3 B2 594 883 289 0.673
BeH beryllium monohydride 1 Σ 1987 2463 476 0.807
SiH3 Silyl radical 1 A1 2136 2706 570 0.789
SiH3 Silyl radical 2 torsion A1 728 1055 327 0.690
SiH3 Silyl radical 3 E 2185 2779 594 0.786
SiH Silylidyne 1 Σ 1971 2540 569 0.776
TiH Titanium monohydride 1 Σ 1385 2164 779 0.640
SO Sulfur monoxide 1 Σ 1054 860 -194 1.226
HS Mercapto radical 1 Σ 2599 3077 478 0.845
GaF Gallium monofluoride 1 Σ 616 1151 535 0.535
CrH Chromium hydride 1 Σ 1534 2006 472 0.765
PH phosphorus monohydride 1 Σ 2276 2820 544 0.807
HNO Nitrosyl hydride 1 A' 2684 3183 499 0.843
MgH magnesium monohydride 1 Σ 1432 2261 829 0.633
NH4 Ammonium radical 2 E 1581 930 -651 1.699
H3S+ Sulfonium cation 1 A1 2521 2988 467 0.844
H3S+ Sulfonium cation 3 E 2526 3024 499 0.835
BeOH beryllium monohydroxide 2 A' 1246 1714 469 0.726
AlP Aluminum monophosphide 1 Σ 379 633 254 0.599
OBrO Bromine dioxide radical 1 A1 799 4446 3646 0.180
OBrO Bromine dioxide radical 2 A1 312 -4385 -4698 -0.071
OBrO Bromine dioxide radical 3 B2 849 3223 2374 0.263
NCO isocyanato radical 2 Σ 1267 919 -348 1.379
NCO isocyanato radical 3 Π 535 417 -118 1.283
SF3 Sulfur trifluoride 5 A" 682 1787 1105 0.382
CHFCl Chlorofluoromethyl radical 6 A 540 401 -139 1.348
HNB hydrogen nitrogen boron 3 Π 433 665 233 0.650
CH2SiH2 silaethylene 2 A1 2219 2756 537 0.805
CH2SiH2 silaethylene 10 B2 2239 2813 574 0.796
ClSO Sulfur chloride oxide 1 A' 1163 904 -259 1.287
HBBH Diborane(2) 3 Σu 2680 3184 504 0.842
SNO Nitrogen oxide sulfide 3 A' 792 534 -259 1.485
ClONO chlorine nitrite 1 A' 1715 1420 -295 1.207
ClONO chlorine nitrite 4 A' 406 676 270 0.601
BrOO Bromine dioxide 1 A' 1487 1229 -258 1.210
HSO3 Hydroxysulfonyl radical 3 A 1296 1044 -252 1.241
HSO3 Hydroxysulfonyl radical 4 A 1097 673 -425 1.631
HSO3 Hydroxysulfonyl radical 5 A 759 626 -133 1.213
HSO3 Hydroxysulfonyl radical 6 A 538 435 -103 1.236
NSO sulfinyl amidogen 1 A' 1202 1941 739 0.619