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. |
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
MP3=FULL/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 | 3130 | 412 | 0.868 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 342 | 142 | 0.584 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 803 | -210 | 1.262 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 354 | -142 | 1.402 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 225 | -69 | 1.305 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 217 | -109 | 1.502 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 277 | -119 | 1.429 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 176 | -86 | 1.488 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 314 | -151 | 1.482 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3777 | 727 | 0.808 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2924 | 1124 | 0.616 | |
CH3CCH | propyne | 10 | E | 328 | 174 | -154 | 1.882 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 107 | -65 | 1.608 | |
C10H8 | naphthalene | 27 | B2g | 770 | 435 | -335 | 1.769 | |
C10H8 | naphthalene | 28 | B2g | 461 | -163 | -624 | -2.832 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.230 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 436 | -1006 | 3.305 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 857 | -294 | 1.343 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3117 | 2846 | 0.087 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.676 | |
KCN | Potassium cyanide | 3 | A' | 139 | 115 | -24 | 1.210 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 545 | 169 | 0.691 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 545 | 169 | 0.691 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1030 | -361 | 1.350 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1306 | 416 | 0.681 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 408 | -142 | 1.348 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -177 | -238 | -0.344 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 751 | -2327 | 4.098 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 810 | -186 | 1.229 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 127 | -323 | 3.544 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 488 | 231 | 0.526 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.309 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 560 | -187 | 1.333 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1825 | 455 | 0.751 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 767 | 396 | 0.484 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 616 | -158 | 1.256 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 418 | -198 | 1.474 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 350 | -175 | 1.499 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 233 | -114 | 1.490 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 401 | -214 | 1.535 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 368 | -102 | 1.276 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 397 | -142 | 1.359 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 369 | -164 | 1.443 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 330 | -163 | 1.495 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 237 | -81 | 1.343 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 303 | -126 | 1.417 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 284 | 94 | 0.670 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 583 | -137 | 1.235 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 531 | -129 | 1.243 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -242 | -644 | -1.658 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 811 | -254 | 1.314 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 267 | -231 | 1.867 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1053 | -338 | 1.321 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 351 | -179 | 1.509 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 745 | -205 | 1.276 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 112 | -259 | 3.310 |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3185 | 1335 | 0.581 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 588 | -262 | 1.445 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 737 | -154 | 1.209 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 425 | -107 | 1.252 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 84 | -144 | 2.700 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 578 | -174 | 1.301 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 413 | -116 | 1.280 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.282 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 225 | -103 | 1.457 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 337 | -105 | 1.310 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 498 | -332 | 1.667 | |
N2O | Nitrous oxide | 3 | Π | 589 | 341 | -248 | 1.727 | |
O3 | Ozone | 3 | B2 | 1042 | 1934 | 892 | 0.539 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 560 | -230 | 1.412 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 249 | -169 | 1.680 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3741 | 1865 | 0.501 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 374 | -265 | 1.709 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -124 | -233 | -0.879 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 497 | 164 | 0.669 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2096 | 1063 | 0.493 | |
C3 | carbon trimer | 3 | Πu | 63 | -182 | -245 | -0.348 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -449 | -772 | -0.719 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 68 | -92 | 2.367 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 493 | 212 | 0.571 | |
H2S2 | Disulfane | 3 | A | 515 | 411 | -104 | 1.253 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 331 | -86 | 1.260 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 96 | -60 | 1.623 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1569 | -614 | 1.391 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2171 | 570 | 0.737 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 275 | -80 | 1.293 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 351 | -90 | 1.255 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 303 | -63 | 1.209 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 543 | -411 | 1.758 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 354 | -85 | 1.241 | |
CH2CS | Thioketene | 6 | B1 | 414 | 336 | -78 | 1.233 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 402 | -170 | 1.422 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 657 | 417 | 0.366 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 801 | -235 | 1.293 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 451 | -149 | 1.330 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1133 | -276 | 1.243 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 316 | -143 | 1.452 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 258 | -234 | 1.908 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 411 | -244 | 1.594 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 580 | -140 | 1.242 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 334 | -139 | 1.417 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 773 | -449 | 1.580 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 467 | -227 | 1.486 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 371 | -118 | 1.319 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 321 | -161 | 1.502 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 220 | -99 | 1.450 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 131 | -93 | 1.706 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 329 | -170 | 1.518 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 297 | -115 | 1.385 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.457 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 363 | -126 | 1.348 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 3692 | 412 | 0.888 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3129 | 921 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2339 | 718 | 0.693 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 903 | -260 | 1.288 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 593 | -315 | 1.532 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.610 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 202 | 85 | 0.579 |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 296 | -107 | 1.361 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 247 | -130 | 1.526 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 424 | -128 | 1.301 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 201 | -76 | 1.376 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 2437 | 950 | 0.610 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 162 | -50 | 1.305 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4233 | 539 | 0.873 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 793 | -217 | 1.274 |