Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
CCSD(T)=FULL/TZVP
Calculated values were scaled by 0.956.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 316 | 116 | 0.633 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 196 | -66 | 1.338 | |
C2H4 | Ethylene | 7 | B2g | 940 | 723 | -217 | 1.300 | |
C2H2 | Acetylene | 4 | Πg | 612 | 150 | -462 | 4.067 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 588 | -172 | 1.293 | |
CH3CCH | propyne | 9 | E | 633 | 489 | -144 | 1.294 | |
CH3CCH | propyne | 10 | E | 328 | 59 | -269 | 5.535 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -338 | -627 | -0.854 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 116 | -59 | 1.513 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 655 | -296 | 1.453 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 94 | -311 | 4.330 | |
C6H4Cl2 | 1,4-dichlorobenzene | 15 | B2g | 934 | 726 | -208 | 1.287 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 222 | -465 | 3.089 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1364 | -1662 | -0.219 | |
C6H4Cl2 | 1,4-dichlorobenzene | 28 | B3u | 819 | 646 | -173 | 1.267 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 262 | -223 | 1.849 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.540 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2977 | 2706 | 0.091 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 99 | -28 | 1.281 |
C4H5N | Pyrrole | 10 | A2 | 864 | 644 | -220 | 1.342 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 527 | -165 | 1.314 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -341 | -955 | -1.802 | |
C4H5N | Pyrrole | 16 | B1 | 475 | -64 | -539 | -7.426 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -217 | -610 | -1.808 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 20 | A" | 926 | 714 | -212 | 1.297 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 66 | -78 | 2.179 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 195 | -344 | 2.761 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 413 | -165 | 1.401 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 192 | -51 | 1.267 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 240 | -242 | 2.005 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 165 | -66 | 1.396 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.394 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 699 | -1353 | 2.936 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 560 | -470 | 1.839 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 377 | -204 | 1.540 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1036 | -1979 | 2.910 | |
CH2CCH2 | allene | 8 | E | 3086 | 1437 | -1649 | 2.147 | |
C3H6O | Oxetane | 18 | B1 | 90 | -72 | -161 | -1.252 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -144 | -205 | -0.422 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -220 | -444 | -1.017 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2431 | 4.751 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 195 | -131 | 1.671 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 168 | -91 | 1.538 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.345 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 122 | -62 | 1.504 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 35 | -415 | 12.799 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 712 | -260 | 1.365 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 182 | -155 | 1.855 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 104 | -72 | 1.689 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 371 | -160 | 1.432 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 431 | -292 | 1.677 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 268 | -82 | 1.308 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 582 | -220 | 1.377 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 349 | -156 | 1.446 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 451 | -155 | 1.344 |
CNN | Diazocarbene | 3 | Π | 396 | 287 | -109 | 1.380 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 429 | 195 | 0.546 |
HCCN | cyanomethylene | 5 | Π | 129 | -529 | -658 | -0.244 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 289 | -78 | 1.270 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 645 | -240 | 1.371 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 81 | -131 | 2.612 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | -89 | -429 | -3.805 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -160 | -562 | -2.515 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 614 | -1177 | 2.919 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 129 | -36 | 1.284 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 617 | -415 | 1.673 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 988 | 341 | 0.655 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 470 | -437 | 1.930 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 878 | 386 | 0.560 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.541 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 309 | -109 | 1.355 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 627 | -477 | 1.760 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -113 | -222 | -0.962 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 56 | -56 | 1.991 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -113 | -310 | -1.735 | |
C3 | carbon trimer | 3 | Πu | 63 | -185 | -249 | -0.342 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -254 | -577 | -1.274 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 60 | -100 | 2.673 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 531 | 250 | 0.529 | |
SiH3Cl | chlorosilane | 5 | E | 954 | 2195 | 1241 | 0.435 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 344 | -105 | 1.306 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.392 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2170 | 569 | 0.738 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2102 | 881 | 0.581 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 510 | -160 | 1.313 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 623 | -186 | 1.299 | |
HBNH | Boranimine | 5 | Π | 461 | 364 | -97 | 1.266 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 351 | -316 | 1.901 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 548 | -237 | 1.433 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 228 | -331 | 2.451 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 345 | 109 | 0.683 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 252 | -75 | 1.296 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 322 | -137 | 1.425 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 475 | 167 | 0.649 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.706 | |
H2OH2O | water dimer | 8 | A' | 103 | 159 | 56 | 0.649 | |
F3- | trifluoride anion | 1 | Σg | 461 | 349 | -112 | 1.320 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.480 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 11 | -36 | 4.177 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.382 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -304 | 1.622 | |
ONNO | NO dimer | 3 | A1 | 135 | 59 | -76 | 2.280 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 78 | -22 | 1.281 |