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
QCISD/TZVP
Calculated values were scaled by 0.9553.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 314 | 114 | 0.638 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 204 | -58 | 1.285 | |
C2H2 | Acetylene | 4 | Πg | 612 | 302 | -310 | 2.027 | |
CH3CCH | propyne | 10 | E | 328 | 152 | -176 | 2.163 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -319 | -608 | -0.904 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 125 | -50 | 1.402 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 127 | -45 | 1.352 | |
C9H8 | Indene | 36 | A" | 917 | 699 | -219 | 1.313 | |
C9H8 | Indene | 37 | A" | 854 | 677 | -177 | 1.262 | |
C9H8 | Indene | 40 | A" | 690 | 335 | -355 | 2.058 | |
C9H8 | Indene | 41 | A" | 549 | 204 | -344 | 2.683 | |
C9H8 | Indene | 42 | A" | 415 | 165 | -249 | 2.509 | |
C9H8 | Indene | 43 | A" | 388 | 148 | -240 | 2.618 | |
C9H8 | Indene | 44 | A" | 206 | -160 | -367 | -1.285 | |
C9H8 | Indene | 45 | A" | 189 | -1229 | -1418 | -0.154 | |
C6H4Cl2 | 1,2-dichlorobenzene | 12 | A2 | 975 | 733 | -242 | 1.330 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 263 | -432 | 2.642 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 102 | -402 | 4.941 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -1436 | -1588 | -0.106 | |
C6H4Cl2 | 1,2-dichlorobenzene | 17 | B1 | 940 | 695 | -245 | 1.353 | |
C6H4Cl2 | 1,2-dichlorobenzene | 19 | B1 | 435 | 275 | -160 | 1.583 | |
C6H4Cl2 | 1,2-dichlorobenzene | 20 | B1 | 239 | 182 | -57 | 1.310 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 772 | -224 | 1.291 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 739 | -239 | 1.323 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 708 | -210 | 1.296 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 660 | -192 | 1.291 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 191 | -497 | 3.593 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 163 | -287 | 2.759 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 89 | -311 | 4.483 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -132 | -349 | -1.643 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1540 | -1651 | -0.072 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 699 | -252 | 1.360 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 245 | -160 | 1.653 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 262 | -425 | 2.619 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1308 | -1606 | -0.228 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 316 | -169 | 1.535 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 87 | -35 | 1.401 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2990 | 2719 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.551 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.269 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 633 | -813 | 2.284 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 739 | -705 | 1.953 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1445 | 719 | 0.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1449 | 819 | 0.435 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3003 | 2752 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3012 | 2810 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.908 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 753 | -2257 | 3.999 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 961 | -298 | 1.310 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3061 | 2298 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3085 | 2962 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.629 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 668 | -196 | 1.293 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -79 | -693 | -7.745 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 156 | -319 | 3.046 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -159 | -552 | -2.475 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.773 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 74 | -70 | 1.934 | |
C4H4Se | selenophene | 9 | A2 | 915 | 706 | -209 | 1.297 | |
C4H4Se | selenophene | 11 | A2 | 535 | 355 | -180 | 1.508 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 263 | -276 | 2.046 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 433 | -145 | 1.335 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 286 | -196 | 1.685 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 176 | -55 | 1.311 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.382 | |
C3H6O | Oxetane | 18 | B1 | 90 | -50 | -140 | -1.790 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -155 | -216 | -0.393 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 107 | -117 | 2.098 |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 358 | -174 | 1.488 | |
C6H4Cl2 | 1,3-dichlorobenzene | 14 | A2 | 212 | 165 | -47 | 1.287 | |
C6H4Cl2 | 1,3-dichlorobenzene | 15 | B1 | 964 | 749 | -215 | 1.288 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 273 | -399 | 2.464 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 147 | -286 | 2.943 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -1287 | -1462 | -0.136 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 659 | -2420 | 4.671 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 229 | -66 | 1.288 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 203 | -123 | 1.608 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 172 | -87 | 1.505 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 749 | -247 | 1.329 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 131 | -53 | 1.404 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 46 | -404 | 9.785 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 750 | -222 | 1.297 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 184 | -153 | 1.836 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 116 | -60 | 1.518 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 520 | -202 | 1.389 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.295 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.670 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 290 | -166 | 1.572 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 82 | -89 | 2.094 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 606 | -196 | 1.323 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 398 | -107 | 1.270 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 447 | -160 | 1.357 |
CNN | Diazocarbene | 3 | Π | 396 | 294 | -102 | 1.347 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.551 |
HCCN | cyanomethylene | 5 | Π | 129 | -529 | -657 | -0.244 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 120 | -92 | 1.771 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 130 | -210 | 2.609 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.647 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -176 | -578 | -2.279 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 424 | -1367 | 4.222 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.287 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 635 | -397 | 1.625 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1014 | 367 | 0.638 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 484 | -423 | 1.873 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 926 | 434 | 0.531 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.519 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 316 | -102 | 1.324 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 677 | -427 | 1.630 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 58 | -24 | 1.407 |
C3O | Tricarbon monoxide | 5 | Π | 109 | -118 | -227 | -0.924 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 246 | -87 | 1.353 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 62 | -49 | 1.788 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -131 | -328 | -1.496 | |
C3 | carbon trimer | 3 | Πu | 63 | -194 | -258 | -0.326 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 4710 | 3710 | 0.212 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1226 | 615 | 0.498 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -240 | -563 | -1.347 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 113 | -47 | 1.422 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1574 | -609 | 1.387 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2177 | 576 | 0.735 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 517 | -153 | 1.296 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 623 | -186 | 1.298 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 606 | -234 | 1.387 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 375 | -292 | 1.779 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.449 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.481 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 214 | -113 | 1.531 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.293 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1074 | -335 | 1.312 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 313 | -146 | 1.467 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 479 | 171 | 0.643 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.669 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.663 | |
F3- | trifluoride anion | 2 | Σu | 550 | 304 | -246 | 1.807 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.463 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 10 | -38 | 4.661 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2987 | 779 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2211 | 590 | 0.733 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.613 | |
ONNO | NO dimer | 2 | A1 | 239 | 359 | 120 | 0.667 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 170 | 0.441 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 189 | 72 | 0.620 |
ONNO | NO dimer | 6 | B2 | 429 | 698 | 269 | 0.615 |