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
CCSD=FULL/TZVP
Calculated values were scaled by 0.9475.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 205 | -57 | 1.277 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 87 | 26 | 0.700 | |
C2H2 | Acetylene | 4 | Πg | 612 | 327 | -285 | 1.873 | |
CH3CCH | propyne | 10 | E | 328 | 187 | -141 | 1.753 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -311 | -600 | -0.928 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 124 | -51 | 1.416 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 127 | -45 | 1.354 | |
C6H4Cl2 | 1,2-dichlorobenzene | 12 | A2 | 975 | 737 | -238 | 1.324 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 293 | -402 | 2.369 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 106 | -398 | 4.754 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -1404 | -1556 | -0.108 | |
C6H4Cl2 | 1,2-dichlorobenzene | 17 | B1 | 940 | 698 | -242 | 1.347 | |
C6H4Cl2 | 1,2-dichlorobenzene | 19 | B1 | 435 | 294 | -141 | 1.479 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 769 | -227 | 1.296 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 738 | -240 | 1.326 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 706 | -212 | 1.301 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 658 | -194 | 1.295 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 191 | -497 | 3.595 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 166 | -284 | 2.705 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 89 | -311 | 4.488 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -101 | -318 | -2.139 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1536 | -1647 | -0.072 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 714 | -237 | 1.332 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 265 | -140 | 1.526 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 266 | -421 | 2.582 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1269 | -1567 | -0.235 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 338 | -147 | 1.437 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 87 | -35 | 1.395 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.533 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2968 | 2697 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.656 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 240 | -2720 | 12.309 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 634 | -812 | 2.281 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 739 | -705 | 1.954 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1433 | 707 | 0.507 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1438 | 808 | 0.438 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2981 | 2730 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2990 | 2788 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.977 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.036 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 954 | -305 | 1.319 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3039 | 2276 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3063 | 2940 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.645 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 666 | -198 | 1.297 | |
C4H5N | Pyrrole | 12 | A2 | 614 | 30 | -584 | 20.398 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 179 | -295 | 2.646 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -129 | -522 | -3.047 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.753 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 78 | -66 | 1.852 | |
C4H4Se | selenophene | 9 | A2 | 915 | 720 | -195 | 1.271 | |
C4H4Se | selenophene | 11 | A2 | 535 | 383 | -152 | 1.398 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 442 | -136 | 1.307 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 333 | -149 | 1.448 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1003 | -388 | 1.387 | |
C3H6O | Oxetane | 18 | B1 | 90 | -41 | -131 | -2.174 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -136 | -197 | -0.449 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2416 | 4.648 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 248 | -78 | 1.314 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 171 | -88 | 1.518 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 745 | -251 | 1.336 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 130 | -54 | 1.414 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 98 | -352 | 4.588 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 755 | -217 | 1.288 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 214 | -123 | 1.571 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 497 | -226 | 1.454 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.293 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 611 | -191 | 1.313 | |
CNN | Diazocarbene | 3 | Π | 396 | 300 | -96 | 1.321 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 419 | 185 | 0.558 |
HCCN | cyanomethylene | 5 | Π | 129 | -512 | -641 | -0.252 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 124 | -88 | 1.710 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 141 | -199 | 2.405 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -152 | -554 | -2.646 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 795 | -996 | 2.254 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 129 | -36 | 1.279 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 638 | -394 | 1.619 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1019 | 372 | 0.635 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 486 | -421 | 1.865 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 935 | 443 | 0.526 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.543 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 324 | -94 | 1.290 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 731 | -373 | 1.509 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -108 | -217 | -1.012 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 77 | -35 | 1.455 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -149 | -345 | -1.318 | |
C3 | carbon trimer | 3 | Πu | 63 | -183 | -246 | -0.347 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -178 | -501 | -1.817 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 563 | 282 | 0.499 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 789 | 483 | 0.388 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1558 | -625 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2156 | 555 | 0.743 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 519 | -151 | 1.291 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 626 | -183 | 1.293 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 380 | -287 | 1.755 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 541 | -244 | 1.452 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.484 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.658 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 214 | -113 | 1.525 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.324 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.296 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1067 | -342 | 1.320 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 307 | -151 | 1.493 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 481 | 173 | 0.640 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.663 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.666 | |
F3- | trifluoride anion | 2 | Σu | 550 | 370 | -180 | 1.487 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.489 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 11 | -37 | 4.472 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2214 | 593 | 0.732 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -302 | 1.615 | |
ONNO | NO dimer | 2 | A1 | 239 | 347 | 107 | 0.690 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 171 | 0.441 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 188 | 71 | 0.623 |
ONNO | NO dimer | 6 | B2 | 429 | 699 | 270 | 0.614 |