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(T)/TZVP
Calculated values were scaled by 0.9632.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 318 | 118 | 0.629 |
C2H4 | Ethylene | 7 | B2g | 940 | 722 | -217 | 1.301 | |
C2H2 | Acetylene | 4 | Πg | 612 | 92 | -520 | 6.627 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1587 | 827 | 0.479 | |
CH3CCH | propyne | 9 | E | 633 | 479 | -154 | 1.321 | |
CH3CCH | propyne | 10 | E | 328 | -101 | -429 | -3.236 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -348 | -636 | -0.831 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 116 | -59 | 1.505 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.277 | |
C6H4Cl2 | 1,2-dichlorobenzene | 12 | A2 | 975 | 696 | -279 | 1.402 | |
C6H4Cl2 | 1,2-dichlorobenzene | 13 | A2 | 850 | 645 | -205 | 1.317 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 135 | -560 | 5.159 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | -184 | -688 | -2.746 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -1530 | -1682 | -0.099 | |
C6H4Cl2 | 1,2-dichlorobenzene | 17 | B1 | 940 | 656 | -284 | 1.434 | |
C6H4Cl2 | 1,2-dichlorobenzene | 19 | B1 | 435 | 210 | -225 | 2.067 | |
C6H4Cl2 | 1,2-dichlorobenzene | 20 | B1 | 239 | -167 | -406 | -1.428 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.517 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2999 | 2728 | 0.090 | |
CHCCH2CH3 | 1-Butyne | 24 | torsion | A" | 213 | 165 | -48 | 1.289 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.668 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 240 | -2720 | 12.345 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 626 | -820 | 2.309 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 731 | -713 | 1.976 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1442 | 716 | 0.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1447 | 817 | 0.435 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3008 | 2757 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3018 | 2816 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 113 | -2897 | 26.589 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 752 | -2258 | 4.003 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 957 | -302 | 1.316 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3069 | 2306 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3093 | 2970 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.632 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 646 | -218 | 1.337 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 524 | -168 | 1.321 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -357 | -971 | -1.722 | |
C4H5N | Pyrrole | 16 | B1 | 475 | -118 | -592 | -4.027 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -235 | -628 | -1.669 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.871 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 20 | A" | 926 | 709 | -217 | 1.306 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 61 | -83 | 2.353 | |
C4H4Se | selenophene | 9 | A2 | 915 | 662 | -253 | 1.383 | |
C4H4Se | selenophene | 11 | A2 | 535 | 240 | -295 | 2.225 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 177 | -362 | 3.041 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 406 | -172 | 1.424 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 193 | -50 | 1.259 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 166 | -316 | 2.908 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 155 | -76 | 1.493 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1002 | -389 | 1.388 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 701 | -1351 | 2.926 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 562 | -468 | 1.833 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 379 | -202 | 1.534 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 69 | -21 | 1.299 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1042 | -1973 | 2.894 | |
CH2CCH2 | allene | 8 | E | 3086 | 1446 | -1640 | 2.134 | |
CH2CO | Ketene | 6 | B1 | 528 | 416 | -112 | 1.270 | |
C3H6O | Oxetane | 18 | B1 | 90 | -76 | -166 | -1.179 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -166 | -227 | -0.367 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -265 | -489 | -0.845 |
C6H4F2 | 1,4-difluorobenzene | 7 | Au | 945 | 655 | -290 | 1.442 | |
C6H4F2 | 1,4-difluorobenzene | 8 | Au | 420 | 185 | -235 | 2.274 | |
C6H4F2 | 1,4-difluorobenzene | 15 | B2g | 928 | 702 | -226 | 1.321 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 346 | -346 | 2.000 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -1055 | -1429 | -0.355 | |
CH3OC2H5 | Ethane, methoxy- | 30 | A" | 115 | 87 | -28 | 1.318 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 644 | -2435 | 4.783 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 185 | -110 | 1.594 | |
HCCCl | Chloroacetylene | 4 | Π | 604 | 475 | -129 | 1.272 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 113 | -213 | 2.876 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 170 | -89 | 1.523 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.339 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 120 | -64 | 1.531 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -65 | -515 | -6.917 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 707 | -265 | 1.375 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 166 | -171 | 2.025 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 67 | -109 | 2.613 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 367 | -164 | 1.448 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 486 | -236 | 1.486 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.300 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.669 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 269 | -187 | 1.697 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 75 | -96 | 2.284 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 577 | -225 | 1.389 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 335 | -170 | 1.507 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 450 | -156 | 1.346 |
CNN | Diazocarbene | 3 | Π | 396 | 279 | -117 | 1.419 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 690 | 208 | 0.699 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.540 |
HCCN | cyanomethylene | 5 | Π | 129 | -548 | -676 | -0.235 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 642 | -243 | 1.379 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 71 | -141 | 2.969 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | -113 | -453 | -3.022 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.647 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -181 | -583 | -2.226 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 561 | -156 | 1.278 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 889 | -902 | 2.014 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.287 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 616 | -416 | 1.676 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 987 | 340 | 0.656 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 469 | -438 | 1.935 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 875 | 383 | 0.562 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.516 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 304 | -114 | 1.376 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 609 | -495 | 1.814 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 64 | -18 | 1.272 |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 503 | -130 | 1.258 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 576 | -242 | 1.421 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -127 | -236 | -0.860 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 60 | -52 | 1.864 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -129 | -326 | -1.519 | |
C3 | carbon trimer | 3 | Πu | 63 | -195 | -258 | -0.325 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -233 | -556 | -1.383 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 529 | 248 | 0.531 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 343 | -106 | 1.308 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1582 | -601 | 1.380 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2189 | 588 | 0.731 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 509 | -161 | 1.316 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 625 | -184 | 1.295 | |
HBNH | Boranimine | 5 | Π | 461 | 351 | -110 | 1.314 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 348 | -319 | 1.917 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 548 | -237 | 1.432 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.468 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.651 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.686 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 252 | -75 | 1.295 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.324 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.295 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1072 | -337 | 1.315 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 321 | -138 | 1.429 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 474 | 166 | 0.650 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 289 | -203 | 1.704 | |
H2OH2O | water dimer | 8 | A' | 103 | 164 | 61 | 0.629 | |
F3- | trifluoride anion | 1 | Σg | 461 | 368 | -93 | 1.252 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.459 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 11 | -37 | 4.376 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2990 | 782 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2165 | 544 | 0.749 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.454 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 489 | -1038 | 3.124 | |
ONNO | NO dimer | 3 | A1 | 135 | 90 | -44 | 1.494 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 65 | -35 | 1.548 |