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
MP3/6-31+G**
Calculated values were scaled by 0.9305.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 209 | 64 | 0.694 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.689 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.300 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 86 | -51 | 1.587 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.670 |
C6H6 | Benzene | 8 | B2g | 703 | 502 | -201 | 1.400 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 307 | 93 | 0.698 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 155 | 71 | 0.542 |
C2H2 | Acetylene | 4 | Πg | 612 | 465 | -147 | 1.315 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3502 | 452 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2701 | 901 | 0.666 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -131 | -420 | -2.198 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.332 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 934 | 470 | 0.497 | |
C10H8 | naphthalene | 27 | B2g | 770 | 415 | -355 | 1.856 | |
C10H8 | naphthalene | 28 | B2g | 461 | 265 | -196 | 1.736 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 502 | -186 | 1.371 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 258 | -429 | 2.658 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -472 | -770 | -0.631 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 373 | -112 | 1.300 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 91 | -31 | 1.339 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.312 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 405 | -1037 | 3.557 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 811 | -340 | 1.419 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.186 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 240 | -2720 | 12.318 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 632 | -814 | 2.289 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 742 | -702 | 1.945 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1436 | 710 | 0.506 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1439 | 809 | 0.438 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2979 | 2728 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2989 | 2787 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 131 | -2879 | 23.039 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 739 | -2271 | 4.074 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 956 | -303 | 1.316 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3061 | 2938 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -84 | 1.805 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 229 | -164 | 1.716 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.849 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 97 | -47 | 1.487 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.396 | |
C3H6O | Oxetane | 18 | B1 | 90 | -73 | -163 | -1.224 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 109 | 48 | 0.562 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 491 | -201 | 1.409 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 389 | -143 | 1.369 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 383 | -289 | 1.756 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 150 | -283 | 2.883 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -236 | -411 | -0.742 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.649 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 425 | 130 | 0.695 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 229 | -97 | 1.424 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 183 | -76 | 1.418 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.350 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 259 | -191 | 1.736 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 214 | -68 | 1.319 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 164 | -173 | 2.053 | |
CN | Cyano radical | 1 | Σ | 2042 | 2485 | 443 | 0.822 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 726 | 354 | 0.512 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 444 | -162 | 1.366 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 713 | 231 | 0.676 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.567 |
HCCN | cyanomethylene | 5 | Π | 129 | -501 | -630 | -0.257 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 155 | -57 | 1.370 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 239 | -101 | 1.425 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -116 | -518 | -3.474 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3306 | 1516 | 0.542 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2833 | 983 | 0.653 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 627 | -405 | 1.646 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1023 | 376 | 0.633 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 473 | -434 | 1.918 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 960 | 468 | 0.512 | |
O3 | Ozone | 3 | B2 | 1042 | 1679 | 637 | 0.621 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2882 | 1006 | 0.651 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 4653 | 3335 | 0.283 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 11687 | 10069 | 0.138 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.678 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1804 | 802 | 0.555 | |
C3 | carbon trimer | 3 | Πu | 63 | -91 | -154 | -0.700 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1012 | 401 | 0.604 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 560 | 279 | 0.502 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 805 | 499 | 0.380 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1575 | -608 | 1.386 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2180 | 579 | 0.735 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2702 | 1482 | 0.452 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1001 | 587 | 0.413 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 462 | 260 | 0.436 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.430 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.530 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 413 | -249 | 1.602 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 353 | 117 | 0.668 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 604 | 364 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.298 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1066 | -343 | 1.322 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 346 | -113 | 1.326 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.647 | |
H2OH2O | water dimer | 8 | A' | 103 | 155 | 52 | 0.666 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.673 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.666 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.452 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 27 | -21 | 1.766 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.402 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2237 | 616 | 0.725 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -299 | 1.607 | |
ONNO | NO dimer | 3 | A1 | 135 | 242 | 107 | 0.556 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 209 | 92 | 0.560 |
ClONO | chlorine nitrite | 4 | A' | 406 | 590 | 184 | 0.689 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 547 | 167 | 0.694 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 746 | -264 | 1.355 |