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
CID/6-31G*
Calculated values were scaled by 0.9237.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.671 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 91 | -46 | 1.501 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 320 | 120 | 0.625 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 48 | -29 | 1.599 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 185 | 101 | 0.455 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2604 | 804 | 0.691 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -102 | -390 | -2.840 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 81 | -29 | 1.360 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.399 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2978 | 2707 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.432 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.188 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 634 | -812 | 2.281 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 751 | -693 | 1.922 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1457 | 731 | 0.498 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1461 | 831 | 0.431 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2984 | 2733 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2993 | 2791 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 110 | -2900 | 27.396 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 740 | -2270 | 4.066 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 959 | -300 | 1.313 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3041 | 2278 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3064 | 2941 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.743 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 146 | 87 | 0.405 | |
CH3OCHO | methyl formate | 17 | torsion | A" | 332 | 161 | -171 | 2.058 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 55 | -75 | 2.374 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 36 | -24 | 1.662 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 483 | -236 | 1.490 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 631 | 223 | 0.646 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 122 | -118 | 1.960 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1019 | -372 | 1.365 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3472 | 872 | 0.749 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.321 | |
C3H6O | Oxetane | 18 | B1 | 90 | 17 | -73 | 5.382 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 93 | 32 | 0.656 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 346 | 122 | 0.647 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 688 | -2391 | 4.474 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.321 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 36 | -150 | 5.222 |
C6H6 | Benzvalene | 10 | A1 | 996 | 758 | -238 | 1.314 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -124 | -574 | -3.632 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 164 | -136 | 1.831 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.668 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.320 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 114 | -57 | 1.496 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 705 | 334 | 0.527 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 393 | -214 | 1.544 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 707 | 225 | 0.682 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 404 | 170 | 0.579 |
HCCN | cyanomethylene | 5 | Π | 129 | -448 | -577 | -0.288 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.643 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -196 | -598 | -2.046 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3367 | 1576 | 0.532 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2685 | 835 | 0.689 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 928 | 314 | 0.661 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 653 | -379 | 1.580 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1069 | 422 | 0.605 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 494 | -413 | 1.837 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1021 | 529 | 0.482 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 331 | 124 | 0.626 | |
O3 | Ozone | 3 | B2 | 1042 | 1544 | 502 | 0.675 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2814 | 938 | 0.667 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2441 | 823 | 0.663 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 349 | 108 | 0.691 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 294 | 89 | 0.697 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 124 | 61 | 0.508 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.678 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1764 | 762 | 0.568 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2744 | 1711 | 0.377 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -193 | -389 | -1.018 | |
C3 | carbon trimer | 3 | Πu | 63 | 123 | 59 | 0.517 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 588 | 307 | 0.478 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 831 | 525 | 0.368 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1537 | -646 | 1.420 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2127 | 526 | 0.753 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2511 | 1291 | 0.486 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 989 | 575 | 0.418 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 458 | 257 | 0.440 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 545 | -240 | 1.442 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 221 | -338 | 2.525 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 409 | -253 | 1.620 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 181 | -146 | 1.804 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.320 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1078 | -331 | 1.306 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.629 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.627 | |
F3- | trifluoride anion | 2 | Σu | 550 | 416 | -134 | 1.322 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.464 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -33 | 3.285 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 447 | 163 | 0.636 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.392 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2271 | 650 | 0.714 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 495 | -1033 | 3.087 | |
ONNO | NO dimer | 1 | A1 | 1868 | 383 | -1486 | 4.883 | |
ONNO | NO dimer | 2 | A1 | 239 | 344 | 104 | 0.697 | |
ONNO | NO dimer | 5 | B2 | 1789 | 779 | -1010 | 2.295 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 650 | 244 | 0.624 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 103 | -109 | 2.053 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 644 | 264 | 0.590 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 721 | -289 | 1.401 |