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
CCD/6-31+G**
Calculated values were scaled by 0.9423.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.657 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 148 | 63 | 0.570 |
C2H2 | Acetylene | 4 | Πg | 612 | 471 | -141 | 1.298 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3496 | 446 | 0.872 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2708 | 908 | 0.665 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -166 | -455 | -1.734 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.303 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.274 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 57 | -53 | 1.942 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 946 | 482 | 0.491 | |
C9H8 | Indene | 40 | A" | 690 | 468 | -223 | 1.476 | |
C9H8 | Indene | 41 | A" | 549 | 413 | -136 | 1.329 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 425 | -270 | 1.636 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 118 | -386 | 4.270 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -684 | -836 | -0.222 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 425 | -263 | 1.618 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 264 | -423 | 2.607 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -423 | -721 | -0.704 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 92 | -30 | 1.321 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 571 | -223 | 1.391 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 94 | -147 | 2.569 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 75 | -33 | 1.446 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 70 | -21 | 1.291 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.518 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.404 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3001 | 2730 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 185 | -2775 | 15.958 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.161 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 643 | -803 | 2.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 754 | -690 | 1.915 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1451 | 725 | 0.500 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1454 | 824 | 0.433 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2995 | 2744 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3004 | 2802 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 132 | -2878 | 22.771 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.034 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 968 | -291 | 1.301 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3055 | 2292 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3077 | 2954 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -84 | 1.801 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.548 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 135 | 76 | 0.436 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 232 | -161 | 1.694 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.810 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 99 | -45 | 1.457 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 163 | -91 | 1.558 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 633 | 225 | 0.645 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 111 | -129 | 2.158 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.385 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 479 | -206 | 1.429 | |
C3H6O | Oxetane | 18 | B1 | 90 | -73 | -163 | -1.227 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.537 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 460 | -232 | 1.503 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 402 | -130 | 1.323 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 391 | -281 | 1.717 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 152 | -281 | 2.843 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -147 | -322 | -1.190 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 670 | -2409 | 4.596 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 427 | 132 | 0.691 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 229 | -97 | 1.423 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 186 | -73 | 1.396 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 75 | -33 | 1.450 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 291 | -112 | 1.383 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 266 | -184 | 1.695 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 215 | -67 | 1.312 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 165 | -172 | 2.036 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 559 | -163 | 1.292 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 319 | -137 | 1.428 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 92 | -79 | 1.867 | |
CN | Cyano radical | 1 | Σ | 2042 | 2503 | 461 | 0.816 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 708 | 337 | 0.524 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 454 | -152 | 1.335 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.568 |
HCCN | cyanomethylene | 5 | Π | 129 | -501 | -630 | -0.257 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 160 | -52 | 1.324 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 253 | -87 | 1.342 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.639 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -73 | -475 | -5.502 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3239 | 1448 | 0.553 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2908 | 1058 | 0.636 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 949 | -261 | 1.275 | |
O3 | Ozone | 3 | B2 | 1042 | 1644 | 602 | 0.634 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3050 | 1174 | 0.615 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2280 | 962 | 0.578 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -315 | -1065 | -2.380 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 8152 | 6534 | 0.198 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 64 | -18 | 1.282 |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 122 | 59 | 0.517 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 415 | 135 | 0.674 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1883 | 881 | 0.532 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 84 | -28 | 1.330 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2383 | 1350 | 0.434 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -196 | -392 | -1.002 | |
C3 | carbon trimer | 3 | Πu | 63 | -83 | -146 | -0.766 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.490 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 811 | 505 | 0.377 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1583 | -600 | 1.379 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2190 | 589 | 0.731 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2251 | 1030 | 0.542 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 552 | -233 | 1.422 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.501 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 417 | -245 | 1.589 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 185 | -142 | 1.766 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 787 | -249 | 1.316 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 469 | -131 | 1.280 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1081 | -328 | 1.304 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 350 | -109 | 1.311 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.640 | |
H2OH2O | water dimer | 8 | A' | 103 | 154 | 51 | 0.671 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.675 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.671 | |
F3- | trifluoride anion | 2 | Σu | 550 | 169 | -381 | 3.255 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -117 | 1.454 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -33 | 3.183 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.389 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2995 | 787 | 0.737 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2209 | 588 | 0.734 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 498 | -1029 | 3.064 | |
ONNO | NO dimer | 3 | A1 | 135 | 301 | 166 | 0.447 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 201 | 84 | 0.581 |
ONNO | NO dimer | 6 | B2 | 429 | 677 | 247 | 0.634 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 158 | 58 | 0.634 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 765 | -245 | 1.320 |