Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/aug-cc-pVDZ
Calculated values were scaled by 0.9645.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.665 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 197 | -65 | 1.333 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 159 | 75 | 0.529 |
C2H2 | Acetylene | 4 | Πg | 612 | 439 | -173 | 1.393 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3541 | 491 | 0.861 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2723 | 923 | 0.661 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 81 | -208 | 3.579 |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 553 | -142 | 1.257 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3008 | 2737 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.519 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 244 | -2716 | 12.111 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 648 | -798 | 2.232 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 742 | -702 | 1.946 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1427 | 701 | 0.509 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1433 | 803 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3008 | 2757 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3017 | 2815 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.426 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 737 | -2273 | 4.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 952 | -307 | 1.322 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3069 | 2306 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3091 | 2968 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.764 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 308 | -85 | 1.275 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -608 | -1090 | -0.793 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 151 | -80 | 1.535 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.374 | |
C3H6O | Oxetane | 18 | B1 | 90 | -55 | -145 | -1.623 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -125 | -186 | -0.488 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.653 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.319 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2610 | 426 | 0.837 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 259 | -191 | 1.738 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 265 | -72 | 1.271 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1784 | 414 | 0.768 | |
CN | Cyano radical | 1 | Σ | 2042 | 2542 | 499 | 0.803 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2253 | 413 | 0.817 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 681 | 309 | 0.546 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -125 | 1.261 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 406 | 172 | 0.577 |
HCCN | cyanomethylene | 5 | Π | 129 | -470 | -599 | -0.274 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -160 | -562 | -2.509 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2970 | 1179 | 0.603 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2963 | 1113 | 0.624 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1238 | 408 | 0.670 | |
O3 | Ozone | 3 | B2 | 1042 | 1627 | 585 | 0.640 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2935 | 1059 | 0.639 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4222 | 2604 | 0.383 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -75 | -184 | -1.459 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 412 | 132 | 0.680 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 585 | -170 | 1.290 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1916 | 915 | 0.523 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -240 | -436 | -0.820 | |
C3 | carbon trimer | 3 | Πu | 63 | -150 | -213 | -0.423 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 922 | 311 | 0.663 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -49 | -372 | -6.610 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 581 | 300 | 0.484 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1565 | -618 | 1.395 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2165 | 564 | 0.739 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4365 | 3145 | 0.280 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 634 | -175 | 1.276 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 661 | -166 | 1.251 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.447 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.516 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 392 | -270 | 1.687 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 208 | -119 | 1.574 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1050 | -359 | 1.341 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 473 | 165 | 0.651 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.698 | |
F3- | trifluoride anion | 2 | Σu | 550 | 143 | -407 | 3.858 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 245 | -130 | 1.533 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 20 | -28 | 2.437 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.372 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3003 | 795 | 0.735 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2233 | 612 | 0.726 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 503 | -1024 | 3.035 | |
ONNO | NO dimer | 2 | A1 | 239 | 358 | 118 | 0.669 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.521 |
ONNO | NO dimer | 6 | B2 | 429 | 698 | 269 | 0.615 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 741 | -269 | 1.364 |