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/TZVP
Calculated values were scaled by 0.948.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 314 | 114 | 0.637 |
C2H2 | Acetylene | 4 | Πg | 612 | 360 | -252 | 1.701 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2661 | 861 | 0.676 | |
CH3CCH | propyne | 10 | E | 328 | 182 | -146 | 1.801 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -320 | -608 | -0.903 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 126 | -49 | 1.393 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 129 | -43 | 1.338 | |
CHF3 | Methane, trifluoro- | 1 | A1 | 3036 | 2036 | -1000 | 1.491 | |
CHF3 | Methane, trifluoro- | 2 | A1 | 1117 | 578 | -539 | 1.933 | |
CHF3 | Methane, trifluoro- | 3 | A1 | 700 | -229 | -929 | -3.062 | |
CHF3 | Methane, trifluoro- | 5 | E | 1152 | 740 | -412 | 1.558 | |
CHF3 | Methane, trifluoro- | 6 | E | 507 | -1141 | -1648 | -0.445 | |
C10H8 | naphthalene | 10 | Au | 970 | 706 | -264 | 1.374 | |
C10H8 | naphthalene | 11 | Au | 841 | 625 | -216 | 1.346 | |
C10H8 | naphthalene | 12 | Au | 581 | 140 | -441 | 4.152 | |
C10H8 | naphthalene | 13 | Au | 195 | -1321 | -1516 | -0.148 | |
C10H8 | naphthalene | 14 | B1g | 943 | 693 | -250 | 1.360 | |
C10H8 | naphthalene | 16 | B1g | 386 | 41 | -345 | 9.335 | |
C10H8 | naphthalene | 25 | B2g | 980 | 738 | -242 | 1.328 | |
C10H8 | naphthalene | 26 | B2g | 876 | 609 | -267 | 1.438 | |
C10H8 | naphthalene | 27 | B2g | 770 | -483 | -1253 | -1.593 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2176 | -2637 | -0.212 | |
C10H8 | naphthalene | 45 | B3u | 958 | 718 | -240 | 1.335 | |
C10H8 | naphthalene | 46 | B3u | 782 | 581 | -201 | 1.345 | |
C10H8 | naphthalene | 47 | B3u | 476 | 124 | -352 | 3.853 | |
C10H8 | naphthalene | 48 | B3u | 176 | -410 | -586 | -0.429 | |
C9H8 | Indene | 36 | A" | 917 | 690 | -227 | 1.329 | |
C9H8 | Indene | 37 | A" | 854 | 669 | -185 | 1.276 | |
C9H8 | Indene | 40 | A" | 690 | 332 | -358 | 2.079 | |
C9H8 | Indene | 41 | A" | 549 | 194 | -354 | 2.824 | |
C9H8 | Indene | 42 | A" | 415 | 160 | -254 | 2.585 | |
C9H8 | Indene | 43 | A" | 388 | 126 | -262 | 3.087 | |
C9H8 | Indene | 44 | A" | 206 | -184 | -390 | -1.122 | |
C9H8 | Indene | 45 | A" | 189 | -1258 | -1446 | -0.150 | |
C6H4Cl2 | 1,2-dichlorobenzene | 12 | A2 | 975 | 730 | -245 | 1.336 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 256 | -439 | 2.714 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 98 | -406 | 5.130 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -1457 | -1609 | -0.104 | |
C6H4Cl2 | 1,2-dichlorobenzene | 17 | B1 | 940 | 689 | -251 | 1.364 | |
C6H4Cl2 | 1,2-dichlorobenzene | 19 | B1 | 435 | 269 | -166 | 1.616 | |
C6H4Cl2 | 1,2-dichlorobenzene | 20 | B1 | 239 | 177 | -62 | 1.352 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 766 | -230 | 1.300 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 732 | -246 | 1.336 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 698 | -220 | 1.315 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 651 | -201 | 1.310 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 187 | -501 | 3.680 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 136 | -314 | 3.313 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 84 | -316 | 4.785 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -162 | -379 | -1.341 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1567 | -1678 | -0.071 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 693 | -258 | 1.373 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 235 | -170 | 1.723 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 262 | -425 | 2.624 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1325 | -1623 | -0.225 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 312 | -173 | 1.557 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 86 | -36 | 1.414 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.525 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2980 | 2709 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.551 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.253 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 640 | -806 | 2.258 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 747 | -697 | 1.932 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1437 | 711 | 0.505 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1442 | 812 | 0.437 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2988 | 2737 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2998 | 2796 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.962 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 748 | -2262 | 4.022 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 958 | -301 | 1.314 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3046 | 2283 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3069 | 2946 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.645 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 665 | -199 | 1.300 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -133 | -747 | -4.608 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 177 | -297 | 2.678 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -144 | -537 | -2.723 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.761 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 71 | -73 | 2.015 | |
C4H4Se | selenophene | 9 | A2 | 915 | 704 | -211 | 1.299 | |
C4H4Se | selenophene | 11 | A2 | 535 | 353 | -182 | 1.514 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 280 | -259 | 1.926 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 455 | -123 | 1.271 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 307 | -175 | 1.572 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 180 | -51 | 1.286 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.381 | |
C3H6O | Oxetane | 18 | B1 | 90 | -37 | -126 | -2.450 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -163 | -224 | -0.374 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 353 | -179 | 1.505 | |
C6H4Cl2 | 1,3-dichlorobenzene | 14 | A2 | 212 | 162 | -50 | 1.305 | |
C6H4Cl2 | 1,3-dichlorobenzene | 15 | B1 | 964 | 745 | -219 | 1.294 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 266 | -406 | 2.526 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 146 | -287 | 2.963 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -1304 | -1479 | -0.134 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2420 | 4.676 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 218 | -108 | 1.493 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 172 | -87 | 1.504 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2605 | 421 | 0.838 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 748 | -248 | 1.332 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 132 | -52 | 1.392 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 140 | -310 | 3.205 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 749 | -223 | 1.297 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 189 | -148 | 1.783 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 121 | -55 | 1.450 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.275 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 288 | -168 | 1.584 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 80 | -91 | 2.139 | |
CN | Cyano radical | 1 | Σ | 2042 | 2536 | 494 | 0.805 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2264 | 423 | 0.813 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 709 | 337 | 0.524 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 441 | -165 | 1.374 |
CNN | Diazocarbene | 3 | Π | 396 | 300 | -96 | 1.319 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 415 | 181 | 0.564 |
HCCN | cyanomethylene | 5 | Π | 129 | -515 | -644 | -0.250 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 698 | -187 | 1.267 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 115 | -97 | 1.851 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 118 | -222 | 2.887 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -175 | -577 | -2.296 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3065 | 1274 | 0.584 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2916 | 1066 | 0.634 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 129 | -36 | 1.280 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 648 | -384 | 1.592 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1032 | 385 | 0.627 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 494 | -413 | 1.836 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 958 | 466 | 0.513 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.524 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1211 | 381 | 0.685 | |
O3 | Ozone | 3 | B2 | 1042 | 1605 | 563 | 0.649 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2798 | 922 | 0.671 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1785 | 467 | 0.738 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 592 | -158 | 1.267 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 5757 | 4139 | 0.281 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 57 | -25 | 1.432 |
C3O | Tricarbon monoxide | 5 | Π | 109 | -131 | -240 | -0.833 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.685 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1974 | 972 | 0.507 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 84 | -27 | 1.323 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -211 | -407 | -0.932 | |
C3 | carbon trimer | 3 | Πu | 63 | -185 | -249 | -0.342 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 43 | -280 | 7.561 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2847 | 1627 | 0.429 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 517 | -153 | 1.297 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.282 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 375 | -292 | 1.778 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.449 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.498 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.656 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 210 | -117 | 1.557 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 594 | 354 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 783 | -253 | 1.323 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1069 | -340 | 1.318 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 305 | -154 | 1.506 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.647 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.672 | |
F3- | trifluoride anion | 2 | Σu | 550 | 196 | -354 | 2.811 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.484 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 11 | -37 | 4.404 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2238 | 617 | 0.724 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 712 | -196 | 1.275 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 500 | -1027 | 3.056 | |
ONNO | NO dimer | 2 | A1 | 239 | 344 | 105 | 0.696 | |
ONNO | NO dimer | 3 | A1 | 135 | 308 | 173 | 0.437 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 197 | 80 | 0.594 |
ONNO | NO dimer | 6 | B2 | 429 | 702 | 273 | 0.612 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 728 | -282 | 1.387 |