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
MP4=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9752.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 305 | 105 | 0.655 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 194 | -68 | 1.354 | |
C2H2 | Acetylene | 4 | Πg | 612 | 358 | -254 | 1.711 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 673 | -164 | 1.244 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3569 | 519 | 0.855 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2748 | 948 | 0.655 | |
CH3CCH | propyne | 10 | E | 328 | 244 | -84 | 1.346 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 85 | -204 | 3.401 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 138 | -34 | 1.248 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.510 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3029 | 2758 | 0.089 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 189 | -2771 | 15.661 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.228 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 633 | -813 | 2.286 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 721 | -723 | 2.002 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1425 | 699 | 0.510 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1433 | 803 | 0.440 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3020 | 2769 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3030 | 2828 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.258 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 735 | -2275 | 4.092 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 945 | -314 | 1.332 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3087 | 2324 | 0.247 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3109 | 2986 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.767 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 273 | -120 | 1.440 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -632 | -1114 | -0.763 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 491 | -139 | 1.282 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 124 | -107 | 1.865 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.417 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 682 | -1370 | 3.009 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 542 | -488 | 1.899 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 369 | -212 | 1.574 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 62 | -28 | 1.461 | |
C3H6O | Oxetane | 12 | A2 | 986 | 800 | -186 | 1.232 | |
C3H6O | Oxetane | 18 | B1 | 90 | -91 | -180 | -0.990 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 976 | -252 | 1.259 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -100 | -161 | -0.612 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -380 | -605 | -0.589 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.723 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 248 | -78 | 1.315 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2638 | 454 | 0.828 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 733 | -263 | 1.358 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 260 | -190 | 1.732 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 231 | -106 | 1.458 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 845 | -589 | 1.697 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 390 | 133 | 0.658 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.295 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 607 | -140 | 1.231 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1810 | 440 | 0.757 | |
CN | Cyano radical | 1 | Σ | 2042 | 2589 | 546 | 0.789 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 389 | -116 | 1.298 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2299 | 459 | 0.800 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 667 | 296 | 0.557 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 485 | -122 | 1.251 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.554 |
HCCN | cyanomethylene | 5 | Π | 129 | -474 | -603 | -0.272 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -165 | -567 | -2.443 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 909 | -243 | 1.267 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1086 | -276 | 1.254 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2408 | 617 | 0.744 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2994 | 1144 | 0.618 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 299 | -79 | 1.265 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 249 | -79 | 1.318 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 354 | -88 | 1.249 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1306 | 476 | 0.636 | |
O3 | Ozone | 3 | B2 | 1042 | 1486 | 444 | 0.701 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 335 | -83 | 1.248 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3517 | 1641 | 0.533 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1040 | -357 | 1.343 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 477 | -341 | 1.716 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 310 | -77 | 1.249 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 68 | -41 | 1.608 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 592 | -163 | 1.275 | |
NaO2 | Sodium superoxide | 1 | A1 | 1094 | 1506 | 412 | 0.726 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 999 | 666 | 0.333 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2253 | 1251 | 0.445 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 180 | 69 | 0.620 | |
ScO | Scandium monoxide | 1 | Σ | 957 | 748 | -209 | 1.279 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1447 | 414 | 0.714 | |
C3 | carbon trimer | 3 | Πu | 63 | -52 | -115 | -1.224 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1440 | 440 | 0.694 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -179 | -502 | -1.800 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 123 | -37 | 1.300 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 530 | 249 | 0.530 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1598 | -585 | 1.366 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2211 | 610 | 0.724 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 877 | 604 | 0.311 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.246 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 990 | -230 | 1.233 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 664 | -163 | 1.246 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 554 | -231 | 1.416 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.488 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.696 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 282 | -84 | 1.297 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 360 | -87 | 1.240 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.346 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.300 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1051 | -358 | 1.340 | |
GeO | Germanium monoxide | 1 | Σ | 977 | 639 | -338 | 1.528 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 449 | 141 | 0.686 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 268 | -224 | 1.837 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 716 | -197 | 1.275 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.679 | |
F3- | trifluoride anion | 1 | Σg | 461 | 308 | -153 | 1.497 | |
F3- | trifluoride anion | 2 | Σu | 550 | -1214 | -1764 | -0.453 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.489 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 681 | -377 | 1.554 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 31 | -17 | 1.550 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 538 | -156 | 1.289 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 370 | -112 | 1.301 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 226 | -93 | 1.413 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 162 | -62 | 1.382 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 396 | -103 | 1.260 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 284 | -128 | 1.451 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.389 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 424 | -140 | 1.329 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3009 | 801 | 0.734 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2058 | 437 | 0.787 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 509 | -283 | 1.557 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 307 | -88 | 1.287 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 40 | -340 | 9.397 |