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
B3PW91/cc-pVDZ
Calculated values were scaled by 0.965.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.303 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.394 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 100 | -26 | 1.257 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.335 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 322 | 122 | 0.621 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 3 | -74 | 23.835 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.318 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -466 | -550 | -0.180 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 94 | -194 | 3.062 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.485 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 48 | -20 | 1.412 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 209 | -67 | 1.320 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 39 | -71 | 2.809 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.519 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.402 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3013 | 2742 | 0.090 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 186 | -2774 | 15.957 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 239 | -2721 | 12.361 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 624 | -822 | 2.317 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 718 | -726 | 2.010 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1405 | 679 | 0.517 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1414 | 784 | 0.446 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2997 | 2746 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3008 | 2806 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.054 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 738 | -2272 | 4.077 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 926 | -333 | 1.359 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3061 | 2298 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3086 | 2963 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.690 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.460 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 175 | 116 | 0.336 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 104 | -26 | 1.248 |
CHSNH2 | thioformamide | 12 | A" | 393 | 306 | -87 | 1.284 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 25 | -35 | 2.378 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 148 | -106 | 1.713 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.323 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 619 | 211 | 0.660 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.452 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1020 | -371 | 1.364 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.683 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3460 | 860 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.246 | |
C3H6O | Oxetane | 18 | B1 | 90 | 60 | -30 | 1.496 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2422 | 4.685 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 126 | -60 | 1.471 |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.352 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -113 | -563 | -3.965 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 255 | -95 | 1.375 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.265 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 133 | -37 | 1.280 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 449 | -157 | 1.351 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.551 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 867 | -269 | 1.310 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 151 | -113 | 1.748 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.620 |
HCCN | cyanomethylene | 5 | Π | 129 | -249 | -378 | -0.518 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.272 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -72 | -474 | -5.608 | |
HClO4 | perchloric acid | 12 | A" | 191 | 146 | -45 | 1.308 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 696 | -1095 | 2.572 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 633 | -399 | 1.631 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1023 | 376 | 0.632 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 476 | -431 | 1.905 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 878 | 386 | 0.560 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.679 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.253 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 322 | -96 | 1.297 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 148 | 85 | 0.427 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 310 | -78 | 1.251 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 162 | 53 | 0.672 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 86 | -110 | 2.279 | |
C3 | carbon trimer | 3 | Πu | 63 | 122 | 59 | 0.519 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 579 | 298 | 0.486 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 335 | -624 | 2.864 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1548 | -635 | 1.410 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2142 | 541 | 0.747 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 328 | -86 | 1.263 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 133 | -69 | 1.516 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 636 | -191 | 1.299 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 556 | -229 | 1.411 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.809 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.674 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.351 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.300 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1009 | -400 | 1.396 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 476 | 168 | 0.647 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.712 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.675 | |
H2OH2O | water dimer | 11 | A" | 108 | 178 | 70 | 0.606 | |
H2OH2O | water dimer | 12 | A" | 88 | 63 | -25 | 1.407 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 230 | -145 | 1.633 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 83 | 36 | 0.574 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 345 | -144 | 1.416 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2239 | 618 | 0.724 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 326 | -164 | 1.502 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 495 | -1032 | 3.083 | |
ONNO | NO dimer | 1 | A1 | 1868 | 405 | -1463 | 4.609 | |
ONNO | NO dimer | 5 | B2 | 1789 | 711 | -1078 | 2.517 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 208 | -62 | 1.296 |