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
MP3=FULL/6-31+G**
Calculated values were scaled by 0.9316.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.298 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 80 | -57 | 1.708 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 22 | -55 | 3.577 |
C6H6 | Benzene | 8 | B2g | 703 | 351 | -352 | 2.002 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 308 | 94 | 0.696 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 123 | 38 | 0.686 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3495 | 445 | 0.873 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2700 | 900 | 0.667 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -155 | -444 | -1.862 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.316 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 124 | -42 | 1.337 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -36 | -123 | -2.416 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 60 | -50 | 1.843 |
C9H8 | Indene | 40 | A" | 690 | 467 | -223 | 1.478 | |
C9H8 | Indene | 41 | A" | 549 | 412 | -137 | 1.332 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 416 | -272 | 1.654 | |
C6H4Cl2 | 1,4-dichlorobenzene | 3 | Ag | 1169 | 3089 | 1920 | 0.378 | |
C6H4Cl2 | 1,4-dichlorobenzene | 4 | Ag | 1096 | 1578 | 482 | 0.694 | |
C6H4Cl2 | 1,4-dichlorobenzene | 5 | Ag | 747 | 1151 | 404 | 0.649 | |
C6H4Cl2 | 1,4-dichlorobenzene | 6 | Ag | 328 | 728 | 400 | 0.451 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 874 | 469 | 0.463 | |
C6H4Cl2 | 1,4-dichlorobenzene | 11 | B1u | 1477 | 3075 | 1598 | 0.480 | |
C6H4Cl2 | 1,4-dichlorobenzene | 14 | B1u | 550 | 974 | 424 | 0.565 | |
C6H4Cl2 | 1,4-dichlorobenzene | 19 | B2u | 1394 | 3088 | 1694 | 0.451 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.316 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 577 | -217 | 1.375 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 104 | -137 | 2.318 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 77 | -31 | 1.404 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.545 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2988 | 2717 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -84 | 1.808 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.515 |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 414 | -270 | 1.653 | |
C6H5Cl | chlorobenzene | 19 | B1 | 467 | 267 | -200 | 1.749 | |
C5H12 | Pentane | 23 | A2 | 131 | 98 | -33 | 1.343 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 251 | -142 | 1.566 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.734 | |
C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 323 | -189 | 1.587 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 161 | -93 | 1.577 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 612 | 204 | 0.666 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 110 | -130 | 2.179 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 999 | -392 | 1.392 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 479 | -206 | 1.430 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 763 | -221 | 1.290 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 612 | -203 | 1.331 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 568 | -177 | 1.312 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 149 | -166 | 2.114 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | -75 | -237 | -2.168 | |
C3H6O | Oxetane | 18 | B1 | 90 | -71 | -160 | -1.271 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 145 | 84 | 0.422 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 465 | -227 | 1.489 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 670 | -2409 | 4.598 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.484 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 92 | -239 | 3.616 |
HCCBr | bromoacetylene | 5 | Π | 295 | 436 | 141 | 0.677 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 184 | -75 | 1.405 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 90 | -27 | 1.294 |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 74 | -34 | 1.463 | |
C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 288 | -115 | 1.401 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 417 | 147 | 0.648 | |
C6H10 | 2-Hexyne | 38 | A" | 392 | 273 | -119 | 1.434 | |
C6H8 | (E)-hexa-1,3,5-triene | 24 | Bg | 217 | 136 | -81 | 1.599 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 271 | -179 | 1.662 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 212 | -125 | 1.593 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 508 | 252 | 0.505 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 476 | 176 | 0.630 |
CN | Cyano radical | 1 | Σ | 2042 | 2493 | 451 | 0.819 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 720 | 348 | 0.516 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 793 | 244 | 0.693 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 447 | -159 | 1.356 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.569 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 852 | -284 | 1.333 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | -83 | -347 | -3.171 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 71 | -287 | 5.059 |
HCCN | cyanomethylene | 5 | Π | 129 | -462 | -591 | -0.279 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 162 | -50 | 1.310 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 252 | -88 | 1.351 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 250 | -110 | 1.439 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -93 | -495 | -4.317 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 194 | -139 | 1.720 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 171 | -62 | 1.359 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3334 | 1543 | 0.537 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2830 | 980 | 0.654 | |
O3 | Ozone | 3 | B2 | 1042 | 1655 | 613 | 0.630 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2867 | 991 | 0.654 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4570 | 2952 | 0.354 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 60 | -22 | 1.358 |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 119 | 56 | 0.529 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 421 | 141 | 0.666 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1807 | 805 | 0.554 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 7 | -104 | 15.045 | |
C3 | carbon trimer | 3 | Πu | 63 | -31 | -95 | -2.015 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 1969 | 743 | 0.623 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 807 | 501 | 0.379 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1584 | -599 | 1.379 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2191 | 590 | 0.731 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 1893 | 673 | 0.645 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 699 | -267 | 1.382 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 998 | 585 | 0.414 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 461 | 259 | 0.437 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 552 | -233 | 1.421 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 224 | -335 | 2.493 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 414 | -248 | 1.598 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 355 | 119 | 0.665 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 227 | -100 | 1.442 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1068 | -341 | 1.320 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 346 | -113 | 1.326 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.646 | |
H2OH2O | water dimer | 8 | A' | 103 | 157 | 54 | 0.657 | |
H2OH2O | water dimer | 11 | A" | 108 | 162 | 54 | 0.668 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.676 | |
F3- | trifluoride anion | 2 | Σu | 550 | 281 | -269 | 1.958 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.448 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 28 | -20 | 1.723 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.396 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 593 | 278 | 0.532 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2980 | 772 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2245 | 624 | 0.722 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 493 | -300 | 1.608 | |
ONNO | NO dimer | 3 | A1 | 135 | 245 | 110 | 0.550 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 211 | 94 | 0.556 |
ClONO | chlorine nitrite | 4 | A' | 406 | 592 | 186 | 0.686 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 549 | 169 | 0.692 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 756 | -254 | 1.336 |