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
HF/aug-cc-pVTZ
Calculated values were scaled by 0.9104.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.650 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 90 | -47 | 1.529 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 141 | -118 | 1.837 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 324 | 240 | 0.260 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 185 | -104 | 1.564 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 78 | -32 | 1.412 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.665 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 153 | 94 | 0.385 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 878 | -2653 | 4.020 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 997 | -2152 | 3.158 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 1042 | -2086 | 3.003 | |
C4H5N | Pyrrole | 7 | A1 | 1075 | 3085 | 2011 | 0.348 | |
C4H5N | Pyrrole | 8 | A1 | 1017 | 3106 | 2089 | 0.327 | |
C4H5N | Pyrrole | 9 | A1 | 882 | 3563 | 2682 | 0.247 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 615 | -249 | 1.405 | |
C4H5N | Pyrrole | 12 | A2 | 614 | 918 | 304 | 0.669 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 472 | -354 | 1.750 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 896 | 421 | 0.530 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 859 | -2284 | 3.660 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 1048 | -2071 | 2.976 | |
C4H5N | Pyrrole | 19 | B2 | 1519 | 1124 | -395 | 1.351 | |
C4H5N | Pyrrole | 22 | B2 | 1134 | 1562 | 428 | 0.726 | |
C4H5N | Pyrrole | 23 | B2 | 1049 | 3075 | 2026 | 0.341 | |
C4H5N | Pyrrole | 24 | B2 | 866 | 3100 | 2235 | 0.279 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 43 | -17 | 1.383 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 139 | -115 | 1.829 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 370 | 116 | 0.686 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 616 | 208 | 0.662 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 131 | -109 | 1.827 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.394 | |
C6H4 | Benzyne | 24 | B2 | 472 | 294 | -178 | 1.604 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3479 | 879 | 0.747 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 50 | -112 | 3.246 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -75 | -136 | -0.810 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 552 | 327 | 0.406 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 703 | -2375 | 4.377 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 169 | -281 | 2.667 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.670 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 127 | -44 | 1.346 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 556 | 185 | 0.668 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 859 | 309 | 0.640 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 377 | -229 | 1.608 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 694 | 212 | 0.694 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 363 | 129 | 0.645 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 216 | -119 | 1.548 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 857 | -279 | 1.325 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 122 | -142 | 2.166 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 91 | -267 | 3.946 |
HCCN | cyanomethylene | 5 | Π | 129 | -383 | -512 | -0.337 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 341 | -128 | 1.374 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.657 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -304 | -706 | -1.323 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1046 | 416 | 0.603 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 519 | 159 | 0.693 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1040 | 426 | 0.590 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 413 | 148 | 0.641 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 60 | -22 | 1.370 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 386 | 145 | 0.625 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 324 | 119 | 0.633 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 630 | 216 | 0.657 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 109 | 46 | 0.578 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.683 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 572 | -183 | 1.319 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 1631 | 427 | 0.738 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 530 | -471 | 1.889 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -273 | -470 | -0.718 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 428 | -183 | 1.429 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 507 | -184 | 1.362 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1525 | -658 | 1.431 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2111 | 510 | 0.759 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 719 | -246 | 1.342 | |
Br3- | tribromide anion | 2 | Σu | 214 | 74 | -140 | 2.896 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 199 | -69 | 1.347 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3070 | 518 | 0.831 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1092 | -351 | 1.321 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 700 | 286 | 0.591 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 434 | 232 | 0.464 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 481 | -304 | 1.631 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 205 | -354 | 2.722 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.716 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -152 | -479 | -2.151 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 408 | -164 | 1.402 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 581 | 341 | 0.413 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 440 | -160 | 1.365 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1062 | -347 | 1.326 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 481 | 173 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 314 | -178 | 1.568 | |
F3- | trifluoride anion | 2 | Σu | 550 | -570 | -1120 | -0.964 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.459 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3275 | 471 | 0.856 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -45 | 19.508 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2947 | 739 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2335 | 714 | 0.694 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 350 | -140 | 1.401 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 546 | -362 | 1.662 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 545 | -207 | 1.381 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 432 | -360 | 1.834 | |
ONNO | NO dimer | 2 | A1 | 239 | 531 | 291 | 0.451 | |
ONNO | NO dimer | 3 | A1 | 135 | 387 | 253 | 0.347 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -59 | -176 | -1.992 |
ONNO | NO dimer | 6 | B2 | 429 | 886 | 456 | 0.485 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 702 | 296 | 0.578 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 689 | 309 | 0.551 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 702 | -308 | 1.439 |