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/6-311G**
Calculated values were scaled by 0.9085.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.661 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 86 | -51 | 1.594 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 190 | -68 | 1.360 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.643 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 341 | 257 | 0.247 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 469 | -235 | 1.502 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 117 | -168 | 2.440 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 118 | -171 | 2.454 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 80 | -30 | 1.383 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.681 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.461 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 153 | 94 | 0.387 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 878 | -2653 | 4.024 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 997 | -2152 | 3.158 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 1044 | -2084 | 2.996 | |
C4H5N | Pyrrole | 7 | A1 | 1075 | 3075 | 2000 | 0.349 | |
C4H5N | Pyrrole | 8 | A1 | 1017 | 3097 | 2080 | 0.328 | |
C4H5N | Pyrrole | 9 | A1 | 882 | 3557 | 2675 | 0.248 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 615 | -249 | 1.406 | |
C4H5N | Pyrrole | 12 | A2 | 614 | 908 | 294 | 0.676 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 449 | -377 | 1.840 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 885 | 410 | 0.537 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 859 | -2285 | 3.661 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 1046 | -2073 | 2.982 | |
C4H5N | Pyrrole | 19 | B2 | 1519 | 1124 | -394 | 1.351 | |
C4H5N | Pyrrole | 22 | B2 | 1134 | 1565 | 430 | 0.725 | |
C4H5N | Pyrrole | 23 | B2 | 1049 | 3064 | 2015 | 0.342 | |
C4H5N | Pyrrole | 24 | B2 | 866 | 3091 | 2225 | 0.280 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 40 | -20 | 1.519 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 147 | -107 | 1.732 |
KCN | Potassium cyanide | 3 | A' | 139 | 103 | -36 | 1.353 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 373 | 119 | 0.681 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 619 | 211 | 0.659 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 120 | -120 | 2.000 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 999 | -392 | 1.392 | |
C6H4 | Benzyne | 24 | B2 | 472 | 295 | -177 | 1.598 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3478 | 878 | 0.748 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.201 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -37 | -98 | -1.637 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 554 | 330 | 0.405 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 702 | -2377 | 4.384 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.470 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 471 | 201 | 0.573 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -152 | -602 | -2.966 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 369 | -351 | 1.951 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 303 | -152 | 1.503 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.673 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 122 | -49 | 1.402 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 543 | 171 | 0.685 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 852 | 302 | 0.645 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 341 | -266 | 1.780 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 727 | 245 | 0.663 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 376 | 142 | 0.622 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 855 | -281 | 1.329 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 129 | -135 | 2.043 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 90 | -268 | 3.977 |
HCCN | cyanomethylene | 5 | Π | 129 | -363 | -492 | -0.355 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 238 | -231 | 1.968 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -320 | -722 | -1.257 | |
CuCl | Copper monochloride | 1 | Σ | 414 | 304 | -110 | 1.361 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 2304 | 431 | 0.813 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1035 | 405 | 0.608 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 517 | 157 | 0.696 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1025 | 411 | 0.599 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.009 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 34 | -86 | 3.489 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 278 | -109 | 1.392 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 572 | -218 | 1.382 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 421 | 156 | 0.629 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 403 | 162 | 0.598 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 336 | 131 | 0.611 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 624 | 210 | 0.663 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 115 | 52 | 0.547 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 408 | 128 | 0.687 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 816 | -388 | 1.475 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 497 | -504 | 2.014 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -298 | -494 | -0.659 | |
C3 | carbon trimer | 3 | Πu | 63 | 115 | 51 | 0.552 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 415 | -196 | 1.473 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 408 | -186 | 1.457 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 501 | -190 | 1.380 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1533 | -650 | 1.424 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2122 | 521 | 0.754 | |
HOClO | Chlorous acid | 3 | A | 978 | 741 | -238 | 1.321 | |
Br3- | tribromide anion | 2 | Σu | 214 | 91 | -123 | 2.360 | |
C2H4O4 | Formic acid dimer | 17 | Bu | 3084 | 3511 | 427 | 0.878 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 199 | -69 | 1.346 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 478 | -307 | 1.642 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 205 | -354 | 2.731 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 382 | -280 | 1.733 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -144 | -471 | -2.274 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 391 | -181 | 1.462 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 581 | 341 | 0.413 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.321 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 435 | -165 | 1.380 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1060 | -349 | 1.329 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 315 | -177 | 1.563 | |
F3- | trifluoride anion | 2 | Σu | 550 | -209 | -759 | -2.626 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -120 | 1.468 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3272 | 467 | 0.857 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 4 | -44 | 13.114 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.363 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 242 | -203 | 1.842 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 572 | 257 | 0.551 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2945 | 737 | 0.750 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2345 | 724 | 0.691 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 347 | -143 | 1.411 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 461 | -447 | 1.971 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 519 | -233 | 1.448 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 434 | -359 | 1.827 | |
ONNO | NO dimer | 2 | A1 | 239 | 506 | 267 | 0.473 | |
ONNO | NO dimer | 3 | A1 | 135 | 398 | 263 | 0.338 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 44 | -73 | 2.640 |
ONNO | NO dimer | 6 | B2 | 429 | 897 | 468 | 0.479 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 672 | 266 | 0.604 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 826 | -271 | 1.329 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 712 | 332 | 0.534 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 670 | -340 | 1.508 |