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
B97D3/3-21G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 638 | -138 | 1.217 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 387 | 187 | 0.516 |
CHCl3 | Chloroform | 5 | E | 774 | 1238 | 464 | 0.625 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 266 | -60 | 1.224 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 622 | -136 | 1.219 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 469 | -235 | 1.501 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 111 | -174 | 2.560 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 717 | -179 | 1.250 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 537 | -201 | 1.375 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.317 | |
CHBrCl2 | Methane, bromodichloro- | 8 | A" | 754 | 621 | -133 | 1.215 | |
CH3NO2 | Methane, nitro- | 5 | A' | 1380 | 1146 | -234 | 1.205 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 737 | -165 | 1.224 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.240 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 427 | -1015 | 3.376 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 826 | -535 | 1.647 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2992 | 1531 | 0.488 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3063 | 2099 | 0.315 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 193 | 66 | 0.657 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 7 | -53 | 9.156 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 652 | -236 | 1.361 | |
N2H4 | Hydrazine | 6 | A | 780 | 619 | -161 | 1.259 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 664 | -142 | 1.215 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 665 | -173 | 1.259 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 995 | -396 | 1.397 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1273 | 383 | 0.699 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 137 | -28 | 1.201 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 787 | 237 | 0.699 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 152 | 91 | 0.402 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 509 | 285 | 0.441 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 681 | -2398 | 4.524 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 639 | -149 | 1.234 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 616 | -131 | 1.212 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 621 | -147 | 1.236 | |
CCl3I | trichloroiodomethane | 4 | E | 755 | 620 | -135 | 1.219 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 230 | -65 | 1.281 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 782 | -214 | 1.273 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 141 | -309 | 3.191 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 382 | 125 | 0.672 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 633 | -131 | 1.207 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 619 | -134 | 1.217 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 353 | -94 | 1.267 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 513 | -234 | 1.457 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 751 | -168 | 1.224 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 485 | -122 | 1.251 |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1497 | -302 | 1.202 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 486 | -203 | 1.419 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 379 | -114 | 1.302 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 213 | -189 | 1.886 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 782 | -168 | 1.215 |
HNO3 | Nitric acid | 4 | A' | 1325 | 1102 | -223 | 1.203 | |
HNO3 | Nitric acid | 7 | A' | 579 | 470 | -109 | 1.232 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 78 | -293 | 4.737 |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 653 | -197 | 1.301 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 501 | -146 | 1.291 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 369 | -123 | 1.335 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 361 | 154 | 0.573 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1473 | -371 | 1.252 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 139 | 67 | 0.519 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 476 | -166 | 1.348 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 213 | -44 | 1.206 | |
O3 | Ozone | 2 | A1 | 705 | 545 | -160 | 1.293 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 619 | -171 | 1.277 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 320 | -98 | 1.305 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 765 | -181 | 1.237 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 921 | -189 | 1.206 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1542 | -334 | 1.217 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1064 | -254 | 1.239 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1263 | -355 | 1.281 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 808 | -296 | 1.367 | |
NHF2 | difluoramine | 4 | A' | 500 | 393 | -107 | 1.272 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1035 | -226 | 1.218 | |
N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1442 | -314 | 1.218 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 161 | -104 | 1.642 | |
N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1430 | -288 | 1.202 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 190 | 81 | 0.572 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 62 | -50 | 1.804 | |
C3 | carbon trimer | 3 | Πu | 63 | 100 | 36 | 0.637 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 162 | -161 | 1.988 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 107 | -53 | 1.490 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 568 | 287 | 0.495 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 158 | -58 | 1.368 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1615 | -568 | 1.352 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2234 | 633 | 0.717 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 717 | -145 | 1.203 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 442 | -513 | 2.160 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1918 | -1031 | 1.538 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2200 | -739 | 1.336 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 462 | 194 | 0.580 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1224 | -357 | 1.291 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 285 | 153 | 0.463 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 617 | 377 | 0.389 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 793 | -243 | 1.306 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1086 | -323 | 1.297 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 367 | -92 | 1.252 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 448 | 140 | 0.687 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 281 | -211 | 1.752 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 543 | -113 | 1.208 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 606 | -183 | 1.302 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 395 | -79 | 1.201 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 109 | -48 | 1.443 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.456 | |
C5H6 | Propellane | 9 | A2" | 615 | 487 | -128 | 1.263 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3017 | 809 | 0.732 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2174 | 553 | 0.746 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 324 | -166 | 1.513 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 467 | -326 | 1.698 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1516 | -353 | 1.233 | |
ONNO | NO dimer | 2 | A1 | 239 | 472 | 233 | 0.507 | |
ONNO | NO dimer | 3 | A1 | 135 | 273 | 139 | 0.492 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.528 |
ONNO | NO dimer | 5 | B2 | 1789 | 1387 | -402 | 1.290 | |
ONNO | NO dimer | 6 | B2 | 429 | 653 | 223 | 0.658 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1431 | -354 | 1.247 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 502 | 286 | 0.430 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 249 | -221 | 1.890 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 333 | -70 | 1.210 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 296 | -81 | 1.273 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 156 | 56 | 0.641 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1147 | -340 | 1.297 |