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
B2PLYP=FULL/6-31+G**
Calculated values were scaled by 0.951.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.664 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -357 | -441 | -0.235 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 184 | -105 | 1.573 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.419 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 964 | 500 | 0.482 | |
C10H8 | naphthalene | 27 | B2g | 770 | 499 | -271 | 1.543 | |
C10H8 | naphthalene | 28 | B2g | 461 | 353 | -108 | 1.306 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 498 | -197 | 1.396 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 292 | -212 | 1.723 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 476 | -211 | 1.443 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.279 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.326 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.530 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.417 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2992 | 2721 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.739 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.169 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
C3H6O | Oxetane | 18 | B1 | 90 | -55 | -145 | -1.638 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 159 | 98 | 0.383 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -47 | -271 | -4.793 |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 530 | -142 | 1.268 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.602 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 439 | 144 | 0.673 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.335 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 266 | -184 | 1.692 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 227 | -110 | 1.488 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 376 | 120 | 0.681 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.294 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 592 | -155 | 1.262 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.335 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
HCCN | cyanomethylene | 5 | Π | 129 | -365 | -494 | -0.353 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 128 | -274 | 3.146 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1053 | -738 | 1.701 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 301 | 94 | 0.688 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.304 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 199 | -66 | 1.331 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 188 | 79 | 0.578 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 498 | 218 | 0.562 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 72 | -40 | 1.551 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -19 | -215 | -10.346 | |
C3 | carbon trimer | 3 | Πu | 63 | 160 | 96 | 0.397 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | -111 | -299 | -1.699 |
S3 | Sulfur trimer | 2 | A1 | 281 | 535 | 254 | 0.526 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1581 | -602 | 1.381 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2187 | 586 | 0.732 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 639 | -171 | 1.267 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 675 | 261 | 0.613 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 407 | 205 | 0.495 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.431 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.628 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 411 | -251 | 1.613 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.666 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.296 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1060 | -349 | 1.329 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 6200 | 5351 | 0.137 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 462 | 154 | 0.666 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.740 | |
H2OH2O | water dimer | 8 | A' | 103 | 164 | 61 | 0.629 | |
H2OH2O | water dimer | 11 | A" | 108 | 172 | 64 | 0.627 | |
H2OH2O | water dimer | 12 | A" | 88 | 138 | 50 | 0.638 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.398 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 355 | -134 | 1.379 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2977 | 769 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2136 | 515 | 0.759 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.459 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.545 | |
ONNO | NO dimer | 3 | A1 | 135 | 278 | 143 | 0.484 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 226 | 109 | 0.518 |
ONNO | NO dimer | 6 | B2 | 429 | 640 | 211 | 0.670 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 159 | 59 | 0.628 |