Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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/6-31+G**
Calculated values were scaled by 0.9524.
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 | -355 | -439 | -0.237 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 180 | -109 | 1.606 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.422 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 959 | 495 | 0.484 | |
C10H8 | naphthalene | 27 | B2g | 770 | 490 | -280 | 1.571 | |
C10H8 | naphthalene | 28 | B2g | 461 | 336 | -125 | 1.372 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 493 | -202 | 1.411 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 239 | -265 | 2.109 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 455 | -232 | 1.510 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.282 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.318 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2996 | 2725 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.735 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 151 | 92 | 0.390 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.222 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 979 | -412 | 1.421 | |
C3H6O | Oxetane | 18 | B1 | 90 | -56 | -146 | -1.606 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 154 | 93 | 0.397 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -111 | -335 | -2.019 |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 519 | -153 | 1.294 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.609 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 436 | 141 | 0.676 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.336 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 264 | -186 | 1.706 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 223 | -59 | 1.266 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 212 | -125 | 1.592 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.291 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.316 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.555 |
HCCN | cyanomethylene | 5 | Π | 129 | -379 | -508 | -0.340 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 296 | 106 | 0.642 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 122 | -280 | 3.299 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1054 | -737 | 1.700 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 299 | 92 | 0.693 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 321 | -97 | 1.304 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 182 | 73 | 0.598 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 501 | 221 | 0.559 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 83 | -29 | 1.347 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -47 | -243 | -4.196 | |
C3 | carbon trimer | 3 | Πu | 63 | 154 | 90 | 0.413 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 536 | 255 | 0.525 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1580 | -603 | 1.381 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2187 | 586 | 0.732 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 671 | 257 | 0.617 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 405 | 204 | 0.497 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.431 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.636 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 411 | -251 | 1.610 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.666 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.297 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1062 | -347 | 1.327 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 8369 | 7521 | 0.101 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.665 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.737 | |
H2OH2O | water dimer | 8 | A' | 103 | 162 | 59 | 0.635 | |
H2OH2O | water dimer | 11 | A" | 108 | 171 | 63 | 0.632 | |
H2OH2O | water dimer | 12 | A" | 88 | 136 | 48 | 0.646 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.397 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 362 | -127 | 1.351 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2981 | 773 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2137 | 516 | 0.759 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.458 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.541 | |
ONNO | NO dimer | 3 | A1 | 135 | 278 | 143 | 0.484 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 225 | 108 | 0.519 |
ONNO | NO dimer | 6 | B2 | 429 | 641 | 211 | 0.670 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 156 | 56 | 0.640 |