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
QCISD/3-21G*
Calculated values were scaled by 0.9611.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 363 | 163 | 0.551 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -347 | -432 | -0.242 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 471 | -233 | 1.494 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.547 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 717 | -179 | 1.250 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 577 | -161 | 1.279 | |
HNCO | Isocyanic acid | 4 | A' | 777 | 594 | -183 | 1.308 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.293 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.364 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 101 | -35 | 1.352 |
C10H8 | naphthalene | 27 | B2g | 770 | 609 | -161 | 1.264 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.489 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 799 | -562 | 1.703 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2904 | 1443 | 0.503 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2965 | 2001 | 0.325 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 190 | -2770 | 15.543 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 243 | -2717 | 12.168 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 636 | -810 | 2.275 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 703 | -741 | 2.053 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 977 | -307 | 1.314 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1493 | 767 | 0.486 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1498 | 868 | 0.421 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2984 | 2733 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2992 | 2790 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 108 | -2902 | 27.762 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 761 | -2249 | 3.955 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 964 | -295 | 1.305 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3038 | 2275 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3059 | 2936 | 0.040 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 299 | -78 | 1.261 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 89 | -99 | 2.108 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 66 | 39 | 0.408 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 161 | 102 | 0.366 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 188 | 61 | 0.674 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -11 | -71 | -5.290 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 115 | -139 | 2.201 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 697 | -228 | 1.328 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 411 | -472 | 2.148 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 72 | 24 | 0.670 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 97 | -143 | 2.487 |
C4H2 | Diacetylene | 7 | Πg | 482 | -636 | -1118 | -0.758 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 128 | -103 | 1.799 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 970 | -421 | 1.434 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3363 | 763 | 0.773 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.272 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 628 | -187 | 1.298 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 106 | -56 | 1.526 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 803 | -215 | 1.268 | |
C3H6O | Oxetane | 18 | B1 | 90 | 67 | -23 | 1.344 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 921 | -307 | 1.333 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 922 | -332 | 1.360 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 454 | 230 | 0.493 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -95 | -229 | -1.414 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 683 | -2396 | 4.508 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 295 | 158 | 0.465 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.306 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.306 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.277 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 226 | -69 | 1.303 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 80 | -28 | 1.351 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 793 | -203 | 1.256 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 175 | -275 | 2.575 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 449 | 192 | 0.572 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.645 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.361 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.547 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 591 | -167 | 1.282 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 551 | -196 | 1.356 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 453 | -197 | 1.434 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -125 | 1.260 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 419 | 185 | 0.558 |
HCCN | cyanomethylene | 5 | Π | 129 | -299 | -428 | -0.431 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1311 | -488 | 1.373 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 297 | -247 | 1.830 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 259 | -71 | 1.274 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 463 | -152 | 1.328 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 185 | -284 | 2.534 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 511 | -178 | 1.348 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 68 | -334 | 5.910 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 229 | -594 | 3.591 | |
HClO4 | perchloric acid | 12 | A" | 191 | 28 | -163 | 6.884 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 391 | -1400 | 4.580 | |
HNO3 | Nitric acid | 4 | A' | 1325 | 1055 | -270 | 1.256 | |
HNO3 | Nitric acid | 7 | A' | 579 | 462 | -117 | 1.254 | |
HNO3 | Nitric acid | 8 | A" | 762 | 609 | -153 | 1.252 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 121 | -250 | 3.073 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1210 | -663 | 1.548 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1350 | -350 | 1.259 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 921 | -230 | 1.249 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 488 | -362 | 1.741 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 847 | -363 | 1.428 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 135 | -67 | 1.493 |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 507 | -525 | 2.035 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 380 | -527 | 2.388 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 870 | 378 | 0.566 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 333 | 126 | 0.622 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 259 | -83 | 1.321 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1330 | -514 | 1.387 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 119 | 47 | 0.606 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 933 | -352 | 1.377 | |
N2O | Nitrous oxide | 3 | Π | 589 | 439 | -150 | 1.340 | |
O3 | Ozone | 2 | A1 | 705 | 487 | -218 | 1.449 | |
O3 | Ozone | 3 | B2 | 1042 | -1196 | -2238 | -0.871 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 550 | -240 | 1.435 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 291 | -127 | 1.436 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 644 | -302 | 1.469 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 358 | -90 | 1.252 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 849 | -261 | 1.308 | |
NO- | nitric oxide anion | 1 | Σ | 1347 | 1002 | -345 | 1.345 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1437 | -439 | 1.306 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 978 | -340 | 1.348 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 657 | -961 | 2.464 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1083 | -313 | 1.289 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1673 | -689 | 1.412 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 463 | -176 | 1.379 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 633 | -471 | 1.745 | |
NHF2 | difluoramine | 4 | A' | 500 | 398 | -102 | 1.257 | |
N2O4 | Dinitrogen tetroxide | 1 | Ag | 1383 | 1076 | -307 | 1.285 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 994 | -267 | 1.268 | |
N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1272 | -484 | 1.381 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 211 | -54 | 1.258 | |
N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1274 | -444 | 1.348 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 53 | -59 | 2.115 | |
C3 | carbon trimer | 3 | Πu | 63 | -176 | -239 | -0.361 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 794 | -533 | 1.671 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -422 | -745 | -0.765 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -27 | -187 | -5.935 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 605 | -212 | 1.351 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 542 | 188 | 0.653 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1283 | -516 | 1.403 | |
NH2- | amino anion | 1 | A1 | 3122 | 2478 | -644 | 1.260 | |
NH2- | amino anion | 3 | B2 | 3190 | 2513 | -677 | 1.270 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 350 | -99 | 1.283 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1601 | -582 | 1.364 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2214 | 613 | 0.723 | |
HOClO | Chlorous acid | 3 | A | 978 | 729 | -249 | 1.342 | |
HOClO | Chlorous acid | 4 | A | 592 | 428 | -163 | 1.382 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 272 | -682 | 3.505 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1181 | -320 | 1.271 | |
ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1262 | -474 | 1.376 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 97 | -27 | 1.275 |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 665 | -177 | 1.266 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 642 | -198 | 1.309 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.424 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 252 | -307 | 2.217 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 422 | -240 | 1.567 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 261 | -66 | 1.254 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 271 | 139 | 0.486 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 619 | 379 | 0.388 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.350 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 437 | -163 | 1.372 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1091 | -318 | 1.291 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 335 | -123 | 1.367 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 471 | 163 | 0.653 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.656 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 522 | -134 | 1.256 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 613 | -177 | 1.289 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 121 | -37 | 1.306 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 210 | -165 | 1.785 | |
H2NN | Isodiazene | 3 | A1 | 1574 | 1259 | -315 | 1.250 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 30 | -18 | 1.601 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 368 | -172 | 1.467 | |
C5H6 | Propellane | 9 | A2" | 615 | 475 | -140 | 1.296 | |
BrONO2 | Bromine nitrate | 1 | A' | 1714 | 1252 | -462 | 1.369 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 579 | -149 | 1.258 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 605 | 290 | 0.521 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 227 | -262 | 2.154 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2951 | 743 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2141 | 520 | 0.757 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1133 | -395 | 1.348 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 456 | -336 | 1.736 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1336 | -532 | 1.398 | |
ONNO | NO dimer | 2 | A1 | 239 | 433 | 194 | 0.553 | |
ONNO | NO dimer | 3 | A1 | 135 | 302 | 168 | 0.445 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 195 | 78 | 0.599 |
ONNO | NO dimer | 5 | B2 | 1789 | 1244 | -545 | 1.438 | |
ONNO | NO dimer | 6 | B2 | 429 | 641 | 212 | 0.670 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1263 | -522 | 1.414 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 482 | 266 | 0.449 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 248 | -222 | 1.895 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 143 | 43 | 0.699 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1314 | -401 | 1.305 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 738 | -749 | 2.016 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1322 | -402 | 1.304 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1331 | -409 | 1.307 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 103 | -37 | 1.364 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1275 | -422 | 1.331 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 575 | 195 | 0.661 |