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
PBEPBE/6-31G*
Calculated values were scaled by 0.9857.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.635 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.288 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 107 | -30 | 1.280 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 155 | -104 | 1.675 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 61 | -32 | 1.528 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 341 | 141 | 0.586 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 260 | -66 | 1.252 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.264 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 306 | 92 | 0.699 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -581 | -666 | -0.145 |
C2H2 | Acetylene | 4 | Πg | 612 | 446 | -166 | 1.373 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 72 | -216 | 3.989 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.585 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 127 | -39 | 1.306 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 43 | -25 | 1.587 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 205 | -71 | 1.347 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.247 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.527 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.403 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3013 | 2742 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.646 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 174 | 115 | 0.338 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 294 | -99 | 1.338 | |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 414 | -94 | 1.228 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 235 | -54 | 1.227 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 15 | -45 | 4.072 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.818 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.234 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 271 | -64 | 1.237 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 113 | -141 | 2.253 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.351 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 466 | -253 | 1.543 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 589 | 181 | 0.692 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 497 | -117 | 1.235 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 911 | -200 | 1.220 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.438 |
C4H2 | Diacetylene | 8 | Πu | 630 | 504 | -126 | 1.250 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 311 | 108 | 0.652 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3455 | 855 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.289 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 775 | -209 | 1.269 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.372 | |
C3H6O | Oxetane | 18 | B1 | 90 | -6 | -95 | -15.851 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.493 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -231 | -455 | -0.970 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2423 | 4.693 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 255 | -71 | 1.279 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.295 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.228 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 142 | -44 | 1.312 |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -151 | -601 | -2.981 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 251 | -86 | 1.341 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 160 | -35 | 1.220 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 211 | -46 | 1.219 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.288 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.687 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.340 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 575 | -172 | 1.298 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 522 | -128 | 1.244 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 137 | -33 | 1.243 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 455 | -152 | 1.334 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 446 | 212 | 0.525 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 872 | -264 | 1.303 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 158 | -106 | 1.669 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 105 | -253 | 3.421 |
HCCN | cyanomethylene | 5 | Π | 129 | -307 | -436 | -0.420 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 297 | 107 | 0.640 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 273 | -87 | 1.320 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 107 | -295 | 3.743 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 202 | -131 | 1.652 | |
HClO4 | perchloric acid | 12 | A" | 191 | 149 | -42 | 1.279 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 320 | -85 | 1.267 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1132 | -659 | 1.582 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 158 | -36 | 1.229 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 133 | -32 | 1.242 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 306 | -72 | 1.234 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 171 | -57 | 1.336 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 346 | 139 | 0.599 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 196 | -46 | 1.235 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 317 | -73 | 1.232 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 340 | -75 | 1.220 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 259 | -69 | 1.268 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 356 | -86 | 1.243 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 551 | -135 | 1.245 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 513 | -129 | 1.252 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 322 | -96 | 1.300 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 852 | -251 | 1.295 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.411 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.449 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 440 | -114 | 1.258 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 430 | -95 | 1.220 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 296 | -91 | 1.309 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 178 | 69 | 0.614 | |
C3 | carbon trimer | 3 | Πu | 63 | 110 | 46 | 0.579 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.532 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1160 | 410 | 0.647 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 521 | -132 | 1.253 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 555 | 274 | 0.506 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1572 | -611 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2175 | 574 | 0.736 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 690 | -172 | 1.249 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.247 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 482 | -150 | 1.312 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 222 | -52 | 1.233 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1293 | -288 | 1.222 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.271 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 578 | -207 | 1.359 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 194 | -365 | 2.875 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.668 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.698 | |
B2H6 | Diborane | 14 | B2u | 369 | 295 | -74 | 1.250 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.349 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.260 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.763 | |
H2OH2O | water dimer | 6 | A' | 311 | 495 | 184 | 0.628 | |
H2OH2O | water dimer | 7 | A' | 143 | 251 | 108 | 0.570 | |
H2OH2O | water dimer | 11 | A" | 108 | 189 | 81 | 0.571 | |
H2OH2O | water dimer | 12 | A" | 88 | -133 | -221 | -0.660 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 226 | -149 | 1.659 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 103 | 55 | 0.466 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 171 | -53 | 1.307 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.396 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 299 | -190 | 1.637 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2980 | 772 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2187 | 566 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 324 | -166 | 1.513 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
ONNO | NO dimer | 2 | A1 | 239 | 383 | 144 | 0.625 | |
ONNO | NO dimer | 3 | A1 | 135 | 292 | 157 | 0.461 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 239 | 122 | 0.490 |
ONNO | NO dimer | 6 | B2 | 429 | 660 | 231 | 0.650 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 299 | -107 | 1.360 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 158 | -112 | 1.712 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -87 | -299 | -2.431 |