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
BLYP/6-31G(2df,p)
Calculated values were scaled by 0.9945.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.619 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.286 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 110 | -27 | 1.251 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 103 | -23 | 1.222 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 61 | -32 | 1.519 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 320 | 120 | 0.626 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.220 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 197 | -65 | 1.330 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -583 | -667 | -0.144 |
C2H2 | Acetylene | 4 | Πg | 612 | 442 | -170 | 1.384 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 86 | -203 | 3.363 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 109 | -63 | 1.585 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.272 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 51 | -17 | 1.323 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.315 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.212 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.240 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 75 | -16 | 1.210 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.537 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.423 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2939 | 1478 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3005 | 2734 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.672 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 64 | 37 | 0.422 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 174 | 115 | 0.339 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 93 | -37 | 1.397 |
CHSNH2 | thioformamide | 12 | A" | 393 | 312 | -81 | 1.259 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.790 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.227 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 123 | -131 | 2.062 |
C2H2N2O | Furazan | 15 | B2 | 888 | 728 | -160 | 1.219 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 153 | -40 | 1.261 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 151 | -103 | 1.684 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 58 | -17 | 1.283 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 484 | -235 | 1.484 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 598 | 190 | 0.682 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 496 | -118 | 1.237 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 918 | -193 | 1.211 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 99 | -141 | 2.424 |
C4H2 | Diacetylene | 8 | Πu | 630 | 516 | -114 | 1.221 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 993 | -398 | 1.400 | |
C6H4 | Benzyne | 24 | B2 | 472 | 367 | -105 | 1.286 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 300 | 97 | 0.677 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3472 | 872 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 793 | -191 | 1.241 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 664 | -151 | 1.227 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.406 | |
C3H6O | Oxetane | 12 | A2 | 986 | 809 | -177 | 1.219 | |
C3H6O | Oxetane | 18 | B1 | 90 | 64 | -26 | 1.407 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 971 | -257 | 1.264 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 90 | 29 | 0.681 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -294 | -518 | -0.762 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 205 | -43 | 1.212 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 91 | -43 | 1.474 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2416 | 4.645 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.278 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.226 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 132 | -54 | 1.405 |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 36 | -234 | 7.484 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -213 | -663 | -2.108 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 257 | -93 | 1.362 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.693 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 350 | -106 | 1.303 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 550 | -197 | 1.359 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 123 | -47 | 1.383 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 469 | -137 | 1.292 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 130 | -44 | 1.341 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.527 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 157 | -107 | 1.680 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.391 |
HCCN | cyanomethylene | 5 | Π | 129 | -241 | -370 | -0.536 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.660 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.257 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -101 | -503 | -3.996 | |
HClO4 | perchloric acid | 12 | A" | 191 | 133 | -58 | 1.438 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1134 | -657 | 1.580 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 157 | -37 | 1.233 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 106 | -86 | 1.813 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 300 | 93 | 0.690 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 95 | -25 | 1.261 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 251 | -77 | 1.308 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 354 | -88 | 1.248 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 536 | -150 | 1.279 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 178 | -40 | 1.222 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 505 | -137 | 1.272 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.281 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 318 | -100 | 1.314 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 815 | -289 | 1.354 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 171 | -94 | 1.547 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.450 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 307 | -80 | 1.260 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 415 | 135 | 0.675 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 160 | 48 | 0.697 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 154 | -42 | 1.273 | |
C3 | carbon trimer | 3 | Πu | 63 | 162 | 99 | 0.391 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 260 | -63 | 1.240 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1092 | 342 | 0.687 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 514 | -139 | 1.271 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 345 | -73 | 1.212 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 548 | 267 | 0.512 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.272 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 355 | -278 | 1.782 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 215 | -59 | 1.273 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1291 | -290 | 1.225 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 649 | -178 | 1.275 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 538 | -247 | 1.460 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 206 | -353 | 2.714 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 404 | -258 | 1.641 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.686 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 270 | -57 | 1.212 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 365 | -82 | 1.226 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.326 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 451 | -149 | 1.330 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1051 | -358 | 1.341 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 455 | 147 | 0.677 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 277 | -215 | 1.779 | |
H2OH2O | water dimer | 7 | A' | 143 | 213 | 70 | 0.673 | |
H2OH2O | water dimer | 8 | A' | 103 | 150 | 47 | 0.687 | |
H2OH2O | water dimer | 11 | A" | 108 | 173 | 65 | 0.626 | |
H2OH2O | water dimer | 12 | A" | 88 | -98 | -186 | -0.902 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 237 | -138 | 1.581 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 258 | -61 | 1.237 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 184 | -40 | 1.218 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 336 | -76 | 1.226 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 383 | -157 | 1.409 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 456 | -108 | 1.237 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 358 | -131 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2186 | 565 | 0.742 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.495 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 491 | -301 | 1.612 | |
ONNO | NO dimer | 2 | A1 | 239 | 378 | 139 | 0.633 | |
ONNO | NO dimer | 3 | A1 | 135 | 279 | 144 | 0.483 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 239 | 122 | 0.490 |
ONNO | NO dimer | 6 | B2 | 429 | 649 | 219 | 0.662 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 75 | -25 | 1.335 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 278 | -128 | 1.458 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 155 | -115 | 1.739 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 105 | -107 | 2.015 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1065 | -231 | 1.217 |