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
B97D3/6-31G*
Calculated values were scaled by 0.9804.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.640 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.287 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 94 | -43 | 1.458 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 102 | -24 | 1.238 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 202 | -57 | 1.284 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 55 | -38 | 1.685 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 342 | 142 | 0.585 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 263 | -63 | 1.238 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.269 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 307 | 93 | 0.696 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -547 | -631 | -0.154 |
C2H2 | Acetylene | 4 | Πg | 612 | 446 | -166 | 1.372 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -57 | -346 | -5.075 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 115 | -57 | 1.491 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 125 | -41 | 1.331 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 50 | -18 | 1.368 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.291 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.357 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -56 | -143 | -1.560 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -19 | -129 | -5.923 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.274 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.731 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 165 | 106 | 0.357 | |
C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.264 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.228 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 268 | -125 | 1.467 | |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 410 | -98 | 1.238 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 8 | -52 | 7.253 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.884 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.245 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 145 | -109 | 1.750 | |
CH2NN | diazomethane | 6 | B1 | 406 | 331 | -75 | 1.227 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 61 | -14 | 1.225 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 473 | -246 | 1.520 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 606 | 198 | 0.673 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 494 | -120 | 1.242 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 111 | -129 | 2.159 |
C4H2 | Diacetylene | 8 | Πu | 630 | 506 | -124 | 1.245 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1001 | -390 | 1.390 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 68 | -22 | 1.318 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 313 | 110 | 0.649 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.286 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 777 | -207 | 1.266 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 58 | -104 | 2.793 | |
C3H6O | Oxetane | 18 | B1 | 90 | 36 | -54 | 2.511 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 992 | -236 | 1.238 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 119 | 58 | 0.513 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -237 | -461 | -0.945 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 653 | -2425 | 4.712 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.346 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.346 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 584 | -137 | 1.236 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 94 | -237 | 3.504 |
HCCCl | Chloroacetylene | 5 | Π | 326 | 250 | -76 | 1.306 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 744 | -252 | 1.338 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | -94 | -364 | -2.885 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 92 | -23 | 1.249 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 71 | -17 | 1.242 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -227 | -677 | -1.985 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 245 | -92 | 1.375 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -268 | -568 | -1.119 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 562 | -185 | 1.329 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 525 | -125 | 1.239 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1058 | 686 | 0.351 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.267 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 446 | -161 | 1.360 |
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 | 148 | -116 | 1.779 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.686 |
HCCN | cyanomethylene | 5 | Π | 129 | -315 | -444 | -0.410 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 266 | -94 | 1.356 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -143 | -545 | -2.815 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 457 | -121 | 1.264 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 193 | -140 | 1.726 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 171 | -62 | 1.362 | |
HClO4 | perchloric acid | 7 | A' | 548 | 445 | -103 | 1.230 | |
HClO4 | perchloric acid | 12 | A" | 191 | 151 | -40 | 1.264 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 321 | -84 | 1.262 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1091 | -700 | 1.642 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 156 | -38 | 1.242 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 131 | -34 | 1.261 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 307 | -71 | 1.231 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 176 | -52 | 1.293 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 342 | 135 | 0.605 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 194 | -48 | 1.246 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 318 | -72 | 1.225 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 300 | -69 | 1.229 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 254 | -74 | 1.293 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 353 | -89 | 1.251 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 522 | -164 | 1.315 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 328 | -80 | 1.244 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 312 | -76 | 1.243 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 312 | -75 | 1.242 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 370 | -96 | 1.260 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 355 | -106 | 1.297 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 477 | -165 | 1.345 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.257 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 318 | -100 | 1.315 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 813 | -290 | 1.357 | |
S8 | Octasulfur | 3 | B1 | 411 | 275 | -136 | 1.495 | |
S8 | Octasulfur | 10 | E3 | 437 | 329 | -108 | 1.328 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 180 | -85 | 1.476 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.470 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 440 | -114 | 1.258 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 298 | -89 | 1.297 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 174 | 65 | 0.625 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 1316 | -512 | 1.389 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 148 | -49 | 1.331 | |
C3 | carbon trimer | 3 | Πu | 63 | 120 | 57 | 0.528 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 39 | -314 | 9.078 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1171 | 421 | 0.640 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 505 | -148 | 1.292 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 324 | -94 | 1.290 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 541 | 260 | 0.519 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1567 | -616 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2168 | 567 | 0.738 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 324 | -79 | 1.244 | |
HSSSH | trisulfane | 5 | A' | 240 | 192 | -48 | 1.250 | |
ScF | Scandium monofluoride | 1 | Σ | 728 | 581 | -147 | 1.253 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 480 | -152 | 1.318 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -56 | 1.256 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1268 | -313 | 1.247 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 660 | -149 | 1.226 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 365 | -82 | 1.226 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 477 | -123 | 1.259 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1059 | -350 | 1.331 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 452 | 144 | 0.681 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 277 | -215 | 1.779 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 505 | -124 | 1.246 | |
H2OH2O | water dimer | 6 | A' | 311 | 477 | 166 | 0.652 | |
H2OH2O | water dimer | 7 | A' | 143 | 225 | 82 | 0.637 | |
H2OH2O | water dimer | 11 | A" | 108 | 184 | 76 | 0.586 | |
H2OH2O | water dimer | 12 | A" | 88 | -102 | -190 | -0.860 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 234 | -141 | 1.603 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 96 | 48 | 0.501 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 385 | -155 | 1.403 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 353 | -97 | 1.275 | |
HNB | hydrogen nitrogen boron | 2 | Σ | 1830 | 1106 | -724 | 1.654 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | -609 | -1041 | -0.710 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 590 | 275 | 0.534 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 331 | -158 | 1.478 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2184 | 563 | 0.742 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 330 | -160 | 1.483 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.588 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 308 | -69 | 1.225 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -70 | -282 | -3.029 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 310 | -110 | 1.353 |