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/aug-cc-pVTZ
Calculated values were scaled by 0.9847.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.632 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.284 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 95 | -42 | 1.436 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.245 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 152 | -107 | 1.707 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 43 | -50 | 2.170 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.312 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -603 | -687 | -0.140 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 213 | -76 | 1.358 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 122 | -50 | 1.414 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 119 | -47 | 1.392 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 220 | -56 | 1.254 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.262 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 86 | -20 | 1.235 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -66 | -153 | -1.319 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -42 | -152 | -2.629 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.261 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.285 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -23 | 1.273 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 104 | -29 | 1.279 |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 210 | -67 | 1.322 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.760 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 40 | 13 | 0.682 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 170 | 111 | 0.348 | |
C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.295 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 322 | -71 | 1.220 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 155 | -38 | 1.246 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.802 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 131 | -123 | 1.940 |
C2H2N2O | Furazan | 15 | B2 | 888 | 729 | -159 | 1.219 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 152 | -102 | 1.673 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 491 | -123 | 1.250 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 33 | -15 | 1.458 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 118 | -122 | 2.035 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 973 | -418 | 1.429 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 311 | 108 | 0.653 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.269 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.238 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 647 | -168 | 1.260 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 609 | -136 | 1.224 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 55 | -107 | 2.972 | |
C3H6O | Oxetane | 18 | B1 | 90 | -12 | -102 | -7.453 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 972 | -256 | 1.264 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -199 | -423 | -1.124 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 195 | -53 | 1.273 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2430 | 4.748 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.468 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.339 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.339 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.222 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 94 | -237 | 3.515 |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 494 | -133 | 1.269 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 150 | -36 | 1.240 |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 205 | -65 | 1.318 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 92 | -23 | 1.256 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 69 | -19 | 1.270 | |
C3H7N | Cyclopropylamine | 12 | A' | 989 | 806 | -183 | 1.227 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 229 | -221 | 1.967 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -94 | -394 | -3.208 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 552 | -195 | 1.352 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 123 | -47 | 1.381 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 140 | -34 | 1.247 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.575 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 870 | -266 | 1.306 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 141 | -123 | 1.866 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 94 | -264 | 3.802 |
HCCN | cyanomethylene | 5 | Π | 129 | -258 | -387 | -0.500 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.323 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 150 | -252 | 2.673 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 179 | -54 | 1.301 | |
HClO4 | perchloric acid | 12 | A" | 191 | 150 | -41 | 1.274 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1091 | -700 | 1.641 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 260 | -68 | 1.261 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 553 | -133 | 1.240 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 314 | -73 | 1.234 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 370 | -91 | 1.245 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 499 | -143 | 1.286 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.251 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.253 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 804 | -300 | 1.373 | |
S8 | Octasulfur | 3 | B1 | 411 | 305 | -106 | 1.349 | |
S8 | Octasulfur | 10 | E3 | 437 | 350 | -87 | 1.250 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 185 | -80 | 1.429 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 123 | 60 | 0.513 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 311 | -76 | 1.244 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 1330 | -497 | 1.374 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 153 | -43 | 1.284 | |
C3 | carbon trimer | 3 | Πu | 63 | 44 | -19 | 1.430 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 529 | -124 | 1.234 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 559 | 278 | 0.503 | |
HSSSH | trisulfane | 5 | A' | 240 | 193 | -47 | 1.241 | |
ScF | Scandium monofluoride | 1 | Σ | 728 | 553 | -175 | 1.316 | |
Br3- | tribromide anion | 2 | Σu | 214 | 173 | -41 | 1.240 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 216 | -57 | 1.263 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 602 | -207 | 1.343 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 252 | -75 | 1.297 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 474 | -126 | 1.266 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1035 | -374 | 1.362 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 454 | 146 | 0.679 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.745 | |
H2OH2O | water dimer | 8 | A' | 103 | 147 | 44 | 0.700 | |
F3- | trifluoride anion | 1 | Σg | 461 | 375 | -86 | 1.228 | |
F3- | trifluoride anion | 2 | Σu | 550 | 430 | -120 | 1.279 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 248 | -127 | 1.513 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 96 | 49 | 0.497 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 455 | -109 | 1.239 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 338 | -107 | 1.318 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 568 | 253 | 0.555 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 350 | -139 | 1.396 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2962 | 754 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2178 | 557 | 0.744 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.452 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -293 | 1.587 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 72 | -28 | 1.379 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 336 | -82 | 1.245 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 154 | -58 | 1.373 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 282 | -138 | 1.489 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 413 | -101 | 1.244 |