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
B97D3/TZVP
Calculated values were scaled by 0.9856.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.640 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.285 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 94 | -43 | 1.459 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.250 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 194 | -65 | 1.336 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 49 | -44 | 1.909 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 310 | 110 | 0.645 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.294 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -602 | -686 | -0.140 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 112 | -60 | 1.533 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 121 | -45 | 1.372 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 224 | -52 | 1.234 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 58 | -17 | 1.299 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 83 | -23 | 1.279 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -74 | -161 | -1.175 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -44 | -154 | -2.521 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.278 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 94 | -28 | 1.294 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 57 | -184 | 4.248 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 84 | -24 | 1.287 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 104 | -29 | 1.279 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.706 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.556 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.361 | |
C4H2O3 | Maleic Anhydride | 11 | A2 | 275 | 223 | -52 | 1.235 | |
C5H12 | Pentane | 23 | A2 | 131 | 100 | -31 | 1.305 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 152 | -41 | 1.269 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.085 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.221 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 134 | -120 | 1.890 |
C6H12N2 | Triethylenediamine | 23 | E' | 1301 | 1021 | -280 | 1.274 | |
C6H12N2 | Triethylenediamine | 24 | E' | 1061 | 853 | -208 | 1.244 | |
C6H12N2 | Triethylenediamine | 26 | E' | 834 | 414 | -420 | 2.014 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 703 | -185 | 1.263 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.234 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 149 | -105 | 1.701 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 473 | -246 | 1.521 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 140 | -65 | 1.463 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 492 | -122 | 1.247 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 32 | -16 | 1.484 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 114 | -126 | 2.098 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 972 | -419 | 1.431 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 552 | -133 | 1.241 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 313 | 110 | 0.648 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3479 | 879 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.253 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 787 | -197 | 1.250 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 648 | -167 | 1.257 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 608 | -137 | 1.225 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.187 | |
C3H6O | Oxetane | 18 | B1 | 90 | 65 | -25 | 1.389 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 969 | -259 | 1.268 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -170 | -394 | -1.317 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 543 | -149 | 1.275 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 203 | -45 | 1.225 | |
CD4 | methane-d4 | 1 | A1 | 2109 | 2937 | 828 | 0.718 | |
CD4 | methane-d4 | 2 | E | 1092 | 1515 | 423 | 0.721 | |
CD4 | methane-d4 | 3 | T2 | 2259 | 3047 | 788 | 0.741 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.731 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 294 | 157 | 0.465 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 77 | -25 | 1.319 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 77 | -25 | 1.319 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.221 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 95 | -236 | 3.492 |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 480 | -147 | 1.306 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 134 | -52 | 1.387 |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.341 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 154 | -116 | 1.751 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 93 | -22 | 1.242 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 70 | -18 | 1.252 | |
C3H7N | Cyclopropylamine | 12 | A' | 989 | 810 | -179 | 1.221 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 82 | -368 | 5.515 | |
CDCl3 | trichloromethane-d | 1 | A1 | 2266 | 3089 | 823 | 0.734 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 269 | -68 | 1.251 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 552 | -171 | 1.310 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 73 | -227 | 4.084 |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 228 | -50 | 1.219 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 560 | -187 | 1.335 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1007 | 635 | 0.369 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 135 | -35 | 1.258 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 422 | 188 | 0.555 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 870 | -266 | 1.305 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 144 | -120 | 1.828 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 95 | -263 | 3.758 |
HCCN | cyanomethylene | 5 | Π | 129 | -271 | -400 | -0.476 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 397 | -93 | 1.235 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.344 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 110 | -292 | 3.656 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 250 | -83 | 1.332 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 173 | -60 | 1.349 | |
HClO4 | perchloric acid | 7 | A' | 548 | 432 | -116 | 1.270 | |
HClO4 | perchloric acid | 8 | A' | 405 | 332 | -73 | 1.221 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 432 | -117 | 1.272 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 481 | -108 | 1.223 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 321 | -84 | 1.263 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1105 | -686 | 1.620 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 156 | -38 | 1.241 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 130 | -35 | 1.274 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 301 | -76 | 1.254 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 436 | -96 | 1.220 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 286 | -67 | 1.236 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 190 | -52 | 1.275 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.281 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.537 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 521 | -165 | 1.316 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 327 | -81 | 1.249 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 178 | -40 | 1.228 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 315 | -73 | 1.233 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 305 | -82 | 1.269 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 223 | -60 | 1.269 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 374 | -92 | 1.244 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 360 | -101 | 1.282 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 487 | -155 | 1.318 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 77 | -23 | 1.305 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.349 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 806 | -297 | 1.369 | |
S8 | Octasulfur | 3 | B1 | 411 | 271 | -140 | 1.517 | |
S8 | Octasulfur | 10 | E3 | 437 | 328 | -109 | 1.334 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.399 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 124 | 61 | 0.509 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 436 | -99 | 1.228 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 427 | -127 | 1.298 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 424 | -101 | 1.237 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 299 | -88 | 1.296 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 70 | -41 | 1.589 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 1331 | -496 | 1.373 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 97 | -99 | 2.022 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 822 | 470 | 0.429 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1149 | 399 | 0.653 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 503 | -150 | 1.299 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 323 | -95 | 1.295 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 482 | -112 | 1.233 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 542 | 261 | 0.518 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 204 | -46 | 1.223 | |
ND3 | Ammonia-d3 | 1 | A1 | 2420 | 3355 | 935 | 0.721 | |
ND3 | Ammonia-d3 | 3 | E | 2564 | 3487 | 923 | 0.735 | |
ND3 | Ammonia-d3 | 4 | E | 1191 | 1627 | 436 | 0.732 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 325 | -79 | 1.243 | |
HSSSH | trisulfane | 5 | A' | 240 | 190 | -50 | 1.261 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 776 | -178 | 1.229 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 210 | -63 | 1.301 | |
H2O3 | Hydrogen trioxide | 8 | B | 776 | 627 | -150 | 1.239 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 596 | -214 | 1.359 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 261 | -66 | 1.255 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.336 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 476 | -124 | 1.260 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1040 | -369 | 1.354 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 343 | -115 | 1.336 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 448 | 140 | 0.687 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 278 | -214 | 1.772 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 492 | -137 | 1.278 | |
F3- | trifluoride anion | 1 | Σg | 461 | 365 | -96 | 1.262 | |
F3- | trifluoride anion | 2 | Σu | 550 | 445 | -105 | 1.237 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 239 | -136 | 1.568 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 80 | 32 | 0.600 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 357 | -93 | 1.260 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 450 | -114 | 1.255 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 323 | -122 | 1.377 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 560 | 245 | 0.562 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 172 | -317 | 2.845 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2191 | 570 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 339 | -151 | 1.447 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 503 | -289 | 1.576 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 328 | -90 | 1.275 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 166 | -46 | 1.280 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 279 | -141 | 1.507 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1037 | -259 | 1.249 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 399 | -115 | 1.287 |