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
BLYP/6-31G**
Calculated values were scaled by 0.9923.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.631 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.289 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.331 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 101 | -25 | 1.243 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 136 | -122 | 1.897 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 67 | -26 | 1.389 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 331 | 131 | 0.604 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 259 | -67 | 1.260 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.289 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -569 | -653 | -0.148 |
C2H2 | Acetylene | 4 | Πg | 612 | 457 | -155 | 1.340 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 80 | -208 | 3.594 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 104 | -68 | 1.655 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 128 | -38 | 1.296 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 43 | -25 | 1.595 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 209 | -67 | 1.318 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.213 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 104 | -32 | 1.310 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 18 | -92 | 6.080 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 55 | -11 | 1.211 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.244 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 95 | -23 | 1.237 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.531 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.422 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2939 | 1478 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3007 | 2736 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.668 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 45 | 18 | 0.601 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.355 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 98 | -32 | 1.324 |
CHSNH2 | thioformamide | 12 | A" | 393 | 304 | -89 | 1.295 | |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 404 | -104 | 1.256 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 16 | -44 | 3.868 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 91 | -19 | 1.211 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.953 |
C2H2N2O | Furazan | 15 | B2 | 888 | 710 | -178 | 1.251 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.248 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 157 | -97 | 1.619 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 57 | -18 | 1.318 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 461 | -258 | 1.561 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.241 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 97 | -143 | 2.485 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 992 | -399 | 1.403 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.663 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.271 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 770 | -214 | 1.278 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 665 | -150 | 1.225 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.441 | |
C3H6O | Oxetane | 18 | B1 | 90 | 54 | -36 | 1.678 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 970 | -258 | 1.265 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 134 | 73 | 0.456 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -236 | -460 | -0.951 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2421 | 4.683 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 255 | -71 | 1.277 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.289 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.225 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 129 | -57 | 1.441 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 97 | -20 | 1.211 |
C6H6 | Benzvalene | 10 | A1 | 996 | 738 | -258 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -211 | -661 | -2.135 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 261 | -76 | 1.290 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 913 | -250 | 1.273 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 601 | -308 | 1.513 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 3 | -60 | 24.400 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 155 | -40 | 1.259 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.282 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.689 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.320 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 626 | -132 | 1.211 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 557 | -190 | 1.341 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 517 | -133 | 1.257 | |
CH2NH | Methanimine | 2 | A' | 3024 | 1042 | -1982 | 2.902 | |
CH2NH | Methanimine | 4 | A' | 1638 | 3015 | 1377 | 0.543 | |
CH2NH | Methanimine | 5 | A' | 1452 | 2909 | 1457 | 0.499 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.328 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 456 | -150 | 1.330 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 136 | -38 | 1.276 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 443 | 209 | 0.528 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 869 | -267 | 1.307 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 159 | -105 | 1.662 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.363 |
HCCN | cyanomethylene | 5 | Π | 129 | -288 | -417 | -0.448 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 315 | -70 | 1.222 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 316 | -72 | 1.228 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.652 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 542 | -118 | 1.217 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 275 | -85 | 1.308 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -109 | -511 | -3.705 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 197 | -136 | 1.688 | |
HClO4 | perchloric acid | 6 | A' | 569 | 464 | -105 | 1.226 | |
HClO4 | perchloric acid | 7 | A' | 548 | 427 | -121 | 1.283 | |
HClO4 | perchloric acid | 8 | A' | 405 | 316 | -89 | 1.282 | |
HClO4 | perchloric acid | 10 | A" | 576 | 467 | -109 | 1.235 | |
HClO4 | perchloric acid | 11 | A" | 408 | 317 | -91 | 1.286 | |
HClO4 | perchloric acid | 12 | A" | 191 | 124 | -67 | 1.534 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 433 | -116 | 1.267 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 472 | -117 | 1.249 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 306 | -99 | 1.324 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1120 | -671 | 1.599 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 312 | -66 | 1.212 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 148 | -46 | 1.314 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 162 | -36 | 1.219 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 131 | -34 | 1.257 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 298 | -80 | 1.269 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 435 | -97 | 1.224 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 168 | -60 | 1.357 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 349 | 142 | 0.593 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 183 | -59 | 1.324 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 279 | -71 | 1.254 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 453 | -98 | 1.215 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 310 | -80 | 1.257 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.280 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 326 | -89 | 1.271 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 93 | -23 | 1.251 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 235 | -93 | 1.394 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 334 | -108 | 1.325 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 512 | -174 | 1.339 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 319 | -89 | 1.277 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 170 | -48 | 1.279 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 232 | -50 | 1.217 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 303 | -85 | 1.279 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 370 | -96 | 1.258 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 358 | -103 | 1.286 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 478 | -164 | 1.344 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.278 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 307 | -111 | 1.361 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 822 | -282 | 1.343 | |
S8 | Octasulfur | 3 | B1 | 411 | 262 | -149 | 1.567 | |
S8 | Octasulfur | 10 | E3 | 437 | 319 | -118 | 1.371 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 171 | -94 | 1.550 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.457 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 435 | -100 | 1.229 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 418 | -135 | 1.323 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 414 | -110 | 1.266 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 286 | -101 | 1.354 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 195 | 86 | 0.560 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 145 | -51 | 1.353 | |
C3 | carbon trimer | 3 | Πu | 63 | 170 | 107 | 0.372 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 281 | -72 | 1.256 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1129 | 379 | 0.664 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 500 | -153 | 1.306 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 332 | -87 | 1.262 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 485 | -109 | 1.225 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 529 | 248 | 0.531 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 201 | -49 | 1.245 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 320 | -84 | 1.261 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 483 | -110 | 1.227 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 217 | -56 | 1.257 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 289 | -66 | 1.230 | |
HSSSH | trisulfane | 8 | B | 480 | 394 | -86 | 1.219 | |
HSSSH | trisulfane | 5 | A' | 240 | 185 | -55 | 1.298 | |
HSSSH | trisulfane | 8 | A" | 480 | 395 | -85 | 1.214 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 471 | -162 | 1.344 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 211 | -62 | 1.294 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1296 | -285 | 1.220 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.269 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 538 | -247 | 1.458 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.691 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 407 | -255 | 1.627 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 614 | 374 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 453 | -147 | 1.325 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 446 | 138 | 0.691 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 270 | -222 | 1.823 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.266 | |
H2OH2O | water dimer | 6 | A' | 311 | 460 | 149 | 0.676 | |
H2OH2O | water dimer | 7 | A' | 143 | 224 | 81 | 0.637 | |
H2OH2O | water dimer | 11 | A" | 108 | 182 | 74 | 0.595 | |
H2OH2O | water dimer | 12 | A" | 88 | -113 | -201 | -0.780 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 223 | -152 | 1.682 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 376 | -106 | 1.281 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 247 | -72 | 1.294 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 161 | -63 | 1.393 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 408 | -91 | 1.222 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 324 | -88 | 1.273 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 380 | -160 | 1.422 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 353 | -97 | 1.276 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 456 | -108 | 1.236 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 351 | -82 | 1.233 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 602 | 287 | 0.524 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 272 | -217 | 1.796 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2977 | 769 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2179 | 558 | 0.744 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.488 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -301 | 1.611 | |
ONNO | NO dimer | 2 | A1 | 239 | 374 | 135 | 0.639 | |
ONNO | NO dimer | 3 | A1 | 135 | 275 | 140 | 0.489 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 234 | 117 | 0.501 |
ONNO | NO dimer | 6 | B2 | 429 | 641 | 212 | 0.670 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 307 | -70 | 1.226 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 228 | -49 | 1.217 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 290 | -116 | 1.399 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 155 | -115 | 1.747 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -81 | -293 | -2.630 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1045 | -252 | 1.241 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 626 | -133 | 1.213 |