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
PBE1PBE/6-31G
Calculated values were scaled by 0.9559.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 330 | 130 | 0.606 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 782 | -224 | 1.287 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 287 | -95 | 1.332 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 235 | -73 | 1.312 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 221 | -112 | 1.504 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 800 | -213 | 1.267 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 342 | -154 | 1.452 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 214 | -80 | 1.373 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 201 | -125 | 1.623 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 266 | -130 | 1.486 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.602 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 304 | -161 | 1.527 | |
CH3NH2 | methyl amine | 9 | A' | 780 | 535 | -245 | 1.457 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 531 | 243 | 0.543 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 87 | -85 | 1.979 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 418 | -1024 | 3.453 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 829 | -322 | 1.388 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3011 | 2740 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -86 | 1.834 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 12 | -48 | 4.916 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 679 | -209 | 1.308 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 536 | -182 | 1.340 | |
N2H4 | Hydrazine | 12 | B | 966 | 501 | -465 | 1.927 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.396 | |
C3H6O | Oxetane | 18 | B1 | 90 | 71 | -19 | 1.260 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 970 | -258 | 1.267 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 136 | 75 | 0.448 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 381 | 157 | 0.589 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 196 | -52 | 1.267 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 716 | -2363 | 4.300 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.422 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 762 | -234 | 1.307 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 218 | -232 | 2.062 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 543 | -180 | 1.331 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 132 | -63 | 1.480 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 420 | 164 | 0.610 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 234 | -116 | 1.494 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.673 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 351 | -105 | 1.301 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 543 | -204 | 1.376 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 491 | -159 | 1.325 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 602 | -171 | 1.284 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 389 | -227 | 1.584 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 324 | -201 | 1.618 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 215 | -132 | 1.614 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 371 | 137 | 0.631 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 264 | -70 | 1.265 | |
HCCN | cyanomethylene | 5 | Π | 129 | -112 | -240 | -1.156 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 420 | -195 | 1.463 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 222 | -247 | 2.112 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 422 | -118 | 1.279 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 519 | -170 | 1.327 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 352 | -181 | 1.514 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 320 | -173 | 1.542 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 221 | -97 | 1.438 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 291 | -138 | 1.475 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 281 | 91 | 0.676 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 200 | -202 | 2.008 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 896 | -255 | 1.285 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 383 | -135 | 1.352 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1001 | -361 | 1.360 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 768 | -297 | 1.386 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 285 | -213 | 1.749 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 984 | -407 | 1.414 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 341 | -189 | 1.553 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 764 | -416 | 1.545 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 653 | -385 | 1.590 | |
HClO4 | perchloric acid | 5 | A' | 711 | 495 | -216 | 1.435 | |
HClO4 | perchloric acid | 6 | A' | 569 | 302 | -267 | 1.882 | |
HClO4 | perchloric acid | 7 | A' | 548 | 290 | -258 | 1.889 | |
HClO4 | perchloric acid | 8 | A' | 405 | 201 | -204 | 2.016 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 762 | -480 | 1.631 | |
HClO4 | perchloric acid | 10 | A" | 576 | 306 | -270 | 1.884 | |
HClO4 | perchloric acid | 11 | A" | 408 | 212 | -196 | 1.924 | |
HClO4 | perchloric acid | 12 | A" | 191 | -95 | -286 | -2.000 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 501 | -1290 | 3.573 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 419 | -156 | 1.374 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 386 | -147 | 1.381 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 359 | -161 | 1.449 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 386 | -564 | 2.463 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 36 | -335 | 10.448 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 112 | -53 | 1.473 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1011 | -324 | 1.320 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 363 | -168 | 1.462 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 229 | -149 | 1.651 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 266 | -126 | 1.475 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 378 | -154 | 1.408 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 91 | -137 | 2.497 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 279 | -74 | 1.267 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 331 | -106 | 1.320 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 300 | -105 | 1.348 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 192 | -72 | 1.377 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 331 | 124 | 0.626 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 220 | -108 | 1.493 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 233 | -95 | 1.409 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 302 | -140 | 1.465 | |
N2O | Nitrous oxide | 3 | Π | 589 | 450 | -139 | 1.310 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 571 | -219 | 1.383 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 252 | -166 | 1.661 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 629 | -194 | 1.309 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 693 | -252 | 1.364 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 290 | -158 | 1.546 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 734 | -376 | 1.513 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 469 | -170 | 1.363 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 736 | -367 | 1.499 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 155 | -53 | 1.341 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 294 | -259 | 1.882 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 305 | -219 | 1.718 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 197 | -190 | 1.968 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.565 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -225 | -421 | -0.874 | |
C3 | carbon trimer | 3 | Πu | 63 | 194 | 131 | 0.327 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 487 | 206 | 0.577 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 88 | -68 | 1.776 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 240 | -66 | 1.274 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 179 | -56 | 1.313 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 423 | -179 | 1.424 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 293 | -111 | 1.379 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 310 | -194 | 1.628 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 365 | -228 | 1.624 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 273 | -168 | 1.614 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 167 | -106 | 1.633 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 255 | -100 | 1.391 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 903 | -241 | 1.267 | |
HSSSH | trisulfane | 5 | A' | 240 | 163 | -77 | 1.470 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 270 | -96 | 1.357 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 323 | -83 | 1.259 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 222 | -68 | 1.307 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 349 | -90 | 1.257 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 576 | -209 | 1.363 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.626 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 407 | -255 | 1.627 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 367 | 131 | 0.642 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 618 | 378 | 0.388 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.337 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.307 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1053 | -356 | 1.338 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 340 | -119 | 1.350 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 907 | -260 | 1.286 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 537 | -142 | 1.265 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 286 | -94 | 1.329 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 248 | -64 | 1.258 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 657 | -191 | 1.291 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 242 | -250 | 2.031 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 401 | -254 | 1.634 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 554 | -236 | 1.425 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 316 | -158 | 1.499 | |
H2OH2O | water dimer | 7 | A' | 143 | 235 | 92 | 0.608 | |
H2OH2O | water dimer | 8 | A' | 103 | 163 | 60 | 0.630 | |
H2OH2O | water dimer | 10 | A" | 523 | 774 | 251 | 0.676 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.654 | |
H2OH2O | water dimer | 12 | A" | 88 | 130 | 42 | 0.678 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 240 | -135 | 1.563 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 78 | 30 | 0.613 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 812 | -410 | 1.505 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 304 | -178 | 1.584 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 202 | -117 | 1.580 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 126 | -98 | 1.779 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 311 | -188 | 1.604 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 264 | -148 | 1.563 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 362 | -178 | 1.491 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2994 | 786 | 0.737 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 888 | -275 | 1.309 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.482 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 471 | -322 | 1.684 | |
ONNO | NO dimer | 2 | A1 | 239 | 420 | 180 | 0.570 | |
ONNO | NO dimer | 3 | A1 | 135 | 275 | 141 | 0.489 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 214 | 97 | 0.546 |
ONNO | NO dimer | 6 | B2 | 429 | 665 | 236 | 0.645 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 180 | 80 | 0.555 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 198 | -79 | 1.398 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 183 | -87 | 1.477 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 150 | -62 | 1.415 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 828 | -374 | 1.451 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 580 | -430 | 1.742 |