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/TZVP
Calculated values were scaled by 0.9975.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 309 | 109 | 0.647 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 553 | -119 | 1.214 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 580 | -123 | 1.213 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 243 | -51 | 1.208 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 266 | -60 | 1.224 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 325 | -71 | 1.218 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.347 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 102 | -70 | 1.683 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.293 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.265 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.261 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.497 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 809 | -342 | 1.423 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2945 | 1484 | 0.496 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3005 | 2734 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.665 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.871 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 659 | -229 | 1.348 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 952 | -439 | 1.461 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 668 | -148 | 1.222 | |
C3H6O | Oxetane | 18 | B1 | 90 | 71 | -18 | 1.259 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 948 | -280 | 1.295 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -158 | -382 | -1.422 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 546 | -146 | 1.268 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 206 | -42 | 1.206 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 656 | -2422 | 4.691 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.305 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.352 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 143 | -307 | 3.137 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 278 | -59 | 1.213 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 549 | -174 | 1.317 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 230 | -49 | 1.211 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.377 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 350 | -106 | 1.304 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 556 | -191 | 1.343 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -737 | -1109 | -0.504 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 615 | -158 | 1.258 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.566 |
HCCN | cyanomethylene | 5 | Π | 129 | -230 | -359 | -0.561 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 686 | -162 | 1.236 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 448 | -96 | 1.214 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 309 | -76 | 1.245 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 316 | -72 | 1.227 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 717 | -168 | 1.234 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 440 | -99 | 1.225 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 452 | -101 | 1.224 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 439 | -94 | 1.215 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.658 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 542 | -118 | 1.218 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 177 | -225 | 2.268 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 840 | -198 | 1.236 | |
HClO4 | perchloric acid | 5 | A' | 711 | 570 | -141 | 1.248 | |
HClO4 | perchloric acid | 6 | A' | 569 | 451 | -118 | 1.262 | |
HClO4 | perchloric acid | 7 | A' | 548 | 409 | -139 | 1.340 | |
HClO4 | perchloric acid | 8 | A' | 405 | 312 | -93 | 1.298 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 1015 | -227 | 1.223 | |
HClO4 | perchloric acid | 10 | A" | 576 | 453 | -123 | 1.272 | |
HClO4 | perchloric acid | 11 | A" | 408 | 321 | -87 | 1.271 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1120 | -671 | 1.600 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 143 | -31 | 1.218 |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1437 | -297 | 1.207 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 131 | -34 | 1.257 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 429 | -102 | 1.237 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 285 | -92 | 1.324 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 610 | -137 | 1.225 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 745 | -162 | 1.218 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 417 | -115 | 1.275 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 182 | -46 | 1.253 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 716 | -149 | 1.208 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 273 | -80 | 1.292 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 584 | -123 | 1.211 | |
SeF6 | Selenium hexafluoride | 3 | T1u | 780 | 646 | -134 | 1.208 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.540 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 604 | -148 | 1.246 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 209 | -119 | 1.566 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 318 | -124 | 1.388 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 230 | -54 | 1.233 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 483 | -159 | 1.330 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 648 | -142 | 1.220 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 292 | -126 | 1.431 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 676 | -147 | 1.218 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 779 | -166 | 1.213 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 368 | -80 | 1.216 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 869 | -241 | 1.278 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 813 | -291 | 1.357 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 180 | -85 | 1.473 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 432 | -103 | 1.239 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 512 | -121 | 1.236 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 396 | -158 | 1.399 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 661 | -156 | 1.237 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 399 | -126 | 1.316 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 282 | -105 | 1.373 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 66 | -46 | 1.693 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 79 | -117 | 2.472 | |
C3 | carbon trimer | 3 | Πu | 63 | 101 | 38 | 0.627 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1095 | 345 | 0.685 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 494 | -159 | 1.322 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 329 | -90 | 1.273 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 470 | -124 | 1.264 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 527 | 246 | 0.533 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 295 | -66 | 1.223 | |
SeF4 | Selenium tetrafluoride | 6 | B1 | 733 | 604 | -129 | 1.213 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 194 | -56 | 1.288 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 336 | -73 | 1.218 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 569 | -136 | 1.239 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 321 | -83 | 1.258 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 481 | -111 | 1.230 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 220 | -53 | 1.240 | |
HSSSH | trisulfane | 8 | B | 480 | 390 | -90 | 1.229 | |
HSSSH | trisulfane | 5 | A' | 240 | 183 | -57 | 1.309 | |
HSSSH | trisulfane | 8 | A" | 480 | 391 | -89 | 1.226 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 761 | -193 | 1.254 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 347 | -71 | 1.204 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 357 | -77 | 1.216 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 203 | -70 | 1.344 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 599 | -210 | 1.350 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 659 | -168 | 1.254 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.454 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 214 | -345 | 2.617 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 409 | -253 | 1.620 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 351 | 115 | 0.672 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 264 | -63 | 1.236 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.322 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.312 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1058 | -351 | 1.331 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 345 | -113 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 442 | 134 | 0.697 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 270 | -222 | 1.821 | |
F3- | trifluoride anion | 1 | Σg | 461 | 380 | -81 | 1.212 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 230 | -145 | 1.628 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 550 | -144 | 1.262 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 347 | -135 | 1.389 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 216 | -103 | 1.476 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 153 | -71 | 1.465 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 387 | -112 | 1.290 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 279 | -133 | 1.478 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 384 | -156 | 1.405 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 442 | -122 | 1.276 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 179 | -310 | 2.736 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2187 | 566 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 342 | -148 | 1.434 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -296 | 1.595 | |
ONNO | NO dimer | 2 | A1 | 239 | 368 | 128 | 0.651 | |
ONNO | NO dimer | 3 | A1 | 135 | 244 | 110 | 0.550 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 225 | 108 | 0.521 |
ONNO | NO dimer | 6 | B2 | 429 | 630 | 201 | 0.681 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 293 | -113 | 1.384 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 150 | -120 | 1.805 |