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
PBEPBEultrafine/6-311G*
Calculated values were scaled by 0.9896.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 355 | 155 | 0.563 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.302 | |
C2H2 | Acetylene | 4 | Πg | 612 | 475 | -137 | 1.287 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 465 | -239 | 1.514 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.554 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 699 | -197 | 1.281 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 532 | -206 | 1.388 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 107 | -65 | 1.612 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.250 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.270 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.502 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.405 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.658 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 30 | -30 | 2.002 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 61 | -14 | 1.228 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.385 | |
C3H6O | Oxetane | 18 | B1 | 90 | 68 | -22 | 1.328 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 999 | -229 | 1.229 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -250 | -475 | -0.895 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 646 | -2433 | 4.765 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 736 | -260 | 1.354 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -125 | -575 | -3.614 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 258 | -79 | 1.304 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.338 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 573 | -174 | 1.304 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -352 | -723 | -1.056 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 466 | -140 | 1.300 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 461 | 227 | 0.508 |
HCCN | cyanomethylene | 5 | Π | 129 | -271 | -400 | -0.475 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.634 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 95 | -307 | 4.225 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 433 | -99 | 1.229 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 180 | -48 | 1.264 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 287 | -66 | 1.231 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 258 | -60 | 1.230 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 220 | -56 | 1.254 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 13 | -59 | 5.633 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 607 | -145 | 1.239 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 224 | -104 | 1.468 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 324 | -118 | 1.365 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 447 | -169 | 1.380 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 500 | -142 | 1.284 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 302 | -116 | 1.386 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 853 | -251 | 1.294 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 192 | -73 | 1.382 | |
C3 | carbon trimer | 3 | Πu | 63 | -70 | -133 | -0.912 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 150 | -173 | 2.154 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 127 | -33 | 1.260 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1219 | 469 | 0.615 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 509 | -144 | 1.282 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 342 | -77 | 1.225 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 543 | 262 | 0.517 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 296 | -65 | 1.218 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 193 | -57 | 1.293 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 331 | -78 | 1.236 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.398 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2160 | 559 | 0.741 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 698 | -164 | 1.234 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.271 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 731 | -223 | 1.305 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 620 | -189 | 1.304 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.268 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.366 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 217 | -342 | 2.574 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 405 | -257 | 1.635 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 350 | 114 | 0.674 | |
B2H6 | Diborane | 14 | B2u | 369 | 289 | -80 | 1.276 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.408 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 767 | -269 | 1.351 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.270 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1024 | -385 | 1.376 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 452 | 144 | 0.681 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 278 | -214 | 1.769 | |
H2OH2O | water dimer | 6 | A' | 311 | 472 | 161 | 0.658 | |
H2OH2O | water dimer | 7 | A' | 143 | 234 | 91 | 0.612 | |
H2OH2O | water dimer | 10 | A" | 523 | 753 | 230 | 0.694 | |
H2OH2O | water dimer | 11 | A" | 108 | 197 | 89 | 0.548 | |
H2OH2O | water dimer | 12 | A" | 88 | -114 | -202 | -0.773 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 369 | -113 | 1.305 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 233 | -86 | 1.368 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 164 | -60 | 1.366 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 408 | -91 | 1.222 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 302 | -110 | 1.364 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 464 | -100 | 1.215 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 224 | -265 | 2.180 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2192 | 571 | 0.739 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.480 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -287 | 1.568 | |
ONNO | NO dimer | 2 | A1 | 239 | 387 | 147 | 0.619 | |
ONNO | NO dimer | 3 | A1 | 135 | 281 | 147 | 0.479 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.488 |
ONNO | NO dimer | 6 | B2 | 429 | 658 | 229 | 0.652 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 75 | -25 | 1.336 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 316 | -90 | 1.284 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 147 | -123 | 1.843 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 172 | -40 | 1.232 |