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
HF/6-31+G**
Calculated values were scaled by 0.9042.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.661 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 91 | -46 | 1.513 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 189 | -70 | 1.372 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.679 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 343 | 259 | 0.245 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 77 | -33 | 1.425 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 993 | 529 | 0.467 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.722 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 45 | 18 | 0.597 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 143 | 84 | 0.413 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.565 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 141 | -113 | 1.799 |
KCN | Potassium cyanide | 3 | A' | 139 | 72 | -67 | 1.943 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 367 | 113 | 0.693 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 117 | -123 | 2.047 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 994 | -397 | 1.399 | |
C6H4 | Benzyne | 24 | B2 | 472 | 281 | -191 | 1.678 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 48 | -114 | 3.369 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 128 | 67 | 0.478 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 549 | 325 | 0.408 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 713 | -2366 | 4.320 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.473 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 99 | -232 | 3.355 |
HCCBr | bromoacetylene | 5 | Π | 295 | 448 | 153 | 0.658 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 442 | 172 | 0.611 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 144 | -306 | 3.125 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 114 | -57 | 1.494 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 840 | 290 | 0.654 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 377 | -230 | 1.610 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 719 | 237 | 0.671 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 365 | 131 | 0.641 |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 76 | -188 | 3.482 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 82 | -276 | 4.349 |
HCCN | cyanomethylene | 5 | Π | 129 | -377 | -506 | -0.342 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 307 | -162 | 1.526 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -279 | -681 | -1.440 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 523 | -194 | 1.372 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1020 | 390 | 0.618 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1010 | 396 | 0.608 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 410 | 145 | 0.647 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 45 | -37 | 1.828 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 390 | 149 | 0.617 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 327 | 122 | 0.626 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 618 | 204 | 0.670 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 96 | 33 | 0.655 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 160 | 51 | 0.681 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 420 | 140 | 0.667 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 556 | -199 | 1.358 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 810 | -394 | 1.487 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 837 | -302 | 1.360 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 524 | -477 | 1.911 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -313 | -509 | -0.628 | |
C3 | carbon trimer | 3 | Πu | 63 | 149 | 86 | 0.426 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 421 | -190 | 1.450 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 911 | -316 | 1.347 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 447 | -147 | 1.328 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 486 | -205 | 1.422 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1543 | -640 | 1.414 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2136 | 535 | 0.749 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 709 | -246 | 1.347 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 699 | -266 | 1.380 | |
Br3- | tribromide anion | 2 | Σu | 214 | 100 | -114 | 2.144 | |
C2H4O4 | Formic acid dimer | 17 | Bu | 3084 | 3496 | 412 | 0.882 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 197 | -71 | 1.362 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2988 | 436 | 0.854 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1081 | -362 | 1.335 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 648 | 234 | 0.639 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 410 | 209 | 0.491 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 485 | -300 | 1.618 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.682 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.680 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -100 | -427 | -3.257 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 387 | -185 | 1.478 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.407 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 442 | -158 | 1.358 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 481 | 173 | 0.641 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.574 | |
F3- | trifluoride anion | 2 | Σu | 550 | -500 | -1050 | -1.100 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -113 | 1.429 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3303 | 499 | 0.849 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 336 | 288 | 0.142 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 581 | 266 | 0.542 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2332 | 711 | 0.695 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 348 | -142 | 1.410 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 505 | -403 | 1.799 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 526 | -226 | 1.430 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 423 | -370 | 1.875 | |
ONNO | NO dimer | 2 | A1 | 239 | 526 | 287 | 0.455 | |
ONNO | NO dimer | 3 | A1 | 135 | 391 | 256 | 0.344 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -92 | -209 | -1.270 |
ONNO | NO dimer | 6 | B2 | 429 | 878 | 449 | 0.489 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 164 | 64 | 0.608 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 683 | 277 | 0.594 | |
C60 | Buckminsterfullerene | 37 | Hg | 711 | 1615 | 904 | 0.440 | |
C60 | Buckminsterfullerene | 38 | Hg | 431 | 1409 | 978 | 0.306 | |
C60 | Buckminsterfullerene | 39 | Hg | 267 | 1245 | 978 | 0.215 | |
C60 | Buckminsterfullerene | 43 | Hu | 737 | 1609 | 872 | 0.458 | |
C60 | Buckminsterfullerene | 44 | Hu | 694 | 1345 | 651 | 0.516 | |
C60 | Buckminsterfullerene | 45 | Hu | 535 | 1221 | 686 | 0.438 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 823 | -274 | 1.333 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 697 | 317 | 0.545 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 673 | -337 | 1.500 |