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
MP2=FULL/TZVP
Calculated values were scaled by 0.9527.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 316 | 116 | 0.634 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 89 | 28 | 0.688 | |
C6H6 | Benzene | 7 | B2g | 995 | 762 | -233 | 1.306 | |
C6H6 | Benzene | 8 | B2g | 703 | -2043 | -2746 | -0.344 | |
C6H6 | Benzene | 19 | E2u | 975 | 539 | -436 | 1.808 | |
C6H6 | Benzene | 20 | E2u | 410 | -338 | -748 | -1.215 | |
C2H4 | Ethylene | 7 | B2g | 940 | 734 | -206 | 1.280 | |
C2H2 | Acetylene | 4 | Πg | 612 | 330 | -282 | 1.852 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3666 | 616 | 0.832 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2770 | 970 | 0.650 | |
CH3CCH | propyne | 10 | E | 328 | 150 | -178 | 2.183 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -293 | -582 | -0.984 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 127 | -48 | 1.376 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 132 | -40 | 1.308 | |
C13H10 | Fluorene | 24 | A2 | 977 | 699 | -278 | 1.397 | |
C13H10 | Fluorene | 25 | A2 | 944 | 643 | -301 | 1.468 | |
C13H10 | Fluorene | 26 | A2 | 868 | 627 | -241 | 1.384 | |
C13H10 | Fluorene | 27 | A2 | 782 | 536 | -246 | 1.460 | |
C13H10 | Fluorene | 29 | A2 | 566 | 100 | -466 | 5.645 | |
C13H10 | Fluorene | 30 | A2 | 430 | -406 | -836 | -1.060 | |
C13H10 | Fluorene | 31 | A2 | 270 | -651 | -921 | -0.415 | |
C13H10 | Fluorene | 32 | A2 | 129 | -1407 | -1536 | -0.092 | |
C10H8 | naphthalene | 10 | Au | 970 | 687 | -283 | 1.413 | |
C10H8 | naphthalene | 11 | Au | 841 | 564 | -277 | 1.492 | |
C10H8 | naphthalene | 12 | Au | 581 | 115 | -466 | 5.054 | |
C10H8 | naphthalene | 13 | Au | 195 | -1551 | -1746 | -0.126 | |
C10H8 | naphthalene | 14 | B1g | 943 | 641 | -302 | 1.470 | |
C10H8 | naphthalene | 15 | B1g | 717 | 534 | -183 | 1.342 | |
C10H8 | naphthalene | 16 | B1g | 386 | -274 | -660 | -1.407 | |
C10H8 | naphthalene | 25 | B2g | 980 | 707 | -273 | 1.385 | |
C10H8 | naphthalene | 26 | B2g | 876 | 569 | -307 | 1.539 | |
C10H8 | naphthalene | 27 | B2g | 770 | -659 | -1429 | -1.168 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2485 | -2946 | -0.186 | |
C10H8 | naphthalene | 45 | B3u | 958 | 669 | -289 | 1.431 | |
C10H8 | naphthalene | 46 | B3u | 782 | 547 | -235 | 1.431 | |
C10H8 | naphthalene | 47 | B3u | 476 | 108 | -368 | 4.414 | |
C10H8 | naphthalene | 48 | B3u | 176 | -609 | -785 | -0.289 | |
C9H8 | Indene | 35 | A" | 926 | 716 | -211 | 1.294 | |
C9H8 | Indene | 36 | A" | 917 | 645 | -272 | 1.422 | |
C9H8 | Indene | 37 | A" | 854 | 629 | -225 | 1.357 | |
C9H8 | Indene | 38 | A" | 766 | 574 | -192 | 1.334 | |
C9H8 | Indene | 39 | A" | 718 | 563 | -155 | 1.274 | |
C9H8 | Indene | 40 | A" | 690 | 280 | -410 | 2.462 | |
C9H8 | Indene | 41 | A" | 549 | 168 | -381 | 3.267 | |
C9H8 | Indene | 42 | A" | 415 | 131 | -283 | 3.162 | |
C9H8 | Indene | 43 | A" | 388 | -274 | -661 | -1.417 | |
C9H8 | Indene | 44 | A" | 206 | -353 | -559 | -0.585 | |
C9H8 | Indene | 45 | A" | 189 | -1458 | -1647 | -0.129 | |
C6H4Cl2 | 1,2-dichlorobenzene | 12 | A2 | 975 | 710 | -265 | 1.372 | |
C6H4Cl2 | 1,2-dichlorobenzene | 13 | A2 | 850 | 646 | -204 | 1.316 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 156 | -539 | 4.446 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | -140 | -644 | -3.600 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -1661 | -1813 | -0.092 | |
C6H4Cl2 | 1,2-dichlorobenzene | 17 | B1 | 940 | 659 | -281 | 1.426 | |
C6H4Cl2 | 1,2-dichlorobenzene | 19 | B1 | 435 | 228 | -207 | 1.911 | |
C6H4Cl2 | 1,2-dichlorobenzene | 20 | B1 | 239 | -91 | -330 | -2.634 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 754 | -242 | 1.321 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 701 | -277 | 1.394 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 661 | -257 | 1.388 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 597 | -255 | 1.426 | |
C6H5CHO | benzaldehyde | 31 | A" | 740 | 584 | -156 | 1.267 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 179 | -509 | 3.846 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 81 | -369 | 5.540 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | -246 | -646 | -1.625 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -343 | -560 | -0.632 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1788 | -1899 | -0.062 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 634 | -317 | 1.500 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 42 | -363 | 9.538 | |
C6H4Cl2 | 1,4-dichlorobenzene | 15 | B2g | 934 | 735 | -199 | 1.271 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 255 | -432 | 2.692 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1516 | -1814 | -0.197 | |
C6H4Cl2 | 1,4-dichlorobenzene | 28 | B3u | 819 | 638 | -181 | 1.284 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 246 | -239 | 1.971 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 75 | -47 | 1.618 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.511 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.396 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2933 | 1472 | 0.498 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3019 | 2748 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -71 | 1.607 | |
C4H2O3 | Maleic Anhydride | 11 | A2 | 275 | 44 | -231 | 6.225 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 655 | -209 | 1.320 | |
C4H5N | Pyrrole | 11 | A2 | 692 | 515 | -177 | 1.343 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -407 | -1021 | -1.508 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 129 | -346 | 3.688 | |
C4H4O | Furan | 9 | A2 | 838 | 651 | -187 | 1.287 | |
C4H4O | Furan | 11 | A2 | 603 | -451 | -1054 | -1.337 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -165 | -558 | -2.379 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.771 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 20 | A" | 926 | 711 | -215 | 1.302 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 68 | -76 | 2.111 | |
C8H8 | cubane | 16 | T2g | 665 | 466 | -199 | 1.427 | |
C4H4Se | selenophene | 9 | A2 | 915 | 674 | -241 | 1.358 | |
C4H4Se | selenophene | 11 | A2 | 535 | 221 | -314 | 2.424 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 258 | -281 | 2.089 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 315 | -167 | 1.528 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 181 | -50 | 1.276 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
CH2CO | Ketene | 6 | B1 | 528 | 419 | -109 | 1.261 | |
C3H6O | Oxetane | 18 | B1 | 90 | -79 | -169 | -1.134 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -124 | -185 | -0.491 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -321 | -545 | -0.698 |
C6H4F2 | 1,4-difluorobenzene | 7 | Au | 945 | 656 | -289 | 1.439 | |
C6H4F2 | 1,4-difluorobenzene | 8 | Au | 420 | 199 | -221 | 2.106 | |
C6H4F2 | 1,4-difluorobenzene | 15 | B2g | 928 | 714 | -214 | 1.300 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 362 | -330 | 1.912 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -1119 | -1493 | -0.334 | |
C6H4Cl2 | 1,3-dichlorobenzene | 12 | A2 | 892 | 681 | -211 | 1.311 | |
C6H4Cl2 | 1,3-dichlorobenzene | 13 | A2 | 532 | 301 | -231 | 1.770 | |
C6H4Cl2 | 1,3-dichlorobenzene | 14 | A2 | 212 | 127 | -85 | 1.672 | |
C6H4Cl2 | 1,3-dichlorobenzene | 15 | B1 | 964 | 727 | -237 | 1.325 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 183 | -489 | 3.675 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 108 | -325 | 4.008 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -1490 | -1665 | -0.117 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.681 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 204 | -122 | 1.596 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 177 | -82 | 1.466 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2761 | 577 | 0.791 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 134 | -50 | 1.375 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 129 | -321 | 3.488 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 714 | -258 | 1.361 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 184 | -153 | 1.831 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 83 | -93 | 2.123 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 378 | -153 | 1.404 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.293 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.669 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 269 | -187 | 1.698 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 80 | -91 | 2.133 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1811 | 441 | 0.757 | |
CN | Cyano radical | 1 | Σ | 2042 | 2742 | 700 | 0.745 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2379 | 539 | 0.774 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 763 | 392 | 0.487 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 442 | -165 | 1.372 |
CNN | Diazocarbene | 3 | Π | 396 | 310 | -86 | 1.279 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.540 |
HCCN | cyanomethylene | 5 | Π | 129 | -585 | -714 | -0.220 | |
C6H6 | Trimethylenecycopropane | 9 | A2" | 885 | 643 | -242 | 1.377 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 85 | -127 | 2.508 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | -125 | -465 | -2.712 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.634 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -202 | -604 | -1.995 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2682 | 486 | 0.819 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3236 | 1446 | 0.553 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1350 | -523 | 1.387 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3210 | 1360 | 0.576 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.292 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 243 | -117 | 1.483 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 130 | -72 | 1.555 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 46 | -26 | 1.551 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1221 | 391 | 0.680 | |
O3 | Ozone | 3 | B2 | 1042 | 2215 | 1173 | 0.470 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3382 | 1507 | 0.555 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2245 | 627 | 0.721 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1507 | 403 | 0.732 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -30 | -139 | -3.599 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.694 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 592 | -163 | 1.275 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1213 | 880 | 0.274 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2128 | 1126 | 0.471 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 49 | -63 | 2.275 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -31 | -228 | -6.292 | |
C3 | carbon trimer | 3 | Πu | 63 | -101 | -164 | -0.631 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1330 | 821 | 0.383 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 935 | 324 | 0.653 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 223 | -100 | 1.447 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1590 | -593 | 1.373 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2200 | 599 | 0.728 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 2029 | 495 | 0.756 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 4048 | 2828 | 0.301 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 512 | -158 | 1.309 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 623 | -186 | 1.298 | |
C5H6N+ | Pyridinium | 19 | B1 | 667 | 354 | -312 | 1.883 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.379 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 228 | -331 | 2.447 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.625 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 356 | 120 | 0.663 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.402 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.322 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.271 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1060 | -349 | 1.329 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 360 | -99 | 1.276 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 477 | 169 | 0.646 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.717 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2368 | 447 | 0.811 | |
H2OH2O | water dimer | 8 | A' | 103 | 160 | 57 | 0.642 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.446 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 825 | -233 | 1.282 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 8 | -40 | 5.977 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 245 | -74 | 1.301 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.359 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 445 | -119 | 1.266 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2990 | 782 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2089 | 468 | 0.776 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 516 | -276 | 1.535 | |
ONNO | NO dimer | 3 | A1 | 135 | 275 | 141 | 0.488 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 252 | 135 | 0.465 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 76 | -24 | 1.309 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 275 | -131 | 1.478 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 76 | -304 | 5.033 |