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
CCSD/TZVP
Calculated values were scaled by 0.9544.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 314 | 114 | 0.637 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.271 | |
C2H2 | Acetylene | 4 | Πg | 612 | 312 | -300 | 1.959 | |
CH3CCH | propyne | 10 | E | 328 | 159 | -169 | 2.069 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -322 | -610 | -0.897 |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 125 | -50 | 1.402 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.348 | |
C10H8 | naphthalene | 10 | Au | 970 | 710 | -260 | 1.365 | |
C10H8 | naphthalene | 11 | Au | 841 | 634 | -207 | 1.326 | |
C10H8 | naphthalene | 12 | Au | 581 | 142 | -439 | 4.092 | |
C10H8 | naphthalene | 13 | Au | 195 | -1299 | -1494 | -0.150 | |
C10H8 | naphthalene | 14 | B1g | 943 | 700 | -243 | 1.347 | |
C10H8 | naphthalene | 16 | B1g | 386 | 89 | -297 | 4.356 | |
C10H8 | naphthalene | 25 | B2g | 980 | 743 | -237 | 1.319 | |
C10H8 | naphthalene | 26 | B2g | 876 | 617 | -259 | 1.420 | |
C10H8 | naphthalene | 27 | B2g | 770 | -463 | -1233 | -1.663 | |
C10H8 | naphthalene | 28 | B2g | 461 | -2146 | -2607 | -0.215 | |
C10H8 | naphthalene | 45 | B3u | 958 | 724 | -234 | 1.324 | |
C10H8 | naphthalene | 46 | B3u | 782 | 587 | -195 | 1.332 | |
C10H8 | naphthalene | 47 | B3u | 476 | 125 | -351 | 3.800 | |
C10H8 | naphthalene | 48 | B3u | 176 | -385 | -561 | -0.457 | |
C9H8 | Indene | 36 | A" | 917 | 697 | -220 | 1.316 | |
C9H8 | Indene | 37 | A" | 854 | 676 | -178 | 1.264 | |
C9H8 | Indene | 40 | A" | 690 | 335 | -356 | 2.063 | |
C9H8 | Indene | 41 | A" | 549 | 202 | -347 | 2.720 | |
C9H8 | Indene | 42 | A" | 415 | 164 | -250 | 2.524 | |
C9H8 | Indene | 43 | A" | 388 | 144 | -244 | 2.693 | |
C9H8 | Indene | 44 | A" | 206 | -166 | -372 | -1.242 | |
C9H8 | Indene | 45 | A" | 189 | -1237 | -1425 | -0.153 | |
C6H5CHO | benzaldehyde | 27 | A" | 996 | 771 | -225 | 1.292 | |
C6H5CHO | benzaldehyde | 28 | A" | 978 | 738 | -240 | 1.325 | |
C6H5CHO | benzaldehyde | 29 | A" | 918 | 706 | -212 | 1.300 | |
C6H5CHO | benzaldehyde | 30 | A" | 852 | 658 | -194 | 1.296 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 191 | -497 | 3.607 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 156 | -294 | 2.883 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 88 | -312 | 4.543 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | -140 | -357 | -1.553 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -1549 | -1660 | -0.072 |
C6H4Cl2 | 1,4-dichlorobenzene | 7 | Au | 951 | 697 | -254 | 1.364 | |
C6H4Cl2 | 1,4-dichlorobenzene | 8 | Au | 405 | 242 | -163 | 1.672 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 262 | -425 | 2.617 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -1315 | -1613 | -0.227 | |
C6H4Cl2 | 1,4-dichlorobenzene | 29 | B3u | 485 | 315 | -170 | 1.539 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 87 | -35 | 1.402 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.509 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2990 | 2719 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 191 | -2769 | 15.534 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 635 | -811 | 2.276 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 742 | -702 | 1.947 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1444 | 718 | 0.503 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1449 | 819 | 0.435 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3003 | 2752 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3012 | 2810 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 112 | -2898 | 26.904 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 752 | -2258 | 4.000 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 961 | -298 | 1.310 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3061 | 2298 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3084 | 2961 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.631 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 668 | -196 | 1.294 | |
C4H5N | Pyrrole | 12 | A2 | 614 | -96 | -710 | -6.396 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 162 | -313 | 2.937 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -160 | -553 | -2.459 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.758 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 74 | -70 | 1.950 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 268 | -271 | 2.014 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 439 | -139 | 1.317 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 290 | -192 | 1.660 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 177 | -54 | 1.304 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.379 | |
C3H6O | Oxetane | 18 | B1 | 90 | -46 | -136 | -1.936 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -157 | -218 | -0.389 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.667 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 232 | -63 | 1.273 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 207 | -119 | 1.577 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 172 | -87 | 1.505 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 749 | -247 | 1.329 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 131 | -53 | 1.402 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 77 | -373 | 5.808 | |
CH2CHSH | Ethenethiol | 13 | A" | 972 | 750 | -222 | 1.296 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 185 | -152 | 1.823 | |
CH2ClCCCl | 1,3-dichloropropyne | 15 | A" | 176 | 118 | -58 | 1.493 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 501 | -221 | 1.441 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.282 | |
C3H5 | Allyl radical | 11 | B1 | 802 | 608 | -193 | 1.318 | |
CNN | Diazocarbene | 3 | Π | 396 | 298 | -98 | 1.330 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
HCCN | cyanomethylene | 5 | Π | 129 | -527 | -656 | -0.245 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 118 | -94 | 1.791 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 126 | -214 | 2.697 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -169 | -571 | -2.381 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 803 | -988 | 2.229 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 129 | -36 | 1.281 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 641 | -391 | 1.610 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1025 | 378 | 0.631 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 489 | -418 | 1.856 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 939 | 447 | 0.524 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.519 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 325 | -93 | 1.285 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 732 | -372 | 1.507 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 56 | -26 | 1.453 |
C3O | Tricarbon monoxide | 5 | Π | 109 | -122 | -231 | -0.895 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 77 | -35 | 1.454 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -160 | -356 | -1.229 | |
C3 | carbon trimer | 3 | Πu | 63 | -192 | -255 | -0.330 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -206 | -529 | -1.567 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 121 | -39 | 1.327 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.497 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 795 | 489 | 0.385 | |
Br3- | tribromide anion | 2 | Σu | 214 | 170 | -44 | 1.262 | |
BH2NH2 | Boranamine | 8 | B1 | 670 | 519 | -151 | 1.292 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.283 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.449 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.484 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.652 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 340 | 104 | 0.694 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 218 | -109 | 1.501 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.319 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.293 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1074 | -335 | 1.312 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 308 | -150 | 1.487 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.652 | |
F3- | trifluoride anion | 2 | Σu | 550 | 375 | -175 | 1.469 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -120 | 1.470 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 10 | -38 | 4.715 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2988 | 780 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2226 | 605 | 0.728 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.437 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 494 | -1033 | 3.090 | |
ONNO | NO dimer | 2 | A1 | 239 | 349 | 109 | 0.687 | |
ONNO | NO dimer | 3 | A1 | 135 | 306 | 171 | 0.440 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 189 | 72 | 0.618 |
ONNO | NO dimer | 6 | B2 | 429 | 701 | 272 | 0.612 |