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
QCISD(T)/6-31G*
Calculated values were scaled by 0.9593.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 334 | 134 | 0.598 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -302 | -386 | -0.279 |
C2H2 | Acetylene | 4 | Πg | 612 | 314 | -298 | 1.951 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1877 | 1117 | 0.405 | |
CH3CCH | propyne | 9 | E | 633 | 480 | -153 | 1.320 | |
CH3CCH | propyne | 10 | E | 328 | 210 | -118 | 1.559 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -199 | -488 | -1.448 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 57 | -53 | 1.937 |
C10H8 | naphthalene | 27 | B2g | 770 | 419 | -351 | 1.837 | |
C10H8 | naphthalene | 28 | B2g | 461 | 294 | -167 | 1.570 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 493 | -202 | 1.411 | |
C6H5CN | phenyl cyanide | 19 | B1 | 688 | 538 | -150 | 1.279 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 491 | -196 | 1.400 | |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 178 | -63 | 1.353 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.479 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 828 | -323 | 1.390 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 487 | -143 | 1.293 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.457 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.253 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 623 | -823 | 2.322 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 742 | -702 | 1.946 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1465 | 739 | 0.495 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1470 | 840 | 0.429 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2995 | 2744 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3006 | 2804 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 111 | -2899 | 27.209 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.037 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 959 | -300 | 1.313 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3053 | 2290 | 0.250 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3078 | 2955 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.781 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 142 | 83 | 0.415 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 133 | -34 | 1.256 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 228 | -165 | 1.724 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.842 | |
CH2NN | diazomethane | 6 | B1 | 406 | 318 | -88 | 1.278 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 675 | 267 | 0.604 |
C4H2 | Diacetylene | 7 | Πg | 482 | 98 | -384 | 4.905 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 422 | -208 | 1.492 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1022 | -369 | 1.361 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 693 | -1359 | 2.962 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 542 | -488 | 1.900 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 370 | -211 | 1.572 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 65 | -25 | 1.393 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 511 | -174 | 1.341 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1049 | -1966 | 2.875 | |
CH2CCH2 | allene | 8 | E | 3086 | 1450 | -1636 | 2.128 | |
C3H6O | Oxetane | 18 | B1 | 90 | -71 | -161 | -1.258 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -287 | -511 | -0.780 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 497 | -195 | 1.393 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 260 | -412 | 2.582 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 663 | -2415 | 4.641 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 152 | -174 | 2.141 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.340 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 746 | -250 | 1.335 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 101 | -169 | 2.661 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -174 | -624 | -2.588 | |
CH2ClCCCl | 1,3-dichloropropyne | 9 | A' | 282 | 222 | -60 | 1.271 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 173 | -164 | 1.953 | |
HCCCN | Cyanoacetylene | 6 | Π | 499 | 396 | -103 | 1.260 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 143 | -53 | 1.369 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 149 | -151 | 2.018 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.662 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.388 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 112 | -59 | 1.526 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 513 | -137 | 1.267 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 414 | -192 | 1.464 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 714 | 232 | 0.675 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 433 | 199 | 0.540 |
HCCN | cyanomethylene | 5 | Π | 129 | -507 | -635 | -0.254 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.638 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -168 | -570 | -2.391 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1022 | -769 | 1.753 | |
CuCl | Copper monochloride | 1 | Σ | 414 | 837 | 423 | 0.495 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 340 | 133 | 0.608 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 313 | -105 | 1.337 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 651 | -453 | 1.695 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.457 |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1533 | 531 | 0.653 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -57 | 2.058 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 120 | -77 | 1.641 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 539 | 258 | 0.522 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 1197 | 582 | 0.514 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1576 | -607 | 1.385 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2180 | 579 | 0.734 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 474 | -159 | 1.334 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 566 | -219 | 1.386 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 227 | -332 | 2.460 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 417 | -245 | 1.586 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.651 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 257 | -70 | 1.270 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 783 | -253 | 1.323 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 477 | -123 | 1.257 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1083 | -326 | 1.301 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 365 | -94 | 1.256 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.685 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 249 | -126 | 1.508 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 15 | -32 | 3.112 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 388 | -152 | 1.390 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2984 | 776 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2158 | 537 | 0.751 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.476 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 487 | -1040 | 3.133 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 183 | 66 | 0.640 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 59 | -153 | 3.611 |