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
QCISD(T)/6-311G*
Calculated values were scaled by 0.9628.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 347 | 147 | 0.576 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.255 | |
C2H2 | Acetylene | 4 | Πg | 612 | 326 | -286 | 1.878 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1712 | 952 | 0.444 | |
CH3CCH | propyne | 9 | E | 633 | 497 | -136 | 1.275 | |
CH3CCH | propyne | 10 | E | 328 | 208 | -120 | 1.575 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 461 | -243 | 1.526 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.501 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 711 | -185 | 1.260 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 553 | -185 | 1.335 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 83 | -89 | 2.072 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.277 | |
C10H8 | naphthalene | 12 | Au | 581 | 410 | -171 | 1.417 | |
C10H8 | naphthalene | 27 | B2g | 770 | 402 | -368 | 1.914 | |
C10H8 | naphthalene | 28 | B2g | 461 | -368 | -829 | -1.254 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 446 | -242 | 1.542 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 398 | -289 | 1.727 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.494 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.401 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2976 | 2705 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 192 | -2768 | 15.417 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 242 | -2718 | 12.216 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 632 | -814 | 2.287 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 738 | -706 | 1.956 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1450 | 724 | 0.501 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1451 | 821 | 0.434 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2980 | 2729 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2988 | 2786 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 115 | -2895 | 26.170 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 747 | -2263 | 4.029 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 969 | -290 | 1.299 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3037 | 2274 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3059 | 2936 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 45 | -348 | 8.797 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.740 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 701 | -1351 | 2.929 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 562 | -468 | 1.834 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 377 | -204 | 1.540 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1032 | -1983 | 2.920 | |
CH2CCH2 | allene | 8 | E | 3086 | 1434 | -1652 | 2.152 | |
C3H6O | Oxetane | 18 | B1 | 90 | -38 | -128 | -2.379 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -50 | -111 | -1.215 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 555 | -137 | 1.247 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 257 | -415 | 2.614 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2430 | 4.748 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 481 | -137 | 1.285 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 165 | -130 | 1.789 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -154 | -604 | -2.931 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 212 | -125 | 1.588 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 395 | 139 | 0.649 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 227 | -73 | 1.324 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 428 | -178 | 1.416 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 694 | 212 | 0.694 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 459 | 225 | 0.510 |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 301 | 111 | 0.631 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -166 | -568 | -2.425 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 628 | -404 | 1.644 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1003 | 356 | 0.645 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 478 | -429 | 1.896 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 902 | 410 | 0.545 | |
IF5 | pentafluoroiodine | 7 | E | 591 | 324 | -267 | 1.823 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 34 | -38 | 2.115 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 59 | -61 | 2.024 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 634 | -156 | 1.247 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 298 | -120 | 1.403 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 632 | -472 | 1.748 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 56 | -56 | 2.006 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 99 | -97 | 1.976 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 219 | -104 | 1.475 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 102 | -58 | 1.562 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 518 | 237 | 0.542 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 118 | -38 | 1.324 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1546 | -637 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2139 | 538 | 0.749 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 979 | 789 | 0.194 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 660 | -180 | 1.273 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 462 | 154 | 0.667 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 292 | -200 | 1.684 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.646 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 20 | -27 | 2.338 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 421 | 137 | 0.674 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2153 | 532 | 0.753 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 498 | -1029 | 3.066 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 168 | 51 | 0.697 |