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)=FULL/aug-cc-pVDZ
Calculated values were scaled by 0.9701.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.670 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 184 | -78 | 1.421 | |
C2H2+ | acetylene cation | 5 | Πu | 837 | 663 | -174 | 1.263 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2771 | 2011 | 0.274 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 135 | -37 | 1.276 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 188 | -2772 | 15.736 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 241 | -2719 | 12.293 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 627 | -819 | 2.305 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 716 | -728 | 2.017 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1418 | 692 | 0.512 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1426 | 796 | 0.442 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3004 | 2753 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3014 | 2812 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 105 | -2905 | 28.612 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 732 | -2278 | 4.114 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 940 | -319 | 1.339 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3068 | 2305 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3090 | 2967 | 0.040 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 275 | -118 | 1.429 | |
C4H2 | Diacetylene | 7 | Πg | 482 | -626 | -1108 | -0.770 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 499 | -131 | 1.262 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 124 | -107 | 1.866 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 684 | -1368 | 3.001 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 543 | -487 | 1.898 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 370 | -211 | 1.572 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 63 | -27 | 1.428 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1037 | -1978 | 2.907 | |
CH2CCH2 | allene | 8 | E | 3086 | 1422 | -1664 | 2.169 | |
C3H6O | Oxetane | 12 | A2 | 986 | 795 | -191 | 1.241 | |
C3H6O | Oxetane | 18 | B1 | 90 | -84 | -174 | -1.068 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 980 | -248 | 1.254 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -115 | -176 | -0.529 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -220 | -444 | -1.018 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2430 | 4.748 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 251 | -75 | 1.299 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 732 | -264 | 1.361 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 231 | -219 | 1.944 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 236 | -101 | 1.426 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 389 | 132 | 0.660 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.286 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 603 | -144 | 1.239 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 391 | -114 | 1.291 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 101 | -270 | 3.671 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 485 | -121 | 1.250 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.561 |
HCCN | cyanomethylene | 5 | Π | 129 | -475 | -603 | -0.272 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.656 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -138 | -540 | -2.919 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 579 | -139 | 1.240 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 603 | -429 | 1.710 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 973 | 326 | 0.665 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 460 | -447 | 1.973 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 852 | 360 | 0.577 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 305 | -113 | 1.369 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 626 | -478 | 1.763 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -76 | -185 | -1.426 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 193 | 82 | 0.578 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -159 | -355 | -1.234 | |
C3 | carbon trimer | 3 | Πu | 63 | -179 | -242 | -0.355 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -236 | -559 | -1.369 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -122 | -282 | -1.316 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 531 | 250 | 0.529 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1581 | -602 | 1.380 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2187 | 586 | 0.732 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.260 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 625 | -184 | 1.295 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 659 | -168 | 1.255 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 547 | -238 | 1.436 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 223 | -336 | 2.501 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.714 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 357 | -90 | 1.251 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 592 | 352 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.352 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1047 | -362 | 1.346 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 460 | 152 | 0.670 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 278 | -214 | 1.771 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.682 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.395 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2992 | 784 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2141 | 520 | 0.757 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 484 | -308 | 1.636 | |
ONNO | NO dimer | 3 | A1 | 135 | 209 | 75 | 0.643 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 203 | 86 | 0.576 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 76 | -24 | 1.309 |