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/cc-pVTZ
Calculated values were scaled by 0.9412.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 291 | 91 | 0.687 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -105 | -394 | -2.749 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.296 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 402 | -1040 | 3.583 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 807 | -344 | 1.426 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2940 | 2669 | 0.092 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 186 | -2774 | 15.946 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 240 | -2720 | 12.354 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 639 | -807 | 2.264 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 732 | -712 | 1.972 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1417 | 691 | 0.512 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1423 | 793 | 0.443 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2945 | 2694 | 0.085 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2954 | 2752 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 106 | -2904 | 28.368 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 728 | -2282 | 4.135 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 936 | -323 | 1.345 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 2997 | 2234 | 0.255 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3020 | 2897 | 0.041 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.768 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 60 | 33 | 0.450 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 154 | 95 | 0.384 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 282 | -111 | 1.394 | |
C3H6O | Oxetane | 18 | B1 | 90 | 27 | -63 | 3.322 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -45 | -106 | -1.343 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.618 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.338 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 182 | -268 | 2.478 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 468 | -139 | 1.296 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.584 |
HCCN | cyanomethylene | 5 | Π | 129 | -377 | -506 | -0.342 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.660 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.302 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 83 | -319 | 4.842 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 880 | -911 | 2.035 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 646 | -386 | 1.598 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1035 | 388 | 0.625 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 492 | -415 | 1.843 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 956 | 464 | 0.515 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 36 | -36 | 2.025 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 741 | -363 | 1.490 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 90 | -107 | 2.191 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 578 | 297 | 0.486 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1541 | -642 | 1.417 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2132 | 531 | 0.751 | |
Br3- | tribromide anion | 2 | Σu | 214 | 164 | -50 | 1.307 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.455 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.602 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 392 | -270 | 1.689 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 215 | -112 | 1.520 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 485 | 177 | 0.635 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.648 | |
F3- | trifluoride anion | 2 | Σu | 550 | 409 | -141 | 1.345 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 256 | -119 | 1.466 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 22 | -26 | 2.185 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2933 | 725 | 0.753 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2192 | 571 | 0.739 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 482 | -1045 | 3.169 | |
ONNO | NO dimer | 2 | A1 | 239 | 366 | 126 | 0.654 | |
ONNO | NO dimer | 3 | A1 | 135 | 318 | 184 | 0.422 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 212 | 95 | 0.553 |
ONNO | NO dimer | 6 | B2 | 429 | 713 | 284 | 0.602 |