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
PBEPBE/cc-pV(T+d)Z
Calculated values were scaled by 0.9926.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 183 | 70 | 0.619 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.290 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 107 | -30 | 1.275 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 102 | -24 | 1.235 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 120 | -139 | 2.153 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 65 | -28 | 1.435 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 302 | 102 | 0.662 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.301 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 270 | -2729 | 11.094 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 689 | -778 | 2.129 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1395 | 678 | 0.514 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3018 | 2736 | 0.093 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 866 | -2174 | 3.512 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3090 | 2192 | 0.291 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 701 | -567 | 1.810 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1226 | 468 | 0.618 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 190 | -99 | 1.522 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 103 | -27 | 1.258 |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 136 | -118 | 1.868 |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 345 | -76 | 1.220 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 304 | 101 | 0.667 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3472 | 872 | 0.749 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.238 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.234 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.497 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.473 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 141 | -45 | 1.319 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 202 | -68 | 1.336 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 123 | -47 | 1.387 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 414 | 180 | 0.565 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 871 | -265 | 1.305 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 155 | -109 | 1.708 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.503 |
C3H3 | Propargyl radical | 7 | B1 | 490 | 405 | -85 | 1.211 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.299 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 193 | -72 | 1.370 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.472 |
NO3 | Nitrogen trioxide | 3 | E' | 1492 | 1221 | -271 | 1.222 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 209 | -114 | 1.549 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 580 | 299 | 0.485 | |
HSSSH | trisulfane | 5 | A' | 240 | 197 | -43 | 1.215 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 367 | -80 | 1.219 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.710 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -125 | 1.499 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 101 | 53 | 0.475 |