return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 B3PW91/cc-pVDZ
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3COOH Acetic acid 18 A" 93 70 -23 1.335
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
CH3COCH3 Acetone 12 A2 77 3 -74 23.835
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.318
C2H4+ Ethylene cation 4 Au 84 -466 -550 -0.180
CHONH2 formamide 12 A" 289 94 -194 3.062
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.412
C3F8 perfluoropropane 13 A2 276 209 -67 1.320
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.809
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.690
CH3OCHO methyl formate 18 A" 130 104 -26 1.248
C4H8S Thiophene, tetrahydro- 5 A 1464 2955 1491 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2955 1514 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2942 1621 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2941 1665 0.434
C4H8S Thiophene, tetrahydro- 12 A 888 1397 509 0.636
C4H8S Thiophene, tetrahydro- 13 A 829 1306 477 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1278 456 0.643
C4H8S Thiophene, tetrahydro- 15 A 678 1245 567 0.545
C4H8S Thiophene, tetrahydro- 16 A 472 1225 753 0.385
C4H8S Thiophene, tetrahydro- 17 A 290 1186 896 0.244
C5H8 Cyclopentene 18 A' 254 148 -106 1.713
NH2CN cyanamide 5 A' 408 619 211 0.660
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.452
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.683
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.246
C3H6O Oxetane 18 B1 90 60 -30 1.496
HCNO fulminic acid 5 Π 224 91 -133 2.459
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.471
C6H6 Benzvalene 10 A1 996 737 -259 1.352
H2CS- thioformaldehyde anion 4 B1 450 -113 -563 -3.965
SiF2+ Silicon difluoride cation 2 A1 350 255 -95 1.375
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CH3OO methylperoxy radical 12 A" 170 133 -37 1.280
CH3 Methyl radical 2 A2" 606 449 -157 1.351
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 151 -113 1.748
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.620
HCCN cyanomethylene 5 Π 129 -249 -378 -0.518
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
HClO4 perchloric acid 12 A" 191 146 -45 1.308
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.253
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.297
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.427
SF5 Sulfur pentafluoride 9 E 387 310 -78 1.251
C3O Tricarbon monoxide 5 Π 109 162 53 0.672
C3 carbon trimer 3 Πu 63 122 59 0.519
TiO2 Titanium dioxide 1 A1 959 335 -624 2.864
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.262
ClOO chloroperoxy radical 2 A' 414 328 -86 1.263
ClOO chloroperoxy radical 3 A' 201 133 -69 1.516
OPCl Phosphorus oxychloride 2 A' 308 476 168 0.647
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.712
H2OH2O water dimer 8 A' 103 153 50 0.675
H2OH2O water dimer 11 A" 108 178 70 0.606
H2OH2O water dimer 12 A" 88 63 -25 1.407
H2POH Phosphinous acid 9 A" 375 230 -145 1.633
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
ClONO chlorine nitrite 5 A' 270 208 -62 1.296