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Bad vibrational frequency predictions

19 02 11 15 45

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-pV(T+d)Z
Calculated values were scaled by 0.964.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.298
C4H10O Ethoxy ethane 20 A2 137 102 -35 1.345
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.249
CH3CONH2 Acetamide 20 A 259 164 -95 1.580
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.305
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.689
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH2Cl2 Methylene chloride 1 A1 2999 272 -2727 11.017
CH2Cl2 Methylene chloride 2 A1 1467 694 -773 2.114
CH2Cl2 Methylene chloride 3 A1 717 1404 687 0.511
CH2Cl2 Methylene chloride 4 A1 282 3006 2724 0.094
CH2Cl2 Methylene chloride 6 B1 3040 868 -2172 3.501
CH2Cl2 Methylene chloride 7 B1 898 3078 2180 0.292
CH2Cl2 Methylene chloride 8 B2 1268 723 -545 1.755
CH2Cl2 Methylene chloride 9 B2 758 1238 480 0.612
CHONH2 formamide 12 torsion A" 289 212 -77 1.365
CH3COOCH3 methyl acetate 27 torsion A" 110 39 -71 2.838
C5H8 Cyclopentene 18 torsion A' 254 133 -121 1.912
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.273
C2H3NO3 Oxamic acid 17 A" 815 653 -162 1.248
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.520
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.263
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
CH3ONO Methyl nitrite 15 torsion A" 186 112 -74 1.659
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.307
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.342
CH2OH Hydroxymethyl radical 9 torsion A 234 400 166 0.585
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 148 -116 1.778
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.620
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.260
N2O3 Dinitrogen trioxide 9 torsion A" 63 137 74 0.459
NO3 Nitrogen trioxide 3 E' 1492 1119 -374 1.334
NO3 Nitrogen trioxide 4 E' 360 215 -145 1.678
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.658
H2POH Phosphinous acid 9 A" 375 261 -114 1.436
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.611