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Compare vibrational frequencies in CCCBDB for CH3PHCH3 (dimethylphosphine)

B3LYP/SDD

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A' 3161 3039   64 A'   2975 CH3 Asym str
2 A' 3157 3035   60 A'   2975 CH3 Asym str
3 A' 3052 2934   16 A'   2918 CH3 sym str
4 A' 2230 2144   -144 A'   2288 PH str
5 A' 1506 1448   1 A'   1447 CH3 asym def
6 A' 1505 1447   13 A'   1434 CH3 asym def
7 A' 1381 1327   30 A'   1297 CH3 sym def
8 A' 1047 1006   -1 A'   1007 PH ip bend
9 A' 1012 973   -13 A'   986 CH3 rock
10 A' 731 703   -11 A'   714 CH3 wag
11 A' 628 603   -57 A'   660 PC2 sym str
12 A' 248 238   -23 A'   261 PC2 deform
13 A' 174 167   -24 A'   191 CH3 torsion
14 A" 3161 3038   53 A"   2985 CH3 aym str
15 A" 3156 3034   49 A"   2985 CH3 aym str
16 A" 3053 2935   12 A"   2923 CH3 sym str
17 A" 1497 1439   -4 A"   1443 CH3 asym def
18 A" 1492 1435   12 A"   1423 CH3 aysm def
19 A" 1363 1310   26 A"   1284 CH3 sym def
20 A" 1043 1003   -9 A"   1012 PH oop bend
21 A" 883 849   31 A"   818 CH3 rock
22 A" 753 724   -1 A"   725 CH3 wag
23 A" 676 650   -53 A"   703 PC2 asym str
24 A" 153 147   -37 A"   184 CH3 torsion
The calculated vibrational frequencies were scaled by 0.9613

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.