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Compare vibrational frequencies in CCCBDB for CH3PHCH3 (dimethylphosphine)

MP2/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' 3148 3039   64 A'   2975 CH3 Asym str
2 A' 3140 3031   56 A'   2975 CH3 Asym str
3 A' 3027 2922   4 A'   2918 CH3 sym str
4 A' 2274 2195   -93 A'   2288 PH str
5 A' 1514 1462   15 A'   1447 CH3 asym def
6 A' 1507 1454   20 A'   1434 CH3 asym def
7 A' 1413 1364   67 A'   1297 CH3 sym def
8 A' 1062 1025   18 A'   1007 PH ip bend
9 A' 1016 981   -5 A'   986 CH3 rock
10 A' 732 707   -7 A'   714 CH3 wag
11 A' 634 612   -48 A'   660 PC2 sym str
12 A' 251 243   -18 A'   261 PC2 deform
13 A' 177 170   -21 A'   191 CH3 torsion
14 A" 3148 3039   54 A"   2985 CH3 aym str
15 A" 3141 3032   47 A"   2985 CH3 aym str
16 A" 3030 2924   1 A"   2923 CH3 sym str
17 A" 1504 1452   9 A"   1443 CH3 asym def
18 A" 1494 1442   19 A"   1423 CH3 aysm def
19 A" 1393 1344   60 A"   1284 CH3 sym def
20 A" 1058 1021   9 A"   1012 PH oop bend
21 A" 893 862   44 A"   818 CH3 rock
22 A" 750 724   -1 A"   725 CH3 wag
23 A" 682 658   -45 A"   703 PC2 asym str
24 A" 138 133   -51 A"   184 CH3 torsion
The calculated vibrational frequencies were scaled by 0.9653

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.