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Compare vibrational frequencies in CCCBDB for B4H10 (Tetraborane(10))

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 A1 2737 2642   72 A1   2570 1
2 A1 2714 2620   50 A1   2570 2
3 A1 2593 2503   28 A1   2475 3
4 A1 2201 2125   30 A1   2095 4
5 A1 1483 1431   -13 A1   1444 5
6 A1 1150 1110   -145 A1   1255 6
7 A1 1030 994   -151 A1   1145 7
8 A1 863 833   -132 A1   965 10
9 A1 786 759   -149 A1   908 8
10 A1 711 687   -140 A1   827 11
11 A1 548 529   -256 A1   785 9
12 A1 241 232   -327 A1   559 12
13 A2 2227 2150   -0 A2   2150 13
14 A2 1410 1361   53 A2   1308 14
15 A2 1108 1069   -48 A2   1117 15
16 A2 1054 1018   -5 A2   1023 16
17 A2 877 847   -21 A2   868 17
18 A2 656 633   -104 A2   737 18
19 A2 428 413   -249 A2   662 19
20 B1 2724 2629   59 B1   2570 20
21 B1 2186 2110   -40 B1   2150 21
22 B1 1462 1412   88 B1   1324 22
23 B1 1126 1087   -109 B1   1196 23
24 B1 1048 1012   46 B1   966 24
25 B1 915 883   37 B1   846 25
26 B1 768 741           
27 B1 562 543           
28 B2 2712 2618   48 B2   2570 28
29 B2 2589 2499   24 B2   2475 29
30 B2 2230 2152   2 B2   2150 30
31 B2 1282 1237   -151 B2   1388 31
32 B2 1130 1091   -49 B2   1140 33
33 B2 959 926   -138 B2   1064 32
34 B2 831 802   -96 B2   898 34
35 B2 443 428   -44 B2   472 35
36 B2 343 331   95 B2   236 36
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.