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

TPSSh/6-311G*

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 2693 2594   24 A1   2570 1
2 A1 2674 2575   5 A1   2570 2
3 A1 2587 2492   17 A1   2475 3
4 A1 2233 2151   56 A1   2095 4
5 A1 1572 1514   70 A1   1444 5
6 A1 1177 1134   -121 A1   1255 6
7 A1 1010 973   -172 A1   1145 7
8 A1 853 822   -143 A1   965 10
9 A1 804 774   -134 A1   908 8
10 A1 675 650   -177 A1   827 11
11 A1 568 547   -238 A1   785 9
12 A1 200 193   -366 A1   559 12
13 A2 2265 2182   32 A2   2150 13
14 A2 1454 1401   93 A2   1308 14
15 A2 1092 1052   -65 A2   1117 15
16 A2 1035 997   -26 A2   1023 16
17 A2 903 869   1 A2   868 17
18 A2 684 659   -78 A2   737 18
19 A2 396 381   -281 A2   662 19
20 B1 2684 2585   15 B1   2570 20
21 B1 2234 2151   1 B1   2150 21
22 B1 1520 1464   140 B1   1324 22
23 B1 1112 1071   -125 B1   1196 23
24 B1 1021 983   17 B1   966 24
25 B1 919 886   40 B1   846 25
26 B1 758 730           
27 B1 577 556           
28 B2 2676 2577   7 B2   2570 28
29 B2 2584 2489   14 B2   2475 29
30 B2 2253 2170   20 B2   2150 30
31 B2 1332 1283   -105 B2   1388 31
32 B2 1163 1120   -20 B2   1140 33
33 B2 936 902   -162 B2   1064 32
34 B2 876 843   -55 B2   898 34
35 B2 485 467   -5 B2   472 35
36 B2 337 324   88 B2   236 36
The calculated vibrational frequencies were scaled by 0.9632

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.