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

LSDA/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 2642 2609   39 A1   2570 1
2 A1 2605 2573   3 A1   2570 2
3 A1 2507 2476   1 A1   2475 3
4 A1 2152 2126   31 A1   2095 4
5 A1 1562 1542   98 A1   1444 5
6 A1 1107 1094   -161 A1   1255 6
7 A1 945 933   -212 A1   1145 7
8 A1 840 830   -135 A1   965 10
9 A1 781 772   -136 A1   908 8
10 A1 647 639   -188 A1   827 11
11 A1 618 610   -175 A1   785 9
12 A1 198 196   -363 A1   559 12
13 A2 2208 2181   31 A2   2150 13
14 A2 1487 1469   161 A2   1308 14
15 A2 1022 1009   -108 A2   1117 15
16 A2 965 953   -70 A2   1023 16
17 A2 903 892   24 A2   868 17
18 A2 719 710   -27 A2   737 18
19 A2 408 403   -259 A2   662 19
20 B1 2637 2604   34 B1   2570 20
21 B1 2182 2156   6 B1   2150 21
22 B1 1505 1487   163 B1   1324 22
23 B1 1023 1010   -186 B1   1196 23
24 B1 954 942   -24 B1   966 24
25 B1 877 867   21 B1   846 25
26 B1 695 686           
27 B1 601 593           
28 B2 2608 2576   6 B2   2570 28
29 B2 2507 2476   1 B2   2475 29
30 B2 2180 2154   4 B2   2150 30
31 B2 1333 1317   -71 B2   1388 31
32 B2 1095 1081   -59 B2   1140 33
33 B2 886 875   -189 B2   1064 32
34 B2 832 822   -76 B2   898 34
35 B2 627 619   147 B2   472 35
36 B2 328 324   88 B2   236 36
The calculated vibrational frequencies were scaled by 0.9877

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.