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

B3LYP/3-21G*

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 2758 2653   83 A1   2570 1
2 A1 2744 2640   70 A1   2570 2
3 A1 2648 2547   72 A1   2475 3
4 A1 2245 2160   65 A1   2095 4
5 A1 1547 1488   44 A1   1444 5
6 A1 1189 1143   -112 A1   1255 6
7 A1 1028 989   -156 A1   1145 7
8 A1 858 825   -140 A1   965 10
9 A1 819 788   -120 A1   908 8
10 A1 708 681   -146 A1   827 11
11 A1 572 550   -235 A1   785 9
12 A1 243 234   -325 A1   559 12
13 A2 2262 2176   26 A2   2150 13
14 A2 1439 1384   76 A2   1308 14
15 A2 1133 1090   -27 A2   1117 15
16 A2 1058 1018   -5 A2   1023 16
17 A2 910 875   7 A2   868 17
18 A2 662 637   -100 A2   737 18
19 A2 414 398   -264 A2   662 19
20 B1 2749 2644   74 B1   2570 20
21 B1 2244 2159   9 B1   2150 21
22 B1 1506 1449   125 B1   1324 22
23 B1 1150 1106   -90 B1   1196 23
24 B1 1059 1018   52 B1   966 24
25 B1 935 899   53 B1   846 25
26 B1 756 727           
27 B1 575 553           
28 B2 2747 2643   73 B2   2570 28
29 B2 2645 2544   69 B2   2475 29
30 B2 2253 2167   17 B2   2150 30
31 B2 1313 1263   -125 B2   1388 31
32 B2 1168 1124   -16 B2   1140 33
33 B2 929 894   -170 B2   1064 32
34 B2 873 839   -59 B2   898 34
35 B2 468 450   -22 B2   472 35
36 B2 384 369   133 B2   236 36
The calculated vibrational frequencies were scaled by 0.962

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.