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

HSEh1PBE/cc-pVTZ

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 2697 2593   23 A1   2570 1
2 A1 2665 2562   -8 A1   2570 2
3 A1 2577 2477   2 A1   2475 3
4 A1 2226 2140   45 A1   2095 4
5 A1 1587 1525   81 A1   1444 5
6 A1 1165 1120   -135 A1   1255 6
7 A1 979 940   -205 A1   1145 7
8 A1 855 822   -143 A1   965 10
9 A1 807 775   -133 A1   908 8
10 A1 669 643   -184 A1   827 11
11 A1 595 572   -213 A1   785 9
12 A1 203 196   -363 A1   559 12
13 A2 2268 2180   30 A2   2150 13
14 A2 1495 1437   129 A2   1308 14
15 A2 1065 1023   -94 A2   1117 15
16 A2 1023 983   -40 A2   1023 16
17 A2 921 885   17 A2   868 17
18 A2 707 679   -58 A2   737 18
19 A2 416 400   -262 A2   662 19
20 B1 2690 2586   16 B1   2570 20
21 B1 2238 2151   1 B1   2150 21
22 B1 1539 1479   155 B1   1324 22
23 B1 1078 1036   -160 B1   1196 23
24 B1 991 953   -13 B1   966 24
25 B1 913 878   32 B1   846 25
26 B1 743 714           
27 B1 592 569           
28 B2 2667 2563   -7 B2   2570 28
29 B2 2574 2474   -1 B2   2475 29
30 B2 2249 2162   12 B2   2150 30
31 B2 1342 1290   -98 B2   1388 31
32 B2 1151 1107   -33 B2   1140 33
33 B2 928 892   -172 B2   1064 32
34 B2 882 847   -51 B2   898 34
35 B2 563 541   69 B2   472 35
36 B2 352 338   102 B2   236 36
The calculated vibrational frequencies were scaled by 0.9611

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.