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

PBEPBE/aug-cc-pVDZ

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 2632 2616   46 A1   2570 1
2 A1 2599 2584   14 A1   2570 2
3 A1 2508 2493   18 A1   2475 3
4 A1 2144 2131   36 A1   2095 4
5 A1 1525 1516   72 A1   1444 5
6 A1 1123 1116   -139 A1   1255 6
7 A1 937 932   -213 A1   1145 7
8 A1 825 820   -145 A1   965 10
9 A1 787 782   -126 A1   908 8
10 A1 640 636   -191 A1   827 11
11 A1 579 576   -209 A1   785 9
12 A1 206 205   -354 A1   559 12
13 A2 2188 2174   24 A2   2150 13
14 A2 1429 1421   113 A2   1308 14
15 A2 1013 1007   -110 A2   1117 15
16 A2 974 968   -55 A2   1023 16
17 A2 873 868   -0 A2   868 17
18 A2 688 684   -53 A2   737 18
19 A2 402 399   -263 A2   662 19
20 B1 2623 2607   37 B1   2570 20
21 B1 2159 2146   -4 B1   2150 21
22 B1 1473 1464   140 B1   1324 22
23 B1 1023 1017   -179 B1   1196 23
24 B1 937 931   -35 B1   966 24
25 B1 874 869   23 B1   846 25
26 B1 709 705           
27 B1 568 565           
28 B2 2602 2586   16 B2   2570 28
29 B2 2505 2489   14 B2   2475 29
30 B2 2167 2154   4 B2   2150 30
31 B2 1288 1280   -108 B2   1388 31
32 B2 1106 1100   -40 B2   1140 33
33 B2 888 882   -182 B2   1064 32
34 B2 847 842   -56 B2   898 34
35 B2 559 556   84 B2   472 35
36 B2 339 336   100 B2   236 36
The calculated vibrational frequencies were scaled by 0.9939

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.