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

PBEPBE/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 2699 2574   4 A1   2570 1
2 A1 2674 2550   -20 A1   2570 2
3 A1 2574 2455   -20 A1   2475 3
4 A1 2168 2068   -27 A1   2095 4
5 A1 1518 1447   3 A1   1444 5
6 A1 1144 1091   -164 A1   1255 6
7 A1 970 925   -220 A1   1145 7
8 A1 847 807   -158 A1   965 10
9 A1 806 769   -139 A1   908 8
10 A1 683 651   -176 A1   827 11
11 A1 596 569   -216 A1   785 9
12 A1 242 231   -328 A1   559 12
13 A2 2204 2102   -48 A2   2150 13
14 A2 1413 1347   39 A2   1308 14
15 A2 1093 1043   -74 A2   1117 15
16 A2 1020 972   -51 A2   1023 16
17 A2 900 858   -10 A2   868 17
18 A2 680 648   -89 A2   737 18
19 A2 397 379   -283 A2   662 19
20 B1 2692 2566   -4 B1   2570 20
21 B1 2178 2076   -74 B1   2150 21
22 B1 1467 1399   75 B1   1324 22
23 B1 1101 1050   -146 B1   1196 23
24 B1 1029 981   15 B1   966 24
25 B1 902 860   14 B1   846 25
26 B1 710 677           
27 B1 588 561           
28 B2 2677 2553   -17 B2   2570 28
29 B2 2574 2455   -20 B2   2475 29
30 B2 2187 2086   -64 B2   2150 30
31 B2 1284 1224   -164 B2   1388 31
32 B2 1125 1072   -68 B2   1140 33
33 B2 875 834   -230 B2   1064 32
34 B2 861 821   -77 B2   898 34
35 B2 540 515   43 B2   472 35
36 B2 376 358   122 B2   236 36
The calculated vibrational frequencies were scaled by 0.9535

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.