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

B3LYP/6-31G*

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 2721 2613   43 A1   2570 1
2 A1 2706 2599   29 A1   2570 2
3 A1 2620 2516   41 A1   2475 3
4 A1 2257 2168   73 A1   2095 4
5 A1 1579 1517   73 A1   1444 5
6 A1 1187 1140   -115 A1   1255 6
7 A1 1021 981   -164 A1   1145 7
8 A1 864 830   -135 A1   965 10
9 A1 807 775   -133 A1   908 8
10 A1 683 656   -171 A1   827 11
11 A1 561 539   -246 A1   785 9
12 A1 212 203   -356 A1   559 12
13 A2 2283 2193   43 A2   2150 13
14 A2 1462 1404   96 A2   1308 14
15 A2 1102 1058   -59 A2   1117 15
16 A2 1044 1003   -20 A2   1023 16
17 A2 911 875   7 A2   868 17
18 A2 678 651   -86 A2   737 18
19 A2 416 399   -263 A2   662 19
20 B1 2713 2606   36 B1   2570 20
21 B1 2260 2171   21 B1   2150 21
22 B1 1536 1475   151 B1   1324 22
23 B1 1120 1076   -120 B1   1196 23
24 B1 1027 986   20 B1   966 24
25 B1 921 884   38 B1   846 25
26 B1 770 739           
27 B1 571 548           
28 B2 2708 2600   30 B2   2570 28
29 B2 2615 2511   36 B2   2475 29
30 B2 2274 2183   33 B2   2150 30
31 B2 1332 1279   -109 B2   1388 31
32 B2 1171 1125   -15 B2   1140 33
33 B2 955 917   -147 B2   1064 32
34 B2 888 853   -45 B2   898 34
35 B2 467 448   -24 B2   472 35
36 B2 357 343   107 B2   236 36
The calculated vibrational frequencies were scaled by 0.9603

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.