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

BLYP/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 2702 2684   114 A1   2570 1
2 A1 2690 2672   102 A1   2570 2
3 A1 2595 2578   103 A1   2475 3
4 A1 2180 2165   70 A1   2095 4
5 A1 1498 1488   44 A1   1444 5
6 A1 1160 1153   -102 A1   1255 6
7 A1 999 993   -152 A1   1145 7
8 A1 833 828   -137 A1   965 10
9 A1 795 790   -118 A1   908 8
10 A1 686 682   -145 A1   827 11
11 A1 552 548   -237 A1   785 9
12 A1 235 234   -325 A1   559 12
13 A2 2194 2180   30 A2   2150 13
14 A2 1384 1375   67 A2   1308 14
15 A2 1102 1095   -22 A2   1117 15
16 A2 1031 1024   1 A2   1023 16
17 A2 874 868   0 A2   868 17
18 A2 643 639   -98 A2   737 18
19 A2 398 395   -267 A2   662 19
20 B1 2693 2675   105 B1   2570 20
21 B1 2181 2167   17 B1   2150 21
22 B1 1453 1444   120 B1   1324 22
23 B1 1119 1112   -84 B1   1196 23
24 B1 1030 1023   57 B1   966 24
25 B1 907 901   55 B1   846 25
26 B1 732 727           
27 B1 551 548           
28 B2 2693 2675   105 B2   2570 28
29 B2 2592 2575   100 B2   2475 29
30 B2 2186 2171   21 B2   2150 30
31 B2 1273 1265   -123 B2   1388 31
32 B2 1139 1132   -8 B2   1140 33
33 B2 901 896   -168 B2   1064 32
34 B2 848 843   -55 B2   898 34
35 B2 444 441   -31 B2   472 35
36 B2 371 368   132 B2   236 36
The calculated vibrational frequencies were scaled by 0.9935

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.