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

TPSSh/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 2739 2628   58 A1   2570 1
2 A1 2721 2610   40 A1   2570 2
3 A1 2632 2526   51 A1   2475 3
4 A1 2275 2182   87 A1   2095 4
5 A1 1601 1536   92 A1   1444 5
6 A1 1193 1145   -110 A1   1255 6
7 A1 1027 985   -160 A1   1145 7
8 A1 863 828   -137 A1   965 10
9 A1 809 776   -132 A1   908 8
10 A1 683 656   -171 A1   827 11
11 A1 571 548   -237 A1   785 9
12 A1 205 197   -362 A1   559 12
13 A2 2304 2210   60 A2   2150 13
14 A2 1484 1423   115 A2   1308 14
15 A2 1111 1066   -51 A2   1117 15
16 A2 1049 1006   -17 A2   1023 16
17 A2 909 872   4 A2   868 17
18 A2 687 659   -78 A2   737 18
19 A2 401 385   -277 A2   662 19
20 B1 2731 2620   50 B1   2570 20
21 B1 2275 2183   33 B1   2150 21
22 B1 1551 1488   164 B1   1324 22
23 B1 1132 1086   -110 B1   1196 23
24 B1 1037 995   29 B1   966 24
25 B1 925 887   41 B1   846 25
26 B1 765 734           
27 B1 584 561           
28 B2 2722 2612   42 B2   2570 28
29 B2 2629 2523   48 B2   2475 29
30 B2 2293 2200   50 B2   2150 30
31 B2 1359 1304   -84 B2   1388 31
32 B2 1178 1130   -10 B2   1140 33
33 B2 952 913   -151 B2   1064 32
34 B2 890 854   -44 B2   898 34
35 B2 483 464   -8 B2   472 35
36 B2 347 333   97 B2   236 36
The calculated vibrational frequencies were scaled by 0.9594

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.