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

B3PW91/6-311G**

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 2689 2590   20 A1   2570 1
2 A1 2660 2562   -8 A1   2570 2
3 A1 2570 2475   0 A1   2475 3
4 A1 2212 2130   35 A1   2095 4
5 A1 1569 1511   67 A1   1444 5
6 A1 1163 1120   -135 A1   1255 6
7 A1 980 944   -201 A1   1145 7
8 A1 853 821   -144 A1   965 10
9 A1 804 774   -134 A1   908 8
10 A1 669 644   -183 A1   827 11
11 A1 582 560   -225 A1   785 9
12 A1 206 199   -360 A1   559 12
13 A2 2252 2169   19 A2   2150 13
14 A2 1471 1417   109 A2   1308 14
15 A2 1066 1026   -91 A2   1117 15
16 A2 1022 984   -39 A2   1023 16
17 A2 915 881   13 A2   868 17
18 A2 696 670   -67 A2   737 18
19 A2 415 399   -263 A2   662 19
20 B1 2681 2583   13 B1   2570 20
21 B1 2222 2140   -10 B1   2150 21
22 B1 1523 1467   143 B1   1324 22
23 B1 1080 1040   -156 B1   1196 23
24 B1 994 957   -9 B1   966 24
25 B1 911 877   31 B1   846 25
26 B1 744 716           
27 B1 583 561           
28 B2 2661 2563   -7 B2   2570 28
29 B2 2567 2472   -3 B2   2475 29
30 B2 2234 2152   2 B2   2150 30
31 B2 1326 1277   -111 B2   1388 31
32 B2 1148 1106   -34 B2   1140 33
33 B2 925 890   -174 B2   1064 32
34 B2 878 845   -53 B2   898 34
35 B2 535 515   43 B2   472 35
36 B2 353 340   104 B2   236 36
The calculated vibrational frequencies were scaled by 0.9631

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.