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

B2PLYP=FULL/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 2779 2645   75 A1   2570 1
2 A1 2765 2633   63 A1   2570 2
3 A1 2664 2537   62 A1   2475 3
4 A1 2278 2169   74 A1   2095 4
5 A1 1559 1484   40 A1   1444 5
6 A1 1208 1150   -105 A1   1255 6
7 A1 1057 1007   -138 A1   1145 7
8 A1 864 822   -143 A1   965 10
9 A1 825 786   -122 A1   908 8
10 A1 730 695   -132 A1   827 11
11 A1 579 551   -234 A1   785 9
12 A1 253 241   -318 A1   559 12
13 A2 2295 2185   35 A2   2150 13
14 A2 1455 1385   77 A2   1308 14
15 A2 1154 1098   -19 A2   1117 15
16 A2 1064 1013   -10 A2   1023 16
17 A2 920 876   8 A2   868 17
18 A2 665 633   -104 A2   737 18
19 A2 430 410   -252 A2   662 19
20 B1 2770 2637   67 B1   2570 20
21 B1 2275 2166   16 B1   2150 21
22 B1 1516 1444   120 B1   1324 22
23 B1 1170 1114   -82 B1   1196 23
24 B1 1065 1014   48 B1   966 24
25 B1 949 904   58 B1   846 25
26 B1 773 736           
27 B1 578 551           
28 B2 2767 2635   65 B2   2570 28
29 B2 2662 2534   59 B2   2475 29
30 B2 2285 2175   25 B2   2150 30
31 B2 1324 1260   -128 B2   1388 31
32 B2 1185 1128   -12 B2   1140 33
33 B2 944 899   -165 B2   1064 32
34 B2 877 835   -63 B2   898 34
35 B2 476 453   -19 B2   472 35
36 B2 384 365   129 B2   236 36
The calculated vibrational frequencies were scaled by 0.952

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.