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

B1B95/6-311G*

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 2701 2589   19 A1   2570 1
2 A1 2674 2563   -7 A1   2570 2
3 A1 2586 2479   4 A1   2475 3
4 A1 2245 2152   57 A1   2095 4
5 A1 1589 1523   79 A1   1444 5
6 A1 1170 1121   -134 A1   1255 6
7 A1 997 955   -190 A1   1145 7
8 A1 864 828   -137 A1   965 10
9 A1 812 778   -130 A1   908 8
10 A1 677 649   -178 A1   827 11
11 A1 597 572   -213 A1   785 9
12 A1 221 211   -348 A1   559 12
13 A2 2286 2191   41 A2   2150 13
14 A2 1485 1423   115 A2   1308 14
15 A2 1087 1042   -75 A2   1117 15
16 A2 1025 982   -41 A2   1023 16
17 A2 920 882   14 A2   868 17
18 A2 705 675   -62 A2   737 18
19 A2 401 384   -278 A2   662 19
20 B1 2692 2581   11 B1   2570 20
21 B1 2249 2156   6 B1   2150 21
22 B1 1534 1470   146 B1   1324 22
23 B1 1099 1054   -142 B1   1196 23
24 B1 1020 977   11 B1   966 24
25 B1 917 879   33 B1   846 25
26 B1 745 715           
27 B1 599 574           
28 B2 2675 2565   -5 B2   2570 28
29 B2 2583 2476   1 B2   2475 29
30 B2 2271 2177   27 B2   2150 30
31 B2 1348 1292   -96 B2   1388 31
32 B2 1153 1105   -35 B2   1140 33
33 B2 924 886   -178 B2   1064 32
34 B2 877 840   -58 B2   898 34
35 B2 551 528   56 B2   472 35
36 B2 343 329   93 B2   236 36
The calculated vibrational frequencies were scaled by 0.9586

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.