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

B3LYP/cc-pVDZ

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 2687 2606   36 A1   2570 1
2 A1 2669 2589   19 A1   2570 2
3 A1 2577 2500   25 A1   2475 3
4 A1 2213 2146   51 A1   2095 4
5 A1 1554 1508   64 A1   1444 5
6 A1 1156 1121   -134 A1   1255 6
7 A1 975 946   -199 A1   1145 7
8 A1 845 820   -145 A1   965 10
9 A1 792 768   -140 A1   908 8
10 A1 661 642   -185 A1   827 11
11 A1 549 533   -252 A1   785 9
12 A1 213 206   -353 A1   559 12
13 A2 2241 2173   23 A2   2150 13
14 A2 1451 1407   99 A2   1308 14
15 A2 1049 1018   -99 A2   1117 15
16 A2 1011 981   -42 A2   1023 16
17 A2 887 860   -8 A2   868 17
18 A2 672 651   -86 A2   737 18
19 A2 407 395   -267 A2   662 19
20 B1 2678 2598   28 B1   2570 20
21 B1 2216 2150   -0 B1   2150 21
22 B1 1522 1476   152 B1   1324 22
23 B1 1069 1037   -159 B1   1196 23
24 B1 980 951   -15 B1   966 24
25 B1 893 866   20 B1   846 25
26 B1 746 724           
27 B1 560 543           
28 B2 2670 2590   20 B2   2570 28
29 B2 2573 2496   21 B2   2475 29
30 B2 2230 2163   13 B2   2150 30
31 B2 1308 1269   -119 B2   1388 31
32 B2 1139 1105   -35 B2   1140 33
33 B2 919 892   -172 B2   1064 32
34 B2 866 840   -58 B2   898 34
35 B2 469 455   -17 B2   472 35
36 B2 343 333   97 B2   236 36
The calculated vibrational frequencies were scaled by 0.97

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.