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

B3PW91/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 2698 2603   33 A1   2570 1
2 A1 2672 2578   8 A1   2570 2
3 A1 2576 2485   10 A1   2475 3
4 A1 2215 2137   42 A1   2095 4
5 A1 1567 1512   68 A1   1444 5
6 A1 1149 1108   -147 A1   1255 6
7 A1 966 933   -212 A1   1145 7
8 A1 846 816   -149 A1   965 10
9 A1 795 767   -141 A1   908 8
10 A1 660 636   -191 A1   827 11
11 A1 577 556   -229 A1   785 9
12 A1 206 199   -360 A1   559 12
13 A2 2256 2177   27 A2   2150 13
14 A2 1473 1421   113 A2   1308 14
15 A2 1041 1004   -113 A2   1117 15
16 A2 1005 970   -53 A2   1023 16
17 A2 896 865   -3 A2   868 17
18 A2 694 670   -67 A2   737 18
19 A2 410 395   -267 A2   662 19
20 B1 2690 2596   26 B1   2570 20
21 B1 2224 2146   -4 B1   2150 21
22 B1 1527 1474   150 B1   1324 22
23 B1 1057 1020   -176 B1   1196 23
24 B1 969 935   -31 B1   966 24
25 B1 894 863   17 B1   846 25
26 B1 735 709           
27 B1 576 556           
28 B2 2673 2579   9 B2   2570 28
29 B2 2572 2482   7 B2   2475 29
30 B2 2240 2162   12 B2   2150 30
31 B2 1321 1275   -113 B2   1388 31
32 B2 1133 1093   -47 B2   1140 33
33 B2 913 881   -183 B2   1064 32
34 B2 865 835   -63 B2   898 34
35 B2 535 517   45 B2   472 35
36 B2 346 334   98 B2   236 36
The calculated vibrational frequencies were scaled by 0.965

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.