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

LSDA/aug-cc-pVTZ

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 2645 2620   50 A1   2570 1
2 A1 2608 2583   13 A1   2570 2
3 A1 2510 2486   11 A1   2475 3
4 A1 2156 2136   41 A1   2095 4
5 A1 1572 1557   113 A1   1444 5
6 A1 1109 1099   -156 A1   1255 6
7 A1 946 937   -208 A1   1145 7
8 A1 838 830   -135 A1   965 10
9 A1 782 774   -134 A1   908 8
10 A1 646 640   -187 A1   827 11
11 A1 620 614   -171 A1   785 9
12 A1 195 194   -365 A1   559 12
13 A2 2211 2191   41 A2   2150 13
14 A2 1497 1483   175 A2   1308 14
15 A2 1017 1008   -109 A2   1117 15
16 A2 965 956   -67 A2   1023 16
17 A2 901 892   24 A2   868 17
18 A2 722 715   -22 A2   737 18
19 A2 410 406   -256 A2   662 19
20 B1 2640 2616   46 B1   2570 20
21 B1 2187 2167   17 B1   2150 21
22 B1 1513 1499   175 B1   1324 22
23 B1 1019 1009   -187 B1   1196 23
24 B1 948 939   -27 B1   966 24
25 B1 877 869   23 B1   846 25
26 B1 697 691           
27 B1 601 595           
28 B2 2611 2586   16 B2   2570 28
29 B2 2510 2486   11 B2   2475 29
30 B2 2183 2163   13 B2   2150 30
31 B2 1343 1330   -58 B2   1388 31
32 B2 1098 1088   -52 B2   1140 33
33 B2 891 882   -182 B2   1064 32
34 B2 834 826   -72 B2   898 34
35 B2 634 628   156 B2   472 35
36 B2 326 323   87 B2   236 36
The calculated vibrational frequencies were scaled by 0.9906

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.