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

M06-2X/aug-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 2731 2731   161 A1   2570 1
2 A1 2714 2714   144 A1   2570 2
3 A1 2624 2624   149 A1   2475 3
4 A1 2275 2275   180 A1   2095 4
5 A1 1591 1591   147 A1   1444 5
6 A1 1178 1178   -77 A1   1255 6
7 A1 996 996   -149 A1   1145 7
8 A1 860 860   -105 A1   965 10
9 A1 815 815   -93 A1   908 8
10 A1 678 678   -149 A1   827 11
11 A1 590 590   -195 A1   785 9
12 A1 235 235   -324 A1   559 12
13 A2 2303 2303   153 A2   2150 13
14 A2 1492 1492   184 A2   1308 14
15 A2 1065 1065   -52 A2   1117 15
16 A2 1026 1026   3 A2   1023 16
17 A2 902 902   34 A2   868 17
18 A2 695 695   -42 A2   737 18
19 A2 417 417   -245 A2   662 19
20 B1 2720 2720   150 B1   2570 20
21 B1 2274 2274   124 B1   2150 21
22 B1 1545 1545   221 B1   1324 22
23 B1 1080 1080   -116 B1   1196 23
24 B1 1007 1007   41 B1   966 24
25 B1 910 910   64 B1   846 25
26 B1 745 745           
27 B1 594 594           
28 B2 2716 2716   146 B2   2570 28
29 B2 2619 2619   144 B2   2475 29
30 B2 2293 2293   143 B2   2150 30
31 B2 1347 1347   -41 B2   1388 31
32 B2 1160 1160   20 B2   1140 33
33 B2 928 928   -136 B2   1064 32
34 B2 879 879   -19 B2   898 34
35 B2 553 553   81 B2   472 35
36 B2 377 377   141 B2   236 36
The calculated vibrational frequencies were scaled by 1

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.