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

B2PLYP=FULL/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 2707 2707   137 A1   2570 1
2 A1 2687 2687   117 A1   2570 2
3 A1 2599 2599   124 A1   2475 3
4 A1 2247 2247   152 A1   2095 4
5 A1 1573 1573   129 A1   1444 5
6 A1 1188 1188   -67 A1   1255 6
7 A1 1023 1023   -122 A1   1145 7
8 A1 866 866   -99 A1   965 10
9 A1 813 813   -95 A1   908 8
10 A1 689 689   -138 A1   827 11
11 A1 573 573   -212 A1   785 9
12 A1 223 223   -336 A1   559 12
13 A2 2281 2281   131 A2   2150 13
14 A2 1462 1462   154 A2   1308 14
15 A2 1102 1102   -15 A2   1117 15
16 A2 1043 1043   20 A2   1023 16
17 A2 926 926   58 A2   868 17
18 A2 687 687   -50 A2   737 18
19 A2 418 418   -244 A2   662 19
20 B1 2697 2697   127 B1   2570 20
21 B1 2250 2250   100 B1   2150 21
22 B1 1525 1525   201 B1   1324 22
23 B1 1121 1121   -75 B1   1196 23
24 B1 1033 1033   67 B1   966 24
25 B1 931 931   85 B1   846 25
26 B1 771 771           
27 B1 578 578           
28 B2 2689 2689   119 B2   2570 28
29 B2 2595 2595   120 B2   2475 29
30 B2 2268 2268   118 B2   2150 30
31 B2 1327 1327   -61 B2   1388 31
32 B2 1170 1170   30 B2   1140 33
33 B2 952 952   -112 B2   1064 32
34 B2 886 886   -12 B2   898 34
35 B2 494 494   22 B2   472 35
36 B2 363 363   127 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.