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

MP2=FULL/3-21G*

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 2783 2638   68 A1   2570 1
2 A1 2768 2624   54 A1   2570 2
3 A1 2661 2522   47 A1   2475 3
4 A1 2300 2180   85 A1   2095 4
5 A1 1552 1472   28 A1   1444 5
6 A1 1227 1164   -91 A1   1255 6
7 A1 1087 1031   -114 A1   1145 7
8 A1 864 819   -146 A1   965 10
9 A1 825 782   -126 A1   908 8
10 A1 758 719   -108 A1   827 11
11 A1 591 561   -224 A1   785 9
12 A1 265 251   -308 A1   559 12
13 A2 2323 2202   52 A2   2150 13
14 A2 1453 1378   70 A2   1308 14
15 A2 1169 1108   -9 A2   1117 15
16 A2 1056 1001   -22 A2   1023 16
17 A2 930 882   14 A2   868 17
18 A2 670 635   -102 A2   737 18
19 A2 452 429   -233 A2   662 19
20 B1 2776 2631   61 B1   2570 20
21 B1 2296 2177   27 B1   2150 21
22 B1 1502 1424   100 B1   1324 22
23 B1 1183 1121   -75 B1   1196 23
24 B1 1058 1003   37 B1   966 24
25 B1 962 912   66 B1   846 25
26 B1 786 746           
27 B1 580 550           
28 B2 2770 2626   56 B2   2570 28
29 B2 2658 2520   45 B2   2475 29
30 B2 2308 2188   38 B2   2150 30
31 B2 1317 1249   -139 B2   1388 31
32 B2 1199 1137   -3 B2   1140 33
33 B2 949 899   -165 B2   1064 32
34 B2 875 830   -68 B2   898 34
35 B2 499 473   1 B2   472 35
36 B2 383 363   127 B2   236 36
The calculated vibrational frequencies were scaled by 0.948

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.