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

MP4/6-31G*

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 2737 2613   43 A1   2570 1
2 A1 2716 2593   23 A1   2570 2
3 A1 2623 2504   29 A1   2475 3
4 A1 2299 2195   100 A1   2095 4
5 A1 1610 1537   93 A1   1444 5
6 A1 1205 1151   -104 A1   1255 6
7 A1 1058 1011   -134 A1   1145 7
8 A1 887 847   -118 A1   965 10
9 A1 830 792   -116 A1   908 8
10 A1 713 680   -147 A1   827 11
11 A1 595 568   -217 A1   785 9
12 A1 237 227   -332 A1   559 12
13 A2 2336 2231   81 A2   2150 13
14 A2 1508 1439   131 A2   1308 14
15 A2 1127 1076   -41 A2   1117 15
16 A2 1048 1001   -22 A2   1023 16
17 A2 948 906   38 A2   868 17
18 A2 706 674   -63 A2   737 18
19 A2 438 418   -244 A2   662 19
20 B1 2729 2606   36 B1   2570 20
21 B1 2301 2197   47 B1   2150 21
22 B1 1565 1494   170 B1   1324 22
23 B1 1148 1096   -100 B1   1196 23
24 B1 1041 994   28 B1   966 24
25 B1 944 902   56 B1   846 25
26 B1 790 754           
27 B1 600 572           
28 B2 2717 2594   24 B2   2570 28
29 B2 2620 2501   26 B2   2475 29
30 B2 2322 2217   67 B2   2150 30
31 B2 1359 1298   -90 B2   1388 31
32 B2 1187 1133   -7 B2   1140 33
33 B2 974 930   -134 B2   1064 32
34 B2 909 868   -30 B2   898 34
35 B2 518 495   23 B2   472 35
36 B2 382 364   128 B2   236 36
The calculated vibrational frequencies were scaled by 0.9548

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.