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

B2PLYP=FULLultrafine/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 2720 2606   36 A1   2570 1
2 A1 2699 2586   16 A1   2570 2
3 A1 2605 2496   21 A1   2475 3
4 A1 2248 2154   59 A1   2095 4
5 A1 1572 1506   62 A1   1444 5
6 A1 1175 1126   -129 A1   1255 6
7 A1 995 953   -192 A1   1145 7
8 A1 854 818   -147 A1   965 10
9 A1 801 767   -141 A1   908 8
10 A1 674 645   -182 A1   827 11
11 A1 562 538   -247 A1   785 9
12 A1 222 213   -346 A1   559 12
13 A2 2280 2185   35 A2   2150 13
14 A2 1474 1412   104 A2   1308 14
15 A2 1067 1023   -94 A2   1117 15
16 A2 1025 982   -41 A2   1023 16
17 A2 901 863   -5 A2   868 17
18 A2 683 654   -83 A2   737 18
19 A2 415 397   -265 A2   662 19
20 B1 2710 2597   27 B1   2570 20
21 B1 2250 2156   6 B1   2150 21
22 B1 1537 1473   149 B1   1324 22
23 B1 1085 1040   -156 B1   1196 23
24 B1 996 954   -12 B1   966 24
25 B1 908 870   24 B1   846 25
26 B1 755 724           
27 B1 572 548           
28 B2 2700 2587   17 B2   2570 28
29 B2 2601 2492   17 B2   2475 29
30 B2 2268 2173   23 B2   2150 30
31 B2 1326 1270   -118 B2   1388 31
32 B2 1156 1108   -32 B2   1140 33
33 B2 934 895   -169 B2   1064 32
34 B2 875 839   -59 B2   898 34
35 B2 480 460   -12 B2   472 35
36 B2 354 339   103 B2   236 36
The calculated vibrational frequencies were scaled by 0.9582

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.