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

CCD/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 2733 2614   44 A1   2570 1
2 A1 2722 2604   34 A1   2570 2
3 A1 2618 2504   29 A1   2475 3
4 A1 2280 2180   85 A1   2095 4
5 A1 1531 1464   20 A1   1444 5
6 A1 1206 1154   -101 A1   1255 6
7 A1 1081 1034   -111 A1   1145 7
8 A1 857 820   -145 A1   965 10
9 A1 819 783   -125 A1   908 8
10 A1 748 715   -112 A1   827 11
11 A1 581 555   -230 A1   785 9
12 A1 263 252   -307 A1   559 12
13 A2 2292 2193   43 A2   2150 13
14 A2 1428 1366   58 A2   1308 14
15 A2 1153 1103   -14 A2   1117 15
16 A2 1041 996   -27 A2   1023 16
17 A2 916 876   8 A2   868 17
18 A2 650 622   -115 A2   737 18
19 A2 442 423   -239 A2   662 19
20 B1 2725 2607   37 B1   2570 20
21 B1 2270 2171   21 B1   2150 21
22 B1 1482 1417   93 B1   1324 22
23 B1 1172 1121   -75 B1   1196 23
24 B1 1044 999   33 B1   966 24
25 B1 947 905   59 B1   846 25
26 B1 784 750           
27 B1 570 545           
28 B2 2724 2605   35 B2   2570 28
29 B2 2616 2502   27 B2   2475 29
30 B2 2283 2184   34 B2   2150 30
31 B2 1295 1239   -149 B2   1388 31
32 B2 1179 1128   -12 B2   1140 33
33 B2 939 898   -166 B2   1064 32
34 B2 856 818   -80 B2   898 34
35 B2 471 451   -21 B2   472 35
36 B2 352 337   101 B2   236 36
The calculated vibrational frequencies were scaled by 0.9565

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.