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

QCISD/TZVP

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 2734 2612   42 A1   2570 1
2 A1 2714 2592   22 A1   2570 2
3 A1 2623 2506   31 A1   2475 3
4 A1 2290 2187   92 A1   2095 4
5 A1 1606 1535   91 A1   1444 5
6 A1 1205 1151   -104 A1   1255 6
7 A1 1050 1003   -142 A1   1145 7
8 A1 877 837   -128 A1   965 10
9 A1 817 780   -128 A1   908 8
10 A1 700 669   -158 A1   827 11
11 A1 567 542   -243 A1   785 9
12 A1 236 225   -334 A1   559 12
13 A2 2319 2215   65 A2   2150 13
14 A2 1512 1444   136 A2   1308 14
15 A2 1119 1069   -48 A2   1117 15
16 A2 1051 1004   -19 A2   1023 16
17 A2 930 888   20 A2   868 17
18 A2 685 654   -83 A2   737 18
19 A2 419 401   -261 A2   662 19
20 B1 2724 2603   33 B1   2570 20
21 B1 2284 2182   32 B1   2150 21
22 B1 1572 1501   177 B1   1324 22
23 B1 1139 1088   -108 B1   1196 23
24 B1 1037 991   25 B1   966 24
25 B1 936 894   48 B1   846 25
26 B1 786 751           
27 B1 585 559           
28 B2 2714 2593   23 B2   2570 28
29 B2 2619 2502   27 B2   2475 29
30 B2 2310 2206   56 B2   2150 30
31 B2 1364 1303   -85 B2   1388 31
32 B2 1186 1133   -7 B2   1140 33
33 B2 972 929   -135 B2   1064 32
34 B2 895 855   -43 B2   898 34
35 B2 453 432   -40 B2   472 35
36 B2 356 340   104 B2   236 36
The calculated vibrational frequencies were scaled by 0.9553

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.