return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

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

mPW1PW91/aug-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 2700 2588   18 A1   2570 1
2 A1 2671 2559   -11 A1   2570 2
3 A1 2579 2471   -4 A1   2475 3
4 A1 2224 2131   36 A1   2095 4
5 A1 1577 1511   67 A1   1444 5
6 A1 1165 1117   -138 A1   1255 6
7 A1 975 934   -211 A1   1145 7
8 A1 852 816   -149 A1   965 10
9 A1 808 774   -134 A1   908 8
10 A1 664 636   -191 A1   827 11
11 A1 586 561   -224 A1   785 9
12 A1 211 202   -357 A1   559 12
13 A2 2264 2170   20 A2   2150 13
14 A2 1486 1424   116 A2   1308 14
15 A2 1054 1010   -107 A2   1117 15
16 A2 1015 972   -51 A2   1023 16
17 A2 904 866   -2 A2   868 17
18 A2 700 671   -66 A2   737 18
19 A2 412 395   -267 A2   662 19
20 B1 2691 2579   9 B1   2570 20
21 B1 2231 2138   -12 B1   2150 21
22 B1 1535 1471   147 B1   1324 22
23 B1 1067 1023   -173 B1   1196 23
24 B1 979 938   -28 B1   966 24
25 B1 906 868   22 B1   846 25
26 B1 742 711           
27 B1 584 560           
28 B2 2673 2561   -9 B2   2570 28
29 B2 2575 2468   -7 B2   2475 29
30 B2 2248 2154   4 B2   2150 30
31 B2 1331 1276   -112 B2   1388 31
32 B2 1149 1101   -39 B2   1140 33
33 B2 921 882   -182 B2   1064 32
34 B2 878 841   -57 B2   898 34
35 B2 545 522   50 B2   472 35
36 B2 349 334   98 B2   236 36
The calculated vibrational frequencies were scaled by 0.9583

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.