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 Al2H6 (dialane)

MP2=FULL/STO-3G

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 Ag 2617 2327           
2 Ag 2023 1798           
3 Ag 963 856           
4 Ag 496 441           
5 Au 575 511           
6 B1g 2670 2374           
7 B1g 618 549           
8 B1u 1781 1583   323 B1u   1259 B1u switched with B2u. Renumbered
9 B1u 821 730   100 B1u   630 B1u switched with B2u. Renumbered
10 B2g 1751 1556           
11 B2g 585 520           
12 B2u 2673 2376   441 B2u   1935 B1u switched with B2u. Renumbered
13 B2u 1170 1040   205 B2u   835 B1u switched with B2u. Renumbered
14 B2u 306 272           
15 B3g 1075 956           
16 B3u 2614 2324   407 B3u   1917  
17 B3u 1859 1652   248 B3u   1405  
18 B3u 904 804   98 B3u   705  
The calculated vibrational frequencies were scaled by 0.8889

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.