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 N(SiH3)3 (trisilylamine)

TPSSh/aug-cc-pVQZ

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 A' 2248 2248   68 A'   2180  
2 A' 2232 2232           
3 A' 1026 1026   15 A'   1011  
4 A' 969 969   -5 A'   974  
5 A' 649 649           
6 A' 484 484   -10 A'   493  
7 A" 2235 2235           
8 A" 953 953           
9 A" 739 739   -9 A"   748  
10 A" 162 162           
11 A" 95 95           
12 E' 2243 2243           
13 E' 2234 2234           
14 E' 1008 1008   13 E'   995  
15 E' 978 978   4 E'   974  
16 E' 948 948   6 E'   942  
17 E' 689 689   -8 E'   697  
18 E' 153 153   -37 E'   190  
19 E" 2232 2232           
20 E" 951 951           
21 E" 691 691   -6 E"   697  
22 E" 79 79           
The calculated vibrational frequencies were scaled by 1

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.