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 |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A1 | 3240 | 3104 | 10 | A1 | 3094 | |||
2 | A1 | 3214 | 3079 | 8 | A1 | 3071 | |||
3 | A1 | 2051 | 1964 | 104 | A1 | 1860 | |||
4 | A1 | 1497 | 1434 | 19 | A1 | 1415 | |||
5 | A1 | 1333 | 1277 | 6 | A1 | 1271 | |||
6 | A1 | 1157 | 1108 | 53 | A1 | 1055 | |||
7 | A1 | 1094 | 1048 | 38 | A1 | 1010 | |||
8 | A1 | 1010 | 968 | -14 | A1 | 982 | |||
9 | A1 | 611 | 585 | -15 | A1 | 600 | |||
10 | A2 | 969 | 929 | A2 | |||||
11 | A2 | 867 | 830 | A2 | |||||
12 | A2 | 597 | 572 | A2 | |||||
13 | A2 | 441 | 422 | A2 | |||||
14 | B1 | 918 | 879 | 41 | B1 | 838 | |||
15 | B1 | 748 | 716 | -21 | B1 | 737 | |||
16 | B1 | 389 | 373 | -15 | B1 | 388 | |||
17 | B2 | 3237 | 3101 | 15 | B2 | 3086 | |||
18 | B2 | 3199 | 3064 | 15 | B2 | 3049 | |||
19 | B2 | 1493 | 1430 | -21 | B2 | 1451 | |||
20 | B2 | 1436 | 1376 | -18 | B2 | 1394 | |||
21 | B2 | 1261 | 1208 | -99 | B2 | 1307 | |||
22 | B2 | 1113 | 1066 | -28 | B2 | 1094 | |||
23 | B2 | 828 | 793 | -56 | B2 | 849 | |||
24 | B2 | 380 | 364 | -108 | B2 | 472 |
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.