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 | 3255 | 3139 | 36 | A1 | 3103 | |||
2 | A1 | 3222 | 3107 | 26 | A1 | 3081 | |||
3 | A1 | 3196 | 3081 | 86 | A1 | 2995 | |||
4 | A1 | 1618 | 1561 | 5 | A1 | 1556 | |||
5 | A1 | 1414 | 1363 | -13 | A1 | 1376 | authors label as uncertain | ||
6 | A1 | 1201 | 1158 | -209 | A1 | 1367 | |||
7 | A1 | 1118 | 1078 | -85 | A1 | 1163 | |||
8 | A1 | 990 | 955 | -135 | A1 | 1090 | |||
9 | A1 | 904 | 872 | -100 | A1 | 972 | |||
10 | A1 | 768 | 740 | -256 | A1 | 996 | |||
11 | A1 | 696 | 671 | 15 | A1 | 656 | |||
12 | A2 | 1125 | 1085 | -9 | A2 | 1094 | authors label as uncertain | ||
13 | A2 | 921 | 888 | -22 | A2 | 910 | |||
14 | A2 | 899 | 867 | 67 | A2 | 800 | authors label as uncertain | ||
15 | A2 | 770 | 742 | -32 | A2 | 774 | authors label as uncertain | ||
16 | A2 | 543 | 523 | -13 | A2 | 536 | |||
17 | B1 | 3203 | 3088 | 2 | B1 | 3086 | |||
18 | B1 | 1121 | 1081 | -20 | B1 | 1101 | authors label as uncertain | ||
19 | B1 | 1004 | 968 | 207 | B1 | 761 | authors label as uncertain | ||
20 | B1 | 761 | 734 | -8 | B1 | 742 | |||
21 | B1 | 636 | 613 | -15 | B1 | 628 | |||
22 | B1 | 511 | 493 | -7 | B1 | 500 | |||
23 | B2 | 3231 | 3116 | 31 | B2 | 3085 | |||
24 | B2 | 3198 | 3084 | 13 | B2 | 3071 | |||
25 | B2 | 1344 | 1296 | -19 | B2 | 1315 | |||
26 | B2 | 1277 | 1231 | -10 | B2 | 1241 | |||
27 | B2 | 1212 | 1169 | -15 | B2 | 1184 | |||
28 | B2 | 989 | 954 | -21 | B2 | 975 | authors label as uncertain | ||
29 | B2 | 863 | 832 | -18 | B2 | 850 | |||
30 | B2 | 824 | 795 | -17 | B2 | 812 |
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.