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 | A | 3191 | 3030 | 59 | A | 2971 | |||
2 | A | 3164 | 3004 | 58 | A | 2946 | |||
3 | A | 3113 | 2956 | 34 | A | 2922 | |||
4 | A | 3100 | 2943 | 81 | A | 2862 | |||
5 | A | 1538 | 1460 | -4 | A | 1464 | |||
6 | A | 1510 | 1433 | -8 | A | 1441 | |||
7 | A | 1391 | 1321 | -0 | A | 1321 | |||
8 | A | 1341 | 1273 | -3 | A | 1276 | |||
9 | A | 1265 | 1201 | -12 | A | 1213 | |||
10 | A | 1180 | 1120 | -11 | A | 1131 | |||
11 | A | 1074 | 1019 | -4 | A | 1023 | |||
12 | A | 1066 | 1012 | 124 | A | 888 | |||
13 | A | 914 | 868 | 39 | A | 829 | |||
14 | A | 854 | 811 | -11 | A | 822 | |||
15 | A | 715 | 678 | 0 | A | 678 | |||
16 | A | 479 | 455 | -17 | A | 472 | |||
17 | A | 297 | 282 | -8 | A | 290 | |||
18 | B | 3193 | 3032 | 70 | B | 2962 | |||
19 | B | 3174 | 3013 | 61 | B | 2952 | |||
20 | B | 3113 | 2955 | 15 | B | 2940 | |||
21 | B | 3094 | 2938 | 6 | B | 2932 | |||
22 | B | 1523 | 1445 | -14 | B | 1459 | |||
23 | B | 1510 | 1434 | -17 | B | 1451 | |||
24 | B | 1359 | 1290 | -15 | B | 1305 | |||
25 | B | 1312 | 1245 | -18 | B | 1263 | |||
26 | B | 1247 | 1184 | -12 | B | 1196 | |||
27 | B | 1094 | 1039 | -86 | B | 1125 | |||
28 | B | 997 | 946 | -115 | B | 1061 | |||
29 | B | 917 | 871 | -166 | B | 1037 | |||
30 | B | 909 | 863 | -95 | B | 958 | |||
31 | B | 715 | 679 | -5 | B | 684 | |||
32 | B | 520 | 493 | -23 | B | 516 | |||
33 | B | 114 | 108 | B |
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.