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 | 3340 | 3090 | 119 | A | 2971 | |||
2 | A | 3304 | 3057 | 111 | A | 2946 | |||
3 | A | 3236 | 2994 | 72 | A | 2922 | |||
4 | A | 3200 | 2960 | 98 | A | 2862 | |||
5 | A | 1643 | 1520 | 56 | A | 1464 | |||
6 | A | 1622 | 1501 | 60 | A | 1441 | |||
7 | A | 1437 | 1329 | 8 | A | 1321 | |||
8 | A | 1399 | 1294 | 18 | A | 1276 | |||
9 | A | 1303 | 1206 | -7 | A | 1213 | |||
10 | A | 1219 | 1128 | -3 | A | 1131 | |||
11 | A | 1097 | 1015 | -8 | A | 1023 | |||
12 | A | 1096 | 1014 | 126 | A | 888 | |||
13 | A | 925 | 856 | 27 | A | 829 | |||
14 | A | 864 | 799 | -23 | A | 822 | |||
15 | A | 763 | 706 | 28 | A | 678 | |||
16 | A | 500 | 463 | -9 | A | 472 | |||
17 | A | 243 | 225 | -65 | A | 290 | |||
18 | B | 3350 | 3099 | 137 | B | 2962 | |||
19 | B | 3304 | 3057 | 105 | B | 2952 | |||
20 | B | 3235 | 2993 | 53 | B | 2940 | |||
21 | B | 3198 | 2958 | 26 | B | 2932 | |||
22 | B | 1635 | 1513 | 54 | B | 1459 | |||
23 | B | 1618 | 1497 | 46 | B | 1451 | |||
24 | B | 1415 | 1309 | 4 | B | 1305 | |||
25 | B | 1355 | 1254 | -9 | B | 1263 | |||
26 | B | 1289 | 1192 | -4 | B | 1196 | |||
27 | B | 1142 | 1056 | -69 | B | 1125 | |||
28 | B | 1027 | 950 | -111 | B | 1061 | |||
29 | B | 938 | 868 | -169 | B | 1037 | |||
30 | B | 914 | 845 | -113 | B | 958 | |||
31 | B | 761 | 704 | 20 | B | 684 | |||
32 | B | 541 | 501 | -15 | B | 516 | |||
33 | B | 94 | 87 | 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.