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 | 3130 | 3005 | 52 | A1 | 2953 | from fit | ||
2 | A1 | 3059 | 2938 | 66 | A1 | 2872 | |||
3 | A1 | 2975 | 2857 | -5 | A1 | 2862 | |||
4 | A1 | 1570 | 1508 | 16 | A1 | 1492 | |||
5 | A1 | 1532 | 1471 | 17 | A1 | 1454 | |||
6 | A1 | 1475 | 1416 | -3 | A1 | 1419 | |||
7 | A1 | 1429 | 1372 | 1 | A1 | 1371 | |||
8 | A1 | 1192 | 1145 | 1 | A1 | 1144 | |||
9 | A1 | 1061 | 1019 | -59 | A1 | 1078 | |||
10 | A1 | 867 | 832 | -16 | A1 | 848 | |||
11 | A1 | 442 | 424 | -19 | A1 | 443 | |||
12 | A1 | 194 | 186 | -54 | A1 | 240 | |||
13 | A2 | 3135 | 3010 | 30 | A2 | 2980 | |||
14 | A2 | 2992 | 2873 | -62 | A2 | 2935 | |||
15 | A2 | 1515 | 1455 | 2 | A2 | 1453 | |||
16 | A2 | 1307 | 1255 | -21 | A2 | 1276 | |||
17 | A2 | 1185 | 1138 | 3 | A2 | 1135 | |||
18 | A2 | 828 | 795 | 1 | A2 | 794 | |||
19 | A2 | 255 | 245 | 15 | A2 | 230 | |||
20 | A2 | 104 | 100 | -37 | A2 | 137 | |||
21 | B1 | 3135 | 3010 | 29 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2991 | 2872 | -64 | B1 | 2936 | |||
23 | B1 | 1515 | 1455 | 2 | B1 | 1453 | |||
24 | B1 | 1313 | 1261 | -17 | B1 | 1278 | |||
25 | B1 | 1218 | 1170 | -0 | B1 | 1170 | |||
26 | B1 | 839 | 806 | -17 | B1 | 823 | |||
27 | B1 | 259 | 249 | 4 | B1 | 245 | |||
28 | B1 | 107 | 102 | -24 | B1 | 126 | |||
29 | B2 | 3129 | 3005 | 52 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3059 | 2937 | 65 | B2 | 2872 | |||
31 | B2 | 2962 | 2844 | -16 | B2 | 2860 | |||
32 | B2 | 1549 | 1488 | 7 | B2 | 1481 | |||
33 | B2 | 1529 | 1469 | 15 | B2 | 1454 | |||
34 | B2 | 1441 | 1384 | 3 | B2 | 1381 | |||
35 | B2 | 1401 | 1345 | -9 | B2 | 1354 | |||
36 | B2 | 1173 | 1127 | -3 | B2 | 1130 | |||
37 | B2 | 1107 | 1063 | 16 | B2 | 1047 | |||
38 | B2 | 953 | 916 | -7 | B2 | 923 | |||
39 | B2 | 434 | 417 | -24 | B2 | 441 |
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.