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 | 3128 | 3029 | 76 | A1 | 2953 | from fit | ||
2 | A1 | 3046 | 2949 | 77 | A1 | 2872 | |||
3 | A1 | 2983 | 2888 | 26 | A1 | 2862 | |||
4 | A1 | 1539 | 1490 | -2 | A1 | 1492 | |||
5 | A1 | 1512 | 1464 | 10 | A1 | 1454 | |||
6 | A1 | 1445 | 1399 | -20 | A1 | 1419 | |||
7 | A1 | 1417 | 1372 | 1 | A1 | 1371 | |||
8 | A1 | 1161 | 1124 | -20 | A1 | 1144 | |||
9 | A1 | 1044 | 1011 | -67 | A1 | 1078 | |||
10 | A1 | 818 | 793 | -55 | A1 | 848 | |||
11 | A1 | 419 | 405 | -38 | A1 | 443 | |||
12 | A1 | 183 | 177 | -63 | A1 | 240 | |||
13 | A2 | 3143 | 3043 | 63 | A2 | 2980 | |||
14 | A2 | 3023 | 2927 | -8 | A2 | 2935 | |||
15 | A2 | 1491 | 1444 | -9 | A2 | 1453 | |||
16 | A2 | 1275 | 1235 | -41 | A2 | 1276 | |||
17 | A2 | 1153 | 1116 | -19 | A2 | 1135 | |||
18 | A2 | 819 | 793 | -1 | A2 | 794 | |||
19 | A2 | 233 | 225 | -5 | A2 | 230 | |||
20 | A2 | 90 | 87 | -50 | A2 | 137 | |||
21 | B1 | 3143 | 3044 | 63 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 3025 | 2929 | -7 | B1 | 2936 | |||
23 | B1 | 1492 | 1445 | -8 | B1 | 1453 | |||
24 | B1 | 1281 | 1241 | -37 | B1 | 1278 | |||
25 | B1 | 1179 | 1142 | -28 | B1 | 1170 | |||
26 | B1 | 832 | 806 | -17 | B1 | 823 | |||
27 | B1 | 237 | 229 | -16 | B1 | 245 | |||
28 | B1 | 101 | 98 | -28 | B1 | 126 | |||
29 | B2 | 3128 | 3029 | 76 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 3045 | 2948 | 76 | B2 | 2872 | |||
31 | B2 | 2971 | 2877 | 17 | B2 | 2860 | |||
32 | B2 | 1524 | 1476 | -5 | B2 | 1481 | |||
33 | B2 | 1508 | 1461 | 7 | B2 | 1454 | |||
34 | B2 | 1425 | 1380 | -1 | B2 | 1381 | |||
35 | B2 | 1374 | 1331 | -23 | B2 | 1354 | |||
36 | B2 | 1115 | 1080 | -50 | B2 | 1130 | |||
37 | B2 | 1094 | 1059 | 12 | B2 | 1047 | |||
38 | B2 | 942 | 912 | -11 | B2 | 923 | |||
39 | B2 | 412 | 399 | -42 | 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.