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 | 3181 | 3098 | 121 | A1 | 2977 | |||
2 | A1 | 3086 | 3005 | 43 | A1 | 2962 | |||
3 | A1 | 3038 | 2959 | 72 | A1 | 2887 | |||
4 | A1 | 1427 | 1390 | -86 | A1 | 1476 | |||
5 | A1 | 1413 | 1376 | -86 | A1 | 1462 | |||
6 | A1 | 1383 | 1347 | -45 | A1 | 1392 | |||
7 | A1 | 1157 | 1127 | -31 | A1 | 1158 | |||
8 | A1 | 966 | 941 | 72 | A1 | 869 | |||
9 | A1 | 410 | 399 | 30 | A1 | 369 | |||
10 | A2 | 3079 | 2999 | 32 | A2 | 2967 | |||
11 | A2 | 1405 | 1369 | -82 | A2 | 1451 | |||
12 | A2 | 1133 | 1103 | -175 | A2 | 1278 | |||
13 | A2 | 935 | 910 | -30 | A2 | 940 | |||
14 | A2 | 163 | 159 | -57 | A2 | 216 | |||
15 | B1 | 3078 | 2998 | 25 | B1 | 2973 | B1 & B2 switched | ||
16 | B1 | 2956 | 2879 | -89 | B1 | 2968 | B1 & B2 switched | ||
17 | B1 | 1410 | 1373 | -99 | B1 | 1472 | B1 & B2 switched | ||
18 | B1 | 1128 | 1098 | -94 | B1 | 1192 | B1 & B2 switched | ||
19 | B1 | 801 | 780 | 32 | B1 | 748 | B1 & B2 switched | ||
20 | B1 | 201 | 196 | -72 | B1 | 268 | B1 & B2 switched | ||
21 | B2 | 3182 | 3099 | 131 | B2 | 2968 | B1 & B2 switched | ||
22 | B2 | 3084 | 3004 | 117 | B2 | 2887 | B1 & B2 switched | ||
23 | B2 | 1430 | 1392 | -72 | B2 | 1464 | B1 & B2 switched | ||
24 | B2 | 1411 | 1374 | -4 | B2 | 1378 | B1 & B2 switched | ||
25 | B2 | 1316 | 1282 | -56 | B2 | 1338 | B1 & B2 switched | ||
26 | B2 | 1135 | 1106 | 52 | B2 | 1054 | B1 & B2 switched | ||
27 | B2 | 955 | 930 | 8 | B2 | 922 | B1 & B2 switched |
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.