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 | 3080 | 3038 | 85 | A1 | 2953 | from fit | ||
2 | A1 | 2996 | 2955 | 83 | A1 | 2872 | |||
3 | A1 | 2890 | 2850 | -12 | A1 | 2862 | |||
4 | A1 | 1505 | 1484 | -8 | A1 | 1492 | |||
5 | A1 | 1469 | 1448 | -6 | A1 | 1454 | |||
6 | A1 | 1410 | 1391 | -28 | A1 | 1419 | |||
7 | A1 | 1360 | 1341 | -30 | A1 | 1371 | |||
8 | A1 | 1151 | 1135 | -9 | A1 | 1144 | |||
9 | A1 | 1039 | 1025 | -53 | A1 | 1078 | |||
10 | A1 | 837 | 826 | -22 | A1 | 848 | |||
11 | A1 | 433 | 427 | -16 | A1 | 443 | |||
12 | A1 | 189 | 186 | -54 | A1 | 240 | |||
13 | A2 | 3081 | 3039 | 59 | A2 | 2980 | |||
14 | A2 | 2910 | 2870 | -65 | A2 | 2935 | |||
15 | A2 | 1449 | 1429 | -24 | A2 | 1453 | |||
16 | A2 | 1253 | 1236 | -40 | A2 | 1276 | |||
17 | A2 | 1136 | 1120 | -15 | A2 | 1135 | |||
18 | A2 | 798 | 788 | -6 | A2 | 794 | |||
19 | A2 | 248 | 244 | 14 | A2 | 230 | |||
20 | A2 | 108 | 107 | -30 | A2 | 137 | |||
21 | B1 | 3081 | 3039 | 58 | B1 | 2981 | B1 and B2 switched | ||
22 | B1 | 2905 | 2866 | -70 | B1 | 2936 | |||
23 | B1 | 1448 | 1429 | -24 | B1 | 1453 | |||
24 | B1 | 1259 | 1241 | -37 | B1 | 1278 | |||
25 | B1 | 1170 | 1154 | -16 | B1 | 1170 | |||
26 | B1 | 808 | 797 | -26 | B1 | 823 | |||
27 | B1 | 250 | 247 | 2 | B1 | 245 | |||
28 | B1 | 105 | 104 | -22 | B1 | 126 | |||
29 | B2 | 3080 | 3038 | 85 | B2 | 2953 | B1 and B2 switched | ||
30 | B2 | 2996 | 2955 | 83 | B2 | 2872 | |||
31 | B2 | 2876 | 2837 | -23 | B2 | 2860 | |||
32 | B2 | 1482 | 1462 | -19 | B2 | 1481 | |||
33 | B2 | 1465 | 1445 | -9 | B2 | 1454 | |||
34 | B2 | 1374 | 1355 | -26 | B2 | 1381 | |||
35 | B2 | 1335 | 1317 | -37 | B2 | 1354 | |||
36 | B2 | 1137 | 1121 | -9 | B2 | 1130 | |||
37 | B2 | 1071 | 1056 | 9 | B2 | 1047 | |||
38 | B2 | 928 | 915 | -8 | B2 | 923 | |||
39 | B2 | 421 | 415 | -26 | 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.