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 | 3310 | 3127 | 30 | A1 | 3097 | |||
2 | A1 | 3243 | 3063 | 48 | A1 | 3015 | |||
3 | A1 | 3216 | 3038 | 8 | A1 | 3030 | |||
4 | A1 | 3208 | 3030 | 15 | A1 | 3015 | |||
5 | A1 | 1701 | 1607 | -15 | A1 | 1622 | |||
6 | A1 | 1621 | 1531 | -39 | A1 | 1570 | |||
7 | A1 | 1446 | 1366 | -26 | A1 | 1392 | |||
8 | A1 | 1354 | 1279 | -35 | A1 | 1314 | |||
9 | A1 | 1295 | 1223 | 41 | A1 | 1182 | |||
10 | A1 | 1103 | 1041 | -42 | A1 | 1083 | |||
11 | A1 | 903 | 853 | -283 | A1 | 1136 | |||
12 | A1 | 391 | 369 | -24 | A1 | 393 | |||
13 | A1 | 169 | 160 | -7 | A1 | 167 | |||
14 | A2 | 1049 | 990 | 12 | A2 | 978 | |||
15 | A2 | 983 | 928 | 8 | A2 | 920 | |||
16 | A2 | 936 | 884 | 1 | A2 | 883 | |||
17 | A2 | 741 | 700 | -9 | A2 | 709 | |||
18 | A2 | 332 | 314 | -17 | A2 | 331 | |||
19 | A2 | 148 | 140 | -124 | A2 | 264 | |||
20 | B1 | 1043 | 985 | -5 | B1 | 990 | |||
21 | B1 | 938 | 886 | -24 | B1 | 910 | |||
22 | B1 | 857 | 809 | -9 | B1 | 818 | |||
23 | B1 | 616 | 581 | -8 | B1 | 589 | |||
24 | B1 | 102 | 96 | -262 | B1 | 358 | |||
25 | B2 | 3310 | 3126 | 26 | B2 | 3100 | |||
26 | B2 | 3228 | 3049 | -31 | B2 | 3080 | |||
27 | B2 | 3208 | 3030 | -20 | B2 | 3050 | |||
28 | B2 | 3195 | 3018 | -32 | B2 | 3050 | |||
29 | B2 | 1678 | 1585 | -27 | B2 | 1612 | |||
30 | B2 | 1497 | 1414 | -38 | B2 | 1452 | |||
31 | B2 | 1391 | 1314 | -41 | B2 | 1355 | |||
32 | B2 | 1310 | 1237 | -43 | B2 | 1280 | |||
33 | B2 | 1220 | 1152 | 4 | B2 | 1148 | |||
34 | B2 | 971 | 917 | -33 | B2 | 950 | |||
35 | B2 | 683 | 645 | 166 | B2 | 479 | |||
36 | B2 | 345 | 326 | 83 | B2 | 243 |
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.