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 | 3174 | 3150 | 53 | A1 | 3097 | |||
2 | A1 | 3097 | 3073 | 58 | A1 | 3015 | |||
3 | A1 | 3088 | 3064 | 34 | A1 | 3030 | |||
4 | A1 | 3082 | 3058 | 43 | A1 | 3015 | |||
5 | A1 | 1632 | 1619 | -3 | A1 | 1622 | |||
6 | A1 | 1581 | 1569 | -1 | A1 | 1570 | |||
7 | A1 | 1435 | 1424 | 32 | A1 | 1392 | |||
8 | A1 | 1342 | 1332 | 18 | A1 | 1314 | |||
9 | A1 | 1295 | 1285 | 103 | A1 | 1182 | |||
10 | A1 | 1103 | 1095 | 12 | A1 | 1083 | |||
11 | A1 | 884 | 877 | -259 | A1 | 1136 | |||
12 | A1 | 391 | 388 | -5 | A1 | 393 | |||
13 | A1 | 161 | 159 | -8 | A1 | 167 | |||
14 | A2 | 1022 | 1014 | 36 | A2 | 978 | |||
15 | A2 | 965 | 958 | 38 | A2 | 920 | |||
16 | A2 | 909 | 902 | 19 | A2 | 883 | |||
17 | A2 | 717 | 711 | 2 | A2 | 709 | |||
18 | A2 | 328 | 325 | -6 | A2 | 331 | |||
19 | A2 | 159 | 158 | -106 | A2 | 264 | |||
20 | B1 | 1009 | 1001 | 11 | B1 | 990 | |||
21 | B1 | 913 | 906 | -4 | B1 | 910 | |||
22 | B1 | 838 | 832 | 14 | B1 | 818 | |||
23 | B1 | 597 | 593 | 4 | B1 | 589 | |||
24 | B1 | 107 | 107 | -251 | B1 | 358 | |||
25 | B2 | 3174 | 3150 | 50 | B2 | 3100 | |||
26 | B2 | 3086 | 3063 | -17 | B2 | 3080 | |||
27 | B2 | 3079 | 3056 | 6 | B2 | 3050 | |||
28 | B2 | 3063 | 3039 | -11 | B2 | 3050 | |||
29 | B2 | 1634 | 1621 | 9 | B2 | 1612 | |||
30 | B2 | 1488 | 1477 | 25 | B2 | 1452 | |||
31 | B2 | 1394 | 1384 | 29 | B2 | 1355 | |||
32 | B2 | 1309 | 1299 | 19 | B2 | 1280 | |||
33 | B2 | 1213 | 1203 | 55 | B2 | 1148 | |||
34 | B2 | 965 | 958 | 8 | B2 | 950 | |||
35 | B2 | 688 | 683 | 204 | B2 | 479 | |||
36 | B2 | 351 | 348 | 105 | 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.