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 | 3297 | 3141 | 44 | A1 | 3097 | |||
2 | A1 | 3226 | 3072 | 57 | A1 | 3015 | |||
3 | A1 | 3203 | 3051 | 21 | A1 | 3030 | |||
4 | A1 | 3188 | 3036 | 21 | A1 | 3015 | |||
5 | A1 | 1705 | 1624 | 2 | A1 | 1622 | |||
6 | A1 | 1618 | 1541 | -29 | A1 | 1570 | |||
7 | A1 | 1431 | 1363 | -29 | A1 | 1392 | |||
8 | A1 | 1335 | 1271 | -43 | A1 | 1314 | |||
9 | A1 | 1277 | 1216 | 34 | A1 | 1182 | |||
10 | A1 | 1095 | 1043 | -40 | A1 | 1083 | |||
11 | A1 | 903 | 860 | -276 | A1 | 1136 | |||
12 | A1 | 390 | 371 | -22 | A1 | 393 | |||
13 | A1 | 166 | 158 | -9 | A1 | 167 | |||
14 | A2 | 1024 | 976 | -2 | A2 | 978 | |||
15 | A2 | 949 | 904 | -16 | A2 | 920 | |||
16 | A2 | 910 | 866 | -17 | A2 | 883 | |||
17 | A2 | 714 | 680 | -29 | A2 | 709 | |||
18 | A2 | 321 | 306 | -25 | A2 | 331 | |||
19 | A2 | 143 | 136 | -128 | A2 | 264 | |||
20 | B1 | 1019 | 971 | -19 | B1 | 990 | |||
21 | B1 | 911 | 868 | -42 | B1 | 910 | |||
22 | B1 | 834 | 794 | -24 | B1 | 818 | |||
23 | B1 | 600 | 571 | -18 | B1 | 589 | |||
24 | B1 | 99 | 95 | -263 | B1 | 358 | |||
25 | B2 | 3297 | 3140 | 40 | B2 | 3100 | |||
26 | B2 | 3212 | 3059 | -21 | B2 | 3080 | |||
27 | B2 | 3187 | 3036 | -14 | B2 | 3050 | |||
28 | B2 | 3181 | 3030 | -20 | B2 | 3050 | |||
29 | B2 | 1680 | 1600 | -12 | B2 | 1612 | |||
30 | B2 | 1486 | 1415 | -37 | B2 | 1452 | |||
31 | B2 | 1377 | 1312 | -43 | B2 | 1355 | |||
32 | B2 | 1295 | 1234 | -46 | B2 | 1280 | |||
33 | B2 | 1213 | 1155 | 7 | B2 | 1148 | |||
34 | B2 | 966 | 920 | -30 | B2 | 950 | |||
35 | B2 | 681 | 648 | 169 | B2 | 479 | |||
36 | B2 | 346 | 330 | 87 | 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.