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 | A | 3144 | 3007 | 36 | A | 2971 | |||
2 | A | 3108 | 2974 | 28 | A | 2946 | |||
3 | A | 3081 | 2948 | 26 | A | 2922 | |||
4 | A | 3060 | 2928 | 66 | A | 2862 | |||
5 | A | 1512 | 1447 | -17 | A | 1464 | |||
6 | A | 1484 | 1420 | -21 | A | 1441 | |||
7 | A | 1369 | 1310 | -11 | A | 1321 | |||
8 | A | 1318 | 1261 | -15 | A | 1276 | |||
9 | A | 1249 | 1195 | -18 | A | 1213 | |||
10 | A | 1168 | 1118 | -13 | A | 1131 | |||
11 | A | 1063 | 1017 | -6 | A | 1023 | |||
12 | A | 1055 | 1009 | 121 | A | 888 | |||
13 | A | 908 | 869 | 40 | A | 829 | |||
14 | A | 841 | 804 | -18 | A | 822 | |||
15 | A | 704 | 673 | -5 | A | 678 | |||
16 | A | 481 | 460 | -12 | A | 472 | |||
17 | A | 296 | 283 | -7 | A | 290 | |||
18 | B | 3145 | 3008 | 46 | B | 2962 | |||
19 | B | 3116 | 2981 | 29 | B | 2952 | |||
20 | B | 3082 | 2948 | 8 | B | 2940 | |||
21 | B | 3061 | 2929 | -3 | B | 2932 | |||
22 | B | 1497 | 1432 | -27 | B | 1459 | |||
23 | B | 1487 | 1423 | -28 | B | 1451 | |||
24 | B | 1343 | 1285 | -20 | B | 1305 | |||
25 | B | 1296 | 1240 | -23 | B | 1263 | |||
26 | B | 1233 | 1180 | -16 | B | 1196 | |||
27 | B | 1086 | 1039 | -86 | B | 1125 | |||
28 | B | 988 | 946 | -115 | B | 1061 | |||
29 | B | 909 | 869 | -168 | B | 1037 | |||
30 | B | 901 | 862 | -96 | B | 958 | |||
31 | B | 696 | 666 | -18 | B | 684 | |||
32 | B | 521 | 498 | -18 | B | 516 | |||
33 | B | 118 | 113 | B |
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.