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 | 3400 | 3069 | -28 | A1 | 3097 | |||
2 | A1 | 3363 | 3036 | 21 | A1 | 3015 | |||
3 | A1 | 3337 | 3012 | -18 | A1 | 3030 | |||
4 | A1 | 3316 | 2993 | -22 | A1 | 3015 | |||
5 | A1 | 1873 | 1690 | 68 | A1 | 1622 | |||
6 | A1 | 1784 | 1610 | 40 | A1 | 1570 | |||
7 | A1 | 1599 | 1443 | 51 | A1 | 1392 | |||
8 | A1 | 1502 | 1356 | 42 | A1 | 1314 | |||
9 | A1 | 1430 | 1291 | 109 | A1 | 1182 | |||
10 | A1 | 1220 | 1101 | 18 | A1 | 1083 | |||
11 | A1 | 938 | 847 | -289 | A1 | 1136 | |||
12 | A1 | 440 | 397 | 4 | A1 | 393 | |||
13 | A1 | 189 | 170 | 3 | A1 | 167 | |||
14 | A2 | 1180 | 1065 | 87 | A2 | 978 | |||
15 | A2 | 1156 | 1044 | 124 | A2 | 920 | |||
16 | A2 | 1100 | 993 | 110 | A2 | 883 | |||
17 | A2 | 820 | 740 | 31 | A2 | 709 | |||
18 | A2 | 375 | 338 | 7 | A2 | 331 | |||
19 | A2 | 141 | 127 | -137 | A2 | 264 | |||
20 | B1 | 1166 | 1052 | 62 | B1 | 990 | |||
21 | B1 | 1111 | 1003 | 93 | B1 | 910 | |||
22 | B1 | 948 | 856 | 38 | B1 | 818 | |||
23 | B1 | 666 | 601 | 12 | B1 | 589 | |||
24 | B1 | 99 | 89 | -269 | B1 | 358 | |||
25 | B2 | 3398 | 3067 | -33 | B2 | 3100 | |||
26 | B2 | 3343 | 3018 | -62 | B2 | 3080 | |||
27 | B2 | 3318 | 2995 | -55 | B2 | 3050 | |||
28 | B2 | 3310 | 2988 | -62 | B2 | 3050 | |||
29 | B2 | 1840 | 1660 | 48 | B2 | 1612 | |||
30 | B2 | 1641 | 1481 | 29 | B2 | 1452 | |||
31 | B2 | 1548 | 1397 | 42 | B2 | 1355 | |||
32 | B2 | 1460 | 1318 | 38 | B2 | 1280 | |||
33 | B2 | 1313 | 1185 | 37 | B2 | 1148 | |||
34 | B2 | 1045 | 944 | -6 | B2 | 950 | |||
35 | B2 | 756 | 682 | 203 | B2 | 479 | |||
36 | B2 | 395 | 356 | 113 | 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.