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 | 3191 | 3078 | 60 | A1 | 3018 | B1 & B2 reversed | ||
2 | A1 | 3068 | 2959 | 23 | A1 | 2936 | |||
3 | A1 | 1421 | 1371 | -80 | A1 | 1451 | |||
4 | A1 | 1306 | 1259 | -78 | A1 | 1337 | |||
5 | A1 | 1094 | 1056 | -65 | A1 | 1121 | |||
6 | A1 | 983 | 949 | -64 | A1 | 1013 | |||
7 | A1 | 656 | 633 | -70 | A1 | 703 | |||
8 | A1 | 446 | 431 | -65 | A1 | 496 | |||
9 | A1 | 258 | 249 | -45 | A1 | 294 | |||
10 | A2 | 3191 | 3078 | 54 | A2 | 3024 | |||
11 | A2 | 1410 | 1360 | -45 | A2 | 1405 | |||
12 | A2 | 905 | 873 | -64 | A2 | 937 | |||
13 | A2 | 275 | 266 | -60 | A2 | 326 | |||
14 | A2 | 162 | 156 | A2 | CH3 torsion | ||||
15 | B1 | 3194 | 3081 | 56 | B1 | 3025 | B1 & B2 reversed | ||
16 | B1 | 1429 | 1378 | -50 | B1 | 1428 | B1 & B2 reversed | ||
17 | B1 | 1261 | 1216 | -53 | B1 | 1269 | B1 & B2 reversed | ||
18 | B1 | 958 | 924 | -62 | B1 | 986 | B1 & B2 reversed | ||
19 | B1 | 332 | 321 | -75 | B1 | 396 | B1 & B2 reversed | ||
20 | B1 | 196 | 189 | -73 | B1 | 262 | B1 & B2 reversed | ||
21 | B2 | 3189 | 3076 | 59 | B2 | 3017 | B1 & B2 reversed | ||
22 | B2 | 3066 | 2957 | 21 | B2 | 2936 | B1 & B2 reversed | ||
23 | B2 | 1411 | 1361 | -77 | B2 | 1438 | B1 & B2 reversed | ||
24 | B2 | 1287 | 1242 | -80 | B2 | 1322 | B1 & B2 reversed | ||
25 | B2 | 921 | 888 | -70 | B2 | 958 | B1 & B2 reversed | ||
26 | B2 | 719 | 693 | -78 | B2 | 771 | B1 & B2 reversed | ||
27 | B2 | 428 | 412 | -53 | B2 | 465 | B1 & B2 reversed |
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.