Compare vibrational frequencies in CCCBDB for C4H8O2 (1,4-Dioxane)
LSDA/3-21G*
18 11 26 13 55
Frequency in cm-1
|
Calculated |
  |
Experimental |
Mode Number |
Symmetry |
Frequency |
Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry |
Harmonic Frequency |
Fundamental Frequency |
Comment |
1 |
|
|
|
|
-2968 |
Ag |
|
2968 |
|
2 |
|
|
|
|
-2856 |
Ag |
|
2856 |
|
3 |
|
|
|
|
-1444 |
Ag |
|
1444 |
|
4 |
|
|
|
|
-1397 |
Ag |
|
1397 |
|
5 |
|
|
|
|
-1305 |
Ag |
|
1305 |
|
6 |
|
|
|
|
-1128 |
Ag |
|
1128 |
|
7 |
|
|
|
|
-1015 |
Ag |
|
1015 |
|
8 |
|
|
|
|
-837 |
Ag |
|
837 |
|
9 |
|
|
|
|
-435 |
Ag |
|
435 |
|
10 |
|
|
|
|
-424 |
Ag |
|
424 |
|
11 |
|
|
|
|
-2970 |
Au |
|
2970 |
|
12 |
|
|
|
|
-2863 |
Au |
|
2863 |
|
13 |
|
|
|
|
-1449 |
Au |
|
1449 |
|
14 |
|
|
|
|
-1369 |
Au |
|
1369 |
|
15 |
|
|
|
|
-1256 |
Au |
|
1256 |
|
16 |
|
|
|
|
-1136 |
Au |
|
1136 |
|
17 |
|
|
|
|
-1086 |
Au |
|
1086 |
|
18 |
|
|
|
|
-881 |
Au |
|
881 |
|
19 |
|
|
|
|
-288 |
Au |
|
288 |
|
20 |
|
|
|
|
-2968 |
Bg |
|
2968 |
|
21 |
|
|
|
|
-2856 |
Bg |
|
2856 |
|
22 |
|
|
|
|
-1459 |
Bg |
|
1459 |
|
23 |
|
|
|
|
-1335 |
Bg |
|
1335 |
|
24 |
|
|
|
|
-1217 |
Bg |
|
1217 |
|
25 |
|
|
|
|
-1110 |
Bg |
|
1110 |
|
26 |
|
|
|
|
-853 |
Bg |
|
853 |
|
27 |
|
|
|
|
-490 |
Bg |
|
490 |
|
28 |
|
|
|
|
-2970 |
Bu |
|
2970 |
|
29 |
|
|
|
|
-2863 |
Bu |
|
2863 |
|
30 |
|
|
|
|
-1457 |
Bu |
|
1457 |
|
31 |
|
|
|
|
-1378 |
Bu |
|
1378 |
|
32 |
|
|
|
|
-1291 |
Bu |
|
1291 |
|
33 |
|
|
|
|
-1052 |
Bu |
|
1052 |
|
34 |
|
|
|
|
-889 |
Bu |
|
889 |
|
35 |
|
|
|
|
-610 |
Bu |
|
610 |
|
36 |
|
|
|
|
-274 |
Bu |
|
274 |
|
The calculated vibrational frequencies were scaled by 0.982
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.