Compare vibrational frequencies for two calculations
for F3NO (Nitrogen trifluoride oxide)
A =
HF/6-31G*
B =
MP2/6-31G*
scale factors=0.8985, 0.943
|
symmetry |
|
frequency (cm-1) |
|
reduced mass (amu) |
|
IR Intensity (km mol-1) |
|
Raman Activity (Å4/u) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A1 |
A1 |
|
1496 |
1803 |
-306.8 |
0.830 |
|
14.744 |
14.775 |
-0.031 |
0.998 |
|
682.50 |
516.21 |
166.29 |
1.322 |
|
|
|
|
|
2 |
A1 |
A1 |
|
868 |
707 |
160.3 |
1.227 |
|
17.214 |
16.850 |
0.365 |
1.022 |
|
83.64 |
103.79 |
-20.16 |
0.806 |
|
|
|
|
|
3 |
A1 |
A1 |
|
617 |
509 |
108.4 |
1.213 |
|
17.918 |
18.283 |
-0.365 |
0.980 |
|
1.37 |
0.12 |
1.26 |
11.576 |
|
|
|
|
|
4 |
E |
E |
|
1070 |
850 |
219.8 |
1.259 |
|
14.658 |
14.495 |
0.163 |
1.011 |
|
369.16 |
292.15 |
77.02 |
1.264 |
|
|
|
|
|
5 |
E |
E |
|
1070 |
850 |
219.8 |
1.259 |
|
14.658 |
14.495 |
0.163 |
1.011 |
|
369.16 |
292.15 |
77.02 |
1.264 |
|
|
|
|
|
6 |
E |
E |
|
622 |
496 |
126.6 |
1.256 |
|
18.104 |
18.232 |
-0.129 |
0.993 |
|
0.06 |
28.94 |
-28.88 |
0.002 |
|
|
|
|
|
7 |
E |
E |
|
622 |
496 |
126.6 |
1.256 |
|
18.104 |
18.232 |
-0.129 |
0.993 |
|
0.06 |
28.94 |
-28.88 |
0.002 |
|
|
|
|
|
8 |
E |
E |
|
440 |
368 |
72.2 |
1.196 |
|
18.304 |
18.406 |
-0.103 |
0.994 |
|
0.44 |
0.72 |
-0.28 |
0.608 |
|
|
|
|
|
9 |
E |
E |
|
440 |
368 |
72.2 |
1.196 |
|
18.304 |
18.406 |
-0.103 |
0.994 |
|
0.44 |
0.72 |
-0.28 |
0.608 |
|
|
|
|
|
scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.