Compare vibrational frequencies for two calculations
for NO3+ (nitrogen trioxide cation)
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 |
|
2086 |
1700 |
386.6 |
1.227 |
|
14.651 |
14.691 |
-0.040 |
0.997 |
|
321.79 |
333.23 |
-11.44 |
0.966 |
|
|
|
|
|
2 |
A1 |
A1 |
|
1170 |
992 |
178.2 |
1.180 |
|
15.913 |
15.894 |
0.018 |
1.001 |
|
8.96 |
7.93 |
1.03 |
1.130 |
|
|
|
|
|
3 |
A1 |
A1 |
|
728 |
609 |
118.5 |
1.194 |
|
15.787 |
15.759 |
0.028 |
1.002 |
|
11.52 |
32.48 |
-20.96 |
0.355 |
|
|
|
|
|
4 |
B1 |
B1 |
|
605 |
606 |
-1.0 |
0.998 |
|
14.439 |
14.436 |
0.003 |
1.000 |
|
23.42 |
10.96 |
12.46 |
2.137 |
|
|
|
|
|
5 |
B2 |
B2 |
|
983 |
916 |
67.7 |
1.074 |
|
14.680 |
14.491 |
0.189 |
1.013 |
|
14.63 |
129.24 |
-114.62 |
0.113 |
|
|
|
|
|
6 |
B2 |
B2 |
|
577 |
503 |
73.9 |
1.147 |
|
15.699 |
15.917 |
-0.218 |
0.986 |
|
11.69 |
3.05 |
8.63 |
3.828 |
|
|
|
|
|
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.