Compare vibrational frequencies for two calculations
for N2O5 (Dinitrogen pentoxide)
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 |
A' |
A' |
|
1773 |
1782 |
-8.3 |
0.995 |
|
14.556 |
14.601 |
-0.044 |
0.997 |
|
739.54 |
149.27 |
590.27 |
4.954 |
|
|
|
|
|
2 |
A' |
A' |
|
1457 |
1304 |
153.4 |
1.118 |
|
15.091 |
15.238 |
-0.147 |
0.990 |
|
80.76 |
55.05 |
25.70 |
1.467 |
|
|
|
|
|
3 |
A' |
A' |
|
1349 |
1208 |
141.5 |
1.117 |
|
15.450 |
15.497 |
-0.047 |
0.997 |
|
392.85 |
322.44 |
70.41 |
1.218 |
|
|
|
|
|
4 |
A' |
A' |
|
965 |
818 |
147.1 |
1.180 |
|
15.199 |
15.164 |
0.035 |
1.002 |
|
61.52 |
101.45 |
-39.93 |
0.606 |
|
|
|
|
|
5 |
A' |
A' |
|
893 |
727 |
165.6 |
1.228 |
|
15.285 |
14.982 |
0.303 |
1.020 |
|
576.73 |
31.75 |
544.97 |
18.162 |
|
|
|
|
|
6 |
A' |
A' |
|
874 |
680 |
194.0 |
1.285 |
|
14.904 |
15.288 |
-0.384 |
0.975 |
|
32.20 |
222.46 |
-190.25 |
0.145 |
|
|
|
|
|
7 |
A' |
A' |
|
760 |
579 |
181.7 |
1.314 |
|
15.552 |
15.341 |
0.211 |
1.014 |
|
65.05 |
84.20 |
-19.15 |
0.773 |
|
|
|
|
|
8 |
A' |
A' |
|
633 |
503 |
130.4 |
1.259 |
|
15.326 |
15.490 |
-0.164 |
0.989 |
|
14.80 |
228.43 |
-213.63 |
0.065 |
|
|
|
|
|
9 |
A' |
A' |
|
449 |
233 |
215.6 |
1.924 |
|
15.635 |
15.401 |
0.234 |
1.015 |
|
4.84 |
202.55 |
-197.71 |
0.024 |
|
|
|
|
|
10 |
A' |
A' |
|
225 |
179 |
46.8 |
1.262 |
|
15.803 |
15.792 |
0.011 |
1.001 |
|
3.31 |
3.79 |
-0.47 |
0.875 |
|
|
|
|
|
11 |
A" |
A" |
|
1794 |
1919 |
-125.0 |
0.935 |
|
14.576 |
14.605 |
-0.029 |
0.998 |
|
777.99 |
165.71 |
612.28 |
4.695 |
|
|
|
|
|
12 |
A" |
A" |
|
782 |
690 |
92.5 |
1.134 |
|
14.441 |
14.418 |
0.023 |
1.002 |
|
25.08 |
10.35 |
14.73 |
2.422 |
|
|
|
|
|
13 |
A" |
A" |
|
590 |
436 |
154.0 |
1.353 |
|
15.733 |
15.731 |
0.003 |
1.000 |
|
0.00 |
5.14 |
-5.14 |
0.000 |
|
|
|
|
|
14 |
A" |
A" |
|
90 |
82 |
8.4 |
1.103 |
|
15.981 |
15.984 |
-0.003 |
1.000 |
|
0.25 |
0.00 |
0.25 |
180.500 |
|
|
|
|
|
15 |
A" |
A" |
|
24 |
37 |
-12.9 |
0.652 |
|
15.954 |
15.958 |
-0.004 |
1.000 |
|
0.67 |
0.00 |
0.67 |
2228.000 |
|
|
|
|
|
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.