Compare vibrational frequencies for two calculations
for HCNCH2+ (2H-Azirine 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 |
A' |
A' |
|
3118 |
3302 |
-183.1 |
0.945 |
|
1.156 |
1.607 |
-0.451 |
0.719 |
|
211.01 |
743.06 |
-532.06 |
0.284 |
|
36.66 |
|
|
|
2 |
A' |
A' |
|
3014 |
3033 |
-18.9 |
0.994 |
|
1.042 |
1.043 |
-0.001 |
0.999 |
|
22.32 |
36.47 |
-14.16 |
0.612 |
|
82.01 |
|
|
|
3 |
A' |
A' |
|
1878 |
2577 |
-698.6 |
0.729 |
|
5.614 |
2.353 |
3.261 |
2.386 |
|
8.45 |
1427.97 |
-1419.52 |
0.006 |
|
86.51 |
|
|
|
4 |
A' |
A' |
|
1430 |
1445 |
-14.5 |
0.990 |
|
1.073 |
1.079 |
-0.006 |
0.995 |
|
2.12 |
4.23 |
-2.10 |
0.502 |
|
8.77 |
|
|
|
5 |
A' |
A' |
|
943 |
998 |
-55.1 |
0.945 |
|
1.486 |
1.261 |
0.226 |
1.179 |
|
37.08 |
31.24 |
5.83 |
1.187 |
|
8.52 |
|
|
|
6 |
A' |
A' |
|
834 |
953 |
-118.5 |
0.876 |
|
1.218 |
5.765 |
-4.547 |
0.211 |
|
73.91 |
10.16 |
63.75 |
7.274 |
|
2.41 |
|
|
|
7 |
A' |
A' |
|
663 |
788 |
-125.2 |
0.841 |
|
3.300 |
1.822 |
1.479 |
1.812 |
|
37.33 |
41.73 |
-4.40 |
0.895 |
|
4.27 |
|
|
|
8 |
A' |
A' |
|
385 |
538 |
-153.2 |
0.715 |
|
8.043 |
2.467 |
5.575 |
3.260 |
|
20.50 |
18.26 |
2.24 |
1.123 |
|
23.49 |
|
|
|
9 |
A" |
A" |
|
3160 |
3184 |
-24.6 |
0.992 |
|
1.133 |
1.133 |
-0.000 |
1.000 |
|
26.13 |
26.77 |
-0.63 |
0.976 |
|
37.40 |
|
|
|
10 |
A" |
A" |
|
1068 |
1117 |
-48.6 |
0.956 |
|
1.215 |
1.236 |
-0.022 |
0.983 |
|
4.23 |
2.01 |
2.22 |
2.105 |
|
2.04 |
|
|
|
11 |
A" |
A" |
|
809 |
879 |
-69.8 |
0.921 |
|
1.424 |
1.219 |
0.206 |
1.169 |
|
32.42 |
20.22 |
12.20 |
1.604 |
|
2.25 |
|
|
|
12 |
A" |
A" |
|
493 |
402 |
91.9 |
1.229 |
|
1.051 |
1.183 |
-0.132 |
0.888 |
|
33.23 |
1.84 |
31.39 |
18.038 |
|
3.98 |
|
|
|
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.