Compare vibrational frequencies for two calculations
for CH3ClH+ (methyl chloride, protonated)
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' |
|
3094 |
3116 |
-22.6 |
0.993 |
|
1.117 |
1.114 |
0.004 |
1.003 |
|
22.93 |
23.10 |
-0.17 |
0.993 |
|
|
|
|
|
2 |
A' |
A' |
|
2956 |
2983 |
-26.5 |
0.991 |
|
1.019 |
1.023 |
-0.004 |
0.996 |
|
0.75 |
2.11 |
-1.36 |
0.354 |
|
|
|
|
|
3 |
A' |
A' |
|
2751 |
2728 |
23.6 |
1.009 |
|
1.036 |
1.036 |
0.000 |
1.000 |
|
191.97 |
162.30 |
29.67 |
1.183 |
|
|
|
|
|
4 |
A' |
A' |
|
1414 |
1419 |
-4.7 |
0.997 |
|
1.061 |
1.052 |
0.009 |
1.009 |
|
16.74 |
20.95 |
-4.21 |
0.799 |
|
|
|
|
|
5 |
A' |
A' |
|
1352 |
1374 |
-22.6 |
0.984 |
|
1.101 |
1.110 |
-0.009 |
0.992 |
|
27.98 |
6.29 |
21.69 |
4.450 |
|
|
|
|
|
6 |
A' |
A' |
|
1085 |
1104 |
-19.7 |
0.982 |
|
1.171 |
1.200 |
-0.029 |
0.976 |
|
1.49 |
2.51 |
-1.02 |
0.593 |
|
|
|
|
|
7 |
A' |
A' |
|
733 |
761 |
-27.6 |
0.964 |
|
1.037 |
1.031 |
0.006 |
1.006 |
|
29.20 |
21.30 |
7.91 |
1.371 |
|
|
|
|
|
8 |
A' |
A' |
|
430 |
575 |
-145.1 |
0.748 |
|
8.437 |
8.060 |
0.376 |
1.047 |
|
131.08 |
59.61 |
71.47 |
2.199 |
|
|
|
|
|
9 |
A" |
A" |
|
3106 |
3130 |
-24.4 |
0.992 |
|
1.119 |
1.117 |
0.003 |
1.002 |
|
19.03 |
18.35 |
0.68 |
1.037 |
|
|
|
|
|
10 |
A" |
A" |
|
1415 |
1419 |
-4.1 |
0.997 |
|
1.063 |
1.055 |
0.008 |
1.008 |
|
18.13 |
22.42 |
-4.29 |
0.809 |
|
|
|
|
|
11 |
A" |
A" |
|
1006 |
1030 |
-23.5 |
0.977 |
|
1.124 |
1.147 |
-0.023 |
0.980 |
|
0.06 |
0.75 |
-0.69 |
0.084 |
|
|
|
|
|
12 |
A" |
A" |
|
181 |
214 |
-33.4 |
0.844 |
|
1.033 |
1.032 |
0.001 |
1.001 |
|
61.10 |
62.95 |
-1.85 |
0.971 |
|
|
|
|
|
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.