Compare vibrational frequencies for two calculations
for CH3OH+ (Methyl alcohol 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' |
|
3368 |
3286 |
81.7 |
1.025 |
|
1.068 |
1.069 |
-0.001 |
0.999 |
|
342.91 |
283.87 |
59.03 |
1.208 |
|
36.07 |
38.34 |
-2.27 |
0.941 |
2 |
A' |
A' |
|
3090 |
3121 |
-31.0 |
0.990 |
|
1.113 |
1.104 |
0.009 |
1.008 |
|
14.71 |
21.34 |
-6.63 |
0.689 |
|
|
44.63 |
|
|
3 |
A' |
A' |
|
2906 |
2794 |
111.7 |
1.040 |
|
1.025 |
1.032 |
-0.007 |
0.993 |
|
12.43 |
161.01 |
-148.58 |
0.077 |
|
102.33 |
233.98 |
-131.66 |
0.437 |
4 |
A' |
A' |
|
1431 |
1436 |
-5.2 |
0.996 |
|
1.081 |
1.091 |
-0.009 |
0.992 |
|
6.12 |
7.76 |
-1.65 |
0.788 |
|
|
9.86 |
|
|
5 |
A' |
A' |
|
1382 |
1284 |
97.7 |
1.076 |
|
1.069 |
1.103 |
-0.034 |
0.970 |
|
31.55 |
141.24 |
-109.69 |
0.223 |
|
13.45 |
57.46 |
-44.01 |
0.234 |
6 |
A' |
A' |
|
1206 |
1232 |
-26.5 |
0.978 |
|
1.304 |
1.361 |
-0.057 |
0.958 |
|
21.01 |
9.90 |
11.11 |
2.122 |
|
|
6.93 |
|
|
7 |
A' |
A' |
|
937 |
995 |
-57.9 |
0.942 |
|
1.119 |
1.104 |
0.014 |
1.013 |
|
143.28 |
70.36 |
72.92 |
2.036 |
|
0.82 |
6.03 |
-5.21 |
0.137 |
8 |
A' |
A' |
|
670 |
717 |
-47.2 |
0.934 |
|
5.957 |
4.897 |
1.061 |
1.217 |
|
15.13 |
114.64 |
-99.51 |
0.132 |
|
|
69.80 |
|
|
9 |
A" |
A" |
|
3000 |
2851 |
149.3 |
1.052 |
|
1.107 |
1.086 |
0.020 |
1.019 |
|
14.25 |
59.95 |
-45.70 |
0.238 |
|
41.86 |
90.34 |
-48.48 |
0.463 |
10 |
A" |
A" |
|
1423 |
1370 |
53.1 |
1.039 |
|
1.054 |
1.054 |
0.000 |
1.000 |
|
33.10 |
54.29 |
-21.19 |
0.610 |
|
|
9.23 |
|
|
11 |
A" |
A" |
|
979 |
890 |
88.9 |
1.100 |
|
1.166 |
1.125 |
0.042 |
1.037 |
|
0.26 |
24.01 |
-23.74 |
0.011 |
|
3.05 |
1.76 |
1.30 |
1.737 |
12 |
A" |
A" |
|
42i |
336i |
294.0 |
0.125 |
|
1.123 |
1.208 |
-0.085 |
0.930 |
|
138.79 |
45.55 |
93.24 |
3.047 |
|
|
9.07 |
|
|
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.