Compare vibrational frequencies for two calculations
for CH3CONH2 (Acetamide)
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 |
|
3563 |
3540 |
23.2 |
1.007 |
|
1.105 |
1.104 |
0.002 |
1.002 |
|
51.44 |
40.22 |
11.22 |
1.279 |
|
|
|
|
|
| 2 |
A |
A |
|
3448 |
3414 |
33.8 |
1.010 |
|
1.047 |
1.046 |
0.001 |
1.001 |
|
50.18 |
42.18 |
7.99 |
1.189 |
|
|
|
|
|
| 3 |
A |
A |
|
2997 |
3062 |
-65.2 |
0.979 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
10.54 |
3.54 |
7.00 |
2.978 |
|
|
|
|
|
| 4 |
A |
A |
|
2943 |
3015 |
-72.1 |
0.976 |
|
1.101 |
1.102 |
-0.001 |
0.999 |
|
21.14 |
8.35 |
12.78 |
2.530 |
|
|
|
|
|
| 5 |
A |
A |
|
2889 |
2938 |
-48.4 |
0.984 |
|
1.041 |
1.038 |
0.003 |
1.003 |
|
8.94 |
4.83 |
4.11 |
1.852 |
|
|
|
|
|
| 6 |
A |
A |
|
1786 |
1722 |
64.6 |
1.037 |
|
9.127 |
8.001 |
1.126 |
1.141 |
|
439.78 |
251.69 |
188.10 |
1.747 |
|
|
|
|
|
| 7 |
A |
A |
|
1616 |
1572 |
44.2 |
1.028 |
|
1.226 |
1.250 |
-0.024 |
0.981 |
|
120.42 |
99.40 |
21.01 |
1.211 |
|
|
|
|
|
| 8 |
A |
A |
|
1464 |
1458 |
5.9 |
1.004 |
|
1.052 |
1.048 |
0.004 |
1.004 |
|
7.29 |
9.53 |
-2.24 |
0.765 |
|
|
|
|
|
| 9 |
A |
A |
|
1453 |
1452 |
0.5 |
1.000 |
|
1.065 |
1.058 |
0.007 |
1.007 |
|
8.15 |
11.50 |
-3.35 |
0.709 |
|
|
|
|
|
| 10 |
A |
A |
|
1404 |
1376 |
28.1 |
1.020 |
|
1.516 |
1.654 |
-0.138 |
0.917 |
|
72.26 |
83.78 |
-11.52 |
0.862 |
|
|
|
|
|
| 11 |
A |
A |
|
1315 |
1308 |
7.6 |
1.006 |
|
2.352 |
2.121 |
0.231 |
1.109 |
|
149.17 |
91.50 |
57.67 |
1.630 |
|
|
|
|
|
| 12 |
A |
A |
|
1116 |
1091 |
25.0 |
1.023 |
|
1.658 |
1.636 |
0.022 |
1.014 |
|
0.86 |
0.34 |
0.52 |
2.532 |
|
|
|
|
|
| 13 |
A |
A |
|
1051 |
1025 |
25.5 |
1.025 |
|
1.784 |
1.691 |
0.093 |
1.055 |
|
9.43 |
4.79 |
4.64 |
1.968 |
|
|
|
|
|
| 14 |
A |
A |
|
969 |
952 |
17.7 |
1.019 |
|
1.516 |
1.516 |
0.000 |
1.000 |
|
13.65 |
7.74 |
5.91 |
1.763 |
|
|
|
|
|
| 15 |
A |
A |
|
822 |
822 |
0.3 |
1.000 |
|
3.064 |
3.067 |
-0.003 |
0.999 |
|
0.88 |
1.68 |
-0.81 |
0.521 |
|
|
|
|
|
| 16 |
A |
A |
|
625 |
608 |
17.7 |
1.029 |
|
1.839 |
1.788 |
0.051 |
1.028 |
|
28.58 |
25.02 |
3.56 |
1.142 |
|
|
|
|
|
| 17 |
A |
A |
|
540 |
526 |
14.3 |
1.027 |
|
3.161 |
3.240 |
-0.079 |
0.976 |
|
24.75 |
19.65 |
5.10 |
1.259 |
|
|
|
|
|
| 18 |
A |
A |
|
497 |
491 |
6.4 |
1.013 |
|
1.287 |
1.364 |
-0.077 |
0.943 |
|
6.24 |
22.13 |
-15.89 |
0.282 |
|
|
|
|
|
| 19 |
A |
A |
|
403 |
400 |
2.4 |
1.006 |
|
2.294 |
2.250 |
0.045 |
1.020 |
|
4.34 |
7.01 |
-2.67 |
0.619 |
|
|
|
|
|
| 20 |
A |
A |
|
205 |
307 |
-102.0 |
0.668 |
|
1.228 |
1.243 |
-0.014 |
0.988 |
|
306.40 |
268.49 |
37.91 |
1.141 |
|
|
|
|
|
| 21 |
A |
A |
|
42 |
23 |
19.4 |
1.854 |
|
1.069 |
1.071 |
-0.002 |
0.998 |
|
0.70 |
0.21 |
0.48 |
3.246 |
|
|
|
|
|
| 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.