Compare vibrational frequencies for two calculations
for CH3COCH3 (Acetone)
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 |
|
2986 |
3051 |
-65.0 |
0.979 |
|
1.103 |
1.104 |
-0.001 |
0.999 |
|
14.11 |
5.01 |
9.10 |
2.818 |
|
77.21 |
61.19 |
16.02 |
1.262 |
| 2 |
A1 |
A |
|
2885 |
3002 |
-117.2 |
0.961 |
|
1.039 |
1.101 |
-0.061 |
0.944 |
|
12.05 |
0.00 |
12.05 |
120472.000 |
|
|
8.01 |
|
|
| 3 |
A |
A |
|
2886 |
2932 |
-46.0 |
0.984 |
|
1.039 |
1.037 |
0.003 |
1.003 |
|
11.96 |
4.67 |
7.29 |
2.561 |
|
202.66 |
182.11 |
20.55 |
1.113 |
| 4 |
A1 |
A |
|
1450 |
1689 |
-239.1 |
0.858 |
|
1.055 |
8.715 |
-7.660 |
0.121 |
|
20.96 |
89.45 |
-68.48 |
0.234 |
|
|
5.30 |
|
|
| 5 |
A |
A |
|
1450 |
1447 |
3.3 |
1.002 |
|
1.055 |
1.072 |
-0.017 |
0.984 |
|
20.92 |
25.08 |
-4.16 |
0.834 |
|
30.45 |
31.99 |
-1.54 |
0.952 |
| 6 |
A1 |
A |
|
1070 |
1441 |
-371.5 |
0.742 |
|
1.530 |
1.055 |
0.476 |
1.451 |
|
0.59 |
0.01 |
0.59 |
109.426 |
|
|
30.32 |
|
|
| 7 |
A |
A |
|
1389 |
1361 |
28.3 |
1.021 |
|
1.241 |
1.239 |
0.002 |
1.002 |
|
8.08 |
13.97 |
-5.89 |
0.579 |
|
1.55 |
1.63 |
-0.07 |
0.955 |
| 8 |
A1 |
A |
|
360 |
1051 |
-691.5 |
0.342 |
|
2.224 |
1.552 |
0.672 |
1.433 |
|
1.31 |
0.12 |
1.20 |
11.371 |
|
|
5.20 |
|
|
| 9 |
A |
A |
|
881 |
870 |
10.9 |
1.013 |
|
1.206 |
1.203 |
0.004 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
4.18 |
4.32 |
-0.14 |
0.967 |
| 10 |
A2 |
A |
|
1447 |
769 |
678.5 |
1.883 |
|
1.052 |
3.625 |
-2.574 |
0.290 |
|
0.00 |
0.79 |
-0.79 |
0.000 |
|
|
11.55 |
|
|
| 11 |
A |
A |
|
360 |
363 |
-2.7 |
0.993 |
|
2.224 |
2.194 |
0.030 |
1.014 |
|
1.31 |
1.01 |
0.30 |
1.303 |
|
0.26 |
0.32 |
-0.06 |
0.821 |
| 12 |
A2 |
A |
|
48 |
59 |
-10.3 |
0.824 |
|
1.018 |
1.019 |
-0.001 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
|
0.06 |
|
|
| 13 |
B |
B |
|
2985 |
3051 |
-65.4 |
0.979 |
|
1.102 |
1.104 |
-0.002 |
0.998 |
|
15.22 |
6.95 |
8.28 |
2.192 |
|
57.51 |
50.45 |
7.06 |
1.140 |
| 14 |
B1 |
B |
|
1467 |
3008 |
-1541.1 |
0.488 |
|
1.045 |
1.101 |
-0.056 |
0.949 |
|
18.40 |
14.57 |
3.83 |
1.263 |
|
|
96.92 |
|
|
| 15 |
B |
B |
|
2879 |
2927 |
-48.5 |
0.983 |
|
1.040 |
1.037 |
0.003 |
1.003 |
|
3.59 |
1.12 |
2.47 |
3.212 |
|
0.05 |
0.04 |
0.01 |
1.337 |
| 16 |
B1 |
B |
|
477 |
1461 |
-983.2 |
0.327 |
|
2.030 |
1.046 |
0.984 |
1.941 |
|
2.75 |
22.24 |
-19.49 |
0.124 |
|
|
0.42 |
|
|
| 17 |
B |
B |
|
1444 |
1441 |
3.2 |
1.002 |
|
1.046 |
1.044 |
0.002 |
1.002 |
|
0.00 |
0.58 |
-0.58 |
0.004 |
|
0.79 |
1.24 |
-0.45 |
0.640 |
| 18 |
B2 |
B |
|
2986 |
1366 |
1619.7 |
2.186 |
|
1.102 |
1.495 |
-0.393 |
0.737 |
|
15.24 |
67.62 |
-52.38 |
0.225 |
|
|
4.24 |
|
|
| 19 |
B |
B |
|
1215 |
1213 |
1.5 |
1.001 |
|
2.608 |
2.634 |
-0.026 |
0.990 |
|
76.40 |
60.91 |
15.49 |
1.254 |
|
0.80 |
0.43 |
0.37 |
1.867 |
| 20 |
B2 |
B |
|
1444 |
1090 |
354.7 |
1.325 |
|
1.046 |
1.891 |
-0.845 |
0.553 |
|
0.00 |
2.98 |
-2.98 |
0.001 |
|
|
0.05 |
|
|
| 21 |
B |
B |
|
883 |
875 |
8.4 |
1.010 |
|
1.547 |
1.517 |
0.030 |
1.020 |
|
3.60 |
3.60 |
0.01 |
1.002 |
|
4.57 |
4.15 |
0.42 |
1.101 |
| 22 |
B2 |
B |
|
1215 |
507 |
707.7 |
2.396 |
|
2.608 |
3.586 |
-0.979 |
0.727 |
|
76.35 |
15.24 |
61.12 |
5.011 |
|
|
1.80 |
|
|
| 23 |
B |
B |
|
477 |
463 |
13.9 |
1.030 |
|
2.029 |
2.053 |
-0.023 |
0.989 |
|
2.75 |
0.33 |
2.42 |
8.306 |
|
1.64 |
1.11 |
0.52 |
1.467 |
| 24 |
B2 |
B |
|
517 |
134 |
383.0 |
3.868 |
|
3.605 |
1.131 |
2.474 |
3.187 |
|
23.11 |
0.03 |
23.08 |
852.583 |
|
|
0.01 |
|
|
| 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.