Compare vibrational frequencies for two calculations
for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)
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 |
|
3089 |
3147 |
-58.5 |
0.981 |
|
1.119 |
1.119 |
-0.000 |
1.000 |
|
13.58 |
5.37 |
8.21 |
2.530 |
|
|
|
|
|
| 2 |
A |
A |
|
3013 |
3053 |
-39.7 |
0.987 |
|
1.063 |
1.060 |
0.003 |
1.002 |
|
2.63 |
0.48 |
2.16 |
5.508 |
|
|
|
|
|
| 3 |
A |
A |
|
2982 |
3041 |
-59.2 |
0.981 |
|
1.102 |
1.103 |
-0.001 |
0.999 |
|
40.39 |
19.66 |
20.73 |
2.054 |
|
|
|
|
|
| 4 |
A |
A |
|
2967 |
3030 |
-62.6 |
0.979 |
|
1.101 |
1.102 |
-0.001 |
0.999 |
|
27.69 |
13.95 |
13.74 |
1.985 |
|
|
|
|
|
| 5 |
A |
A |
|
2933 |
3001 |
-67.8 |
0.977 |
|
1.105 |
1.102 |
0.003 |
1.003 |
|
49.15 |
10.76 |
38.39 |
4.567 |
|
|
|
|
|
| 6 |
A |
A |
|
2926 |
2987 |
-60.8 |
0.980 |
|
1.102 |
1.107 |
-0.005 |
0.995 |
|
49.29 |
42.88 |
6.41 |
1.149 |
|
|
|
|
|
| 7 |
A |
A |
|
2883 |
2928 |
-45.6 |
0.984 |
|
1.039 |
1.037 |
0.002 |
1.002 |
|
50.77 |
14.61 |
36.15 |
3.474 |
|
|
|
|
|
| 8 |
A |
A |
|
2876 |
2910 |
-33.6 |
0.988 |
|
1.036 |
1.033 |
0.003 |
1.003 |
|
25.18 |
42.45 |
-17.26 |
0.593 |
|
|
|
|
|
| 9 |
A |
A |
|
1702 |
1651 |
50.7 |
1.031 |
|
5.323 |
5.374 |
-0.051 |
0.990 |
|
117.13 |
68.10 |
49.03 |
1.720 |
|
|
|
|
|
| 10 |
A |
A |
|
1493 |
1483 |
9.4 |
1.006 |
|
1.049 |
1.051 |
-0.002 |
0.998 |
|
5.90 |
4.72 |
1.18 |
1.250 |
|
|
|
|
|
| 11 |
A |
A |
|
1486 |
1476 |
10.6 |
1.007 |
|
1.070 |
1.060 |
0.009 |
1.009 |
|
7.05 |
10.60 |
-3.55 |
0.665 |
|
|
|
|
|
| 12 |
A |
A |
|
1474 |
1465 |
9.7 |
1.007 |
|
1.089 |
1.059 |
0.029 |
1.028 |
|
5.78 |
10.25 |
-4.48 |
0.564 |
|
|
|
|
|
| 13 |
A |
A |
|
1466 |
1453 |
13.2 |
1.009 |
|
1.107 |
1.051 |
0.057 |
1.054 |
|
0.97 |
7.29 |
-6.32 |
0.133 |
|
|
|
|
|
| 14 |
A |
A |
|
1459 |
1441 |
18.1 |
1.013 |
|
1.054 |
1.158 |
-0.104 |
0.910 |
|
6.43 |
0.98 |
5.44 |
6.543 |
|
|
|
|
|
| 15 |
A |
A |
|
1419 |
1392 |
26.4 |
1.019 |
|
1.312 |
1.315 |
-0.003 |
0.997 |
|
10.06 |
12.59 |
-2.53 |
0.799 |
|
|
|
|
|
| 16 |
A |
A |
|
1394 |
1366 |
27.6 |
1.020 |
|
1.224 |
1.195 |
0.028 |
1.024 |
|
35.76 |
17.71 |
18.04 |
2.019 |
|
|
|
|
|
| 17 |
A |
A |
|
1287 |
1260 |
26.6 |
1.021 |
|
2.949 |
3.213 |
-0.264 |
0.918 |
|
189.39 |
155.21 |
34.18 |
1.220 |
|
|
|
|
|
| 18 |
A |
A |
|
1193 |
1164 |
29.1 |
1.025 |
|
1.448 |
1.408 |
0.040 |
1.029 |
|
1.09 |
0.29 |
0.80 |
3.729 |
|
|
|
|
|
| 19 |
A |
A |
|
1161 |
1133 |
27.5 |
1.024 |
|
1.271 |
1.262 |
0.010 |
1.008 |
|
7.56 |
2.94 |
4.62 |
2.574 |
|
|
|
|
|
| 20 |
A |
A |
|
1116 |
1075 |
40.4 |
1.038 |
|
4.776 |
4.904 |
-0.128 |
0.974 |
|
140.76 |
95.15 |
45.62 |
1.479 |
|
|
|
|
|
| 21 |
A |
A |
|
1057 |
1035 |
21.7 |
1.021 |
|
1.533 |
1.467 |
0.066 |
1.045 |
|
3.59 |
1.73 |
1.86 |
2.074 |
|
|
|
|
|
| 22 |
A |
A |
|
1008 |
989 |
19.5 |
1.020 |
|
1.427 |
1.447 |
-0.020 |
0.986 |
|
3.24 |
3.72 |
-0.48 |
0.871 |
|
|
|
|
|
| 23 |
A |
A |
|
919 |
900 |
18.1 |
1.020 |
|
1.777 |
1.755 |
0.022 |
1.013 |
|
15.99 |
4.67 |
11.32 |
3.422 |
|
|
|
|
|
| 24 |
A |
A |
|
908 |
783 |
124.9 |
1.159 |
|
1.349 |
1.761 |
-0.412 |
0.766 |
|
57.78 |
50.54 |
7.25 |
1.143 |
|
|
|
|
|
| 25 |
A |
A |
|
793 |
782 |
11.1 |
1.014 |
|
2.665 |
2.097 |
0.568 |
1.271 |
|
10.88 |
18.31 |
-7.43 |
0.594 |
|
|
|
|
|
| 26 |
A |
A |
|
744 |
721 |
23.3 |
1.032 |
|
1.341 |
1.204 |
0.137 |
1.114 |
|
3.30 |
3.00 |
0.30 |
1.099 |
|
|
|
|
|
| 27 |
A |
A |
|
537 |
508 |
28.3 |
1.056 |
|
2.156 |
2.493 |
-0.337 |
0.865 |
|
4.02 |
4.46 |
-0.45 |
0.900 |
|
|
|
|
|
| 28 |
A |
A |
|
460 |
445 |
14.8 |
1.033 |
|
3.013 |
2.784 |
0.229 |
1.082 |
|
8.87 |
5.15 |
3.72 |
1.722 |
|
|
|
|
|
| 29 |
A |
A |
|
401 |
394 |
6.8 |
1.017 |
|
2.245 |
2.225 |
0.020 |
1.009 |
|
0.79 |
0.67 |
0.12 |
1.181 |
|
|
|
|
|
| 30 |
A |
A |
|
288 |
299 |
-11.8 |
0.960 |
|
2.167 |
2.004 |
0.163 |
1.081 |
|
1.75 |
1.29 |
0.46 |
1.358 |
|
|
|
|
|
| 31 |
A |
A |
|
214 |
230 |
-15.9 |
0.931 |
|
1.228 |
1.248 |
-0.021 |
0.983 |
|
2.12 |
1.53 |
0.59 |
1.389 |
|
|
|
|
|
| 32 |
A |
A |
|
166 |
187 |
-20.5 |
0.891 |
|
1.054 |
1.050 |
0.004 |
1.004 |
|
1.28 |
1.11 |
0.17 |
1.152 |
|
|
|
|
|
| 33 |
A |
A |
|
59 |
79 |
-19.7 |
0.750 |
|
2.528 |
2.814 |
-0.286 |
0.898 |
|
7.48 |
7.67 |
-0.19 |
0.976 |
|
|
|
|
|
| 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.