Compare vibrational frequencies for two calculations
for C3H7NO (Propanamide)
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 |
|
3561 |
3537 |
24.3 |
1.007 |
|
1.105 |
1.103 |
0.002 |
1.002 |
|
50.16 |
39.91 |
10.25 |
1.257 |
|
|
|
|
|
| 2 |
A |
A |
|
3446 |
3411 |
35.6 |
1.010 |
|
1.047 |
1.046 |
0.001 |
1.001 |
|
51.47 |
43.74 |
7.73 |
1.177 |
|
|
|
|
|
| 3 |
A |
A |
|
2971 |
3043 |
-71.9 |
0.976 |
|
1.104 |
1.104 |
0.000 |
1.000 |
|
32.44 |
14.90 |
17.54 |
2.177 |
|
|
|
|
|
| 4 |
A |
A |
|
2952 |
3029 |
-76.8 |
0.975 |
|
1.101 |
1.103 |
-0.002 |
0.998 |
|
36.15 |
17.87 |
18.27 |
2.022 |
|
|
|
|
|
| 5 |
A |
A |
|
2904 |
2965 |
-61.4 |
0.979 |
|
1.100 |
1.102 |
-0.002 |
0.998 |
|
20.35 |
10.77 |
9.58 |
1.889 |
|
|
|
|
|
| 6 |
A |
A |
|
2895 |
2946 |
-51.1 |
0.983 |
|
1.041 |
1.037 |
0.004 |
1.004 |
|
29.65 |
17.58 |
12.06 |
1.686 |
|
|
|
|
|
| 7 |
A |
A |
|
2874 |
2919 |
-45.2 |
0.985 |
|
1.063 |
1.062 |
0.001 |
1.001 |
|
28.67 |
16.26 |
12.41 |
1.763 |
|
|
|
|
|
| 8 |
A |
A |
|
1780 |
1713 |
67.0 |
1.039 |
|
9.529 |
8.361 |
1.168 |
1.140 |
|
381.80 |
223.48 |
158.32 |
1.708 |
|
|
|
|
|
| 9 |
A |
A |
|
1615 |
1569 |
45.6 |
1.029 |
|
1.223 |
1.247 |
-0.024 |
0.981 |
|
126.43 |
104.12 |
22.31 |
1.214 |
|
|
|
|
|
| 10 |
A |
A |
|
1478 |
1474 |
3.3 |
1.002 |
|
1.070 |
1.055 |
0.015 |
1.014 |
|
10.19 |
9.66 |
0.53 |
1.055 |
|
|
|
|
|
| 11 |
A |
A |
|
1472 |
1469 |
3.1 |
1.002 |
|
1.040 |
1.041 |
-0.002 |
0.998 |
|
3.90 |
5.83 |
-1.94 |
0.668 |
|
|
|
|
|
| 12 |
A |
A |
|
1454 |
1448 |
6.0 |
1.004 |
|
1.087 |
1.086 |
0.000 |
1.000 |
|
3.53 |
5.58 |
-2.06 |
0.632 |
|
|
|
|
|
| 13 |
A |
A |
|
1416 |
1391 |
24.8 |
1.018 |
|
1.518 |
1.344 |
0.174 |
1.130 |
|
16.51 |
3.96 |
12.55 |
4.169 |
|
|
|
|
|
| 14 |
A |
A |
|
1394 |
1371 |
23.5 |
1.017 |
|
1.624 |
2.155 |
-0.531 |
0.753 |
|
58.17 |
77.05 |
-18.88 |
0.755 |
|
|
|
|
|
| 15 |
A |
A |
|
1268 |
1251 |
16.9 |
1.013 |
|
1.173 |
1.218 |
-0.045 |
0.963 |
|
0.50 |
6.49 |
-5.99 |
0.077 |
|
|
|
|
|
| 16 |
A |
A |
|
1260 |
1247 |
13.0 |
1.010 |
|
2.072 |
1.839 |
0.233 |
1.127 |
|
153.65 |
88.79 |
64.86 |
1.730 |
|
|
|
|
|
| 17 |
A |
A |
|
1108 |
1093 |
14.7 |
1.013 |
|
1.896 |
2.026 |
-0.130 |
0.936 |
|
3.13 |
1.72 |
1.41 |
1.818 |
|
|
|
|
|
| 18 |
A |
A |
|
1091 |
1071 |
19.3 |
1.018 |
|
1.702 |
1.603 |
0.099 |
1.062 |
|
1.29 |
0.08 |
1.21 |
16.485 |
|
|
|
|
|
| 19 |
A |
A |
|
1042 |
1035 |
6.4 |
1.006 |
|
1.992 |
2.295 |
-0.303 |
0.868 |
|
7.05 |
3.06 |
3.99 |
2.306 |
|
|
|
|
|
| 20 |
A |
A |
|
971 |
979 |
-7.3 |
0.993 |
|
1.705 |
1.400 |
0.305 |
1.218 |
|
2.23 |
3.41 |
-1.18 |
0.653 |
|
|
|
|
|
| 21 |
A |
A |
|
800 |
792 |
8.0 |
1.010 |
|
1.433 |
1.382 |
0.051 |
1.037 |
|
14.23 |
9.90 |
4.33 |
1.438 |
|
|
|
|
|
| 22 |
A |
A |
|
773 |
773 |
0.1 |
1.000 |
|
2.568 |
2.578 |
-0.011 |
0.996 |
|
1.67 |
4.11 |
-2.44 |
0.406 |
|
|
|
|
|
| 23 |
A |
A |
|
605 |
595 |
9.7 |
1.016 |
|
1.610 |
1.565 |
0.044 |
1.028 |
|
19.01 |
23.53 |
-4.52 |
0.808 |
|
|
|
|
|
| 24 |
A |
A |
|
589 |
577 |
11.5 |
1.020 |
|
3.391 |
3.711 |
-0.319 |
0.914 |
|
19.99 |
10.16 |
9.83 |
1.967 |
|
|
|
|
|
| 25 |
A |
A |
|
480 |
472 |
8.7 |
1.019 |
|
1.269 |
1.369 |
-0.100 |
0.927 |
|
6.75 |
24.09 |
-17.34 |
0.280 |
|
|
|
|
|
| 26 |
A |
A |
|
429 |
427 |
1.8 |
1.004 |
|
2.910 |
2.780 |
0.129 |
1.046 |
|
4.75 |
5.78 |
-1.03 |
0.822 |
|
|
|
|
|
| 27 |
A |
A |
|
248 |
309 |
-60.9 |
0.803 |
|
3.295 |
1.250 |
2.045 |
2.636 |
|
10.36 |
264.79 |
-254.43 |
0.039 |
|
|
|
|
|
| 28 |
A |
A |
|
211 |
250 |
-38.6 |
0.845 |
|
1.088 |
3.299 |
-2.211 |
0.330 |
|
44.00 |
9.20 |
34.81 |
4.784 |
|
|
|
|
|
| 29 |
A |
A |
|
207 |
205 |
1.3 |
1.007 |
|
1.242 |
1.109 |
0.134 |
1.120 |
|
256.74 |
0.27 |
256.47 |
937.358 |
|
|
|
|
|
| 30 |
A |
A |
|
28 |
17 |
10.4 |
1.598 |
|
2.110 |
2.066 |
0.044 |
1.021 |
|
0.78 |
1.37 |
-0.59 |
0.569 |
|
|
|
|
|
| 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.