Compare vibrational frequencies for two calculations
for C4H9NO (Butanamide)
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 |
3538 |
22.8 |
1.006 |
|
1.105 |
1.104 |
0.002 |
1.001 |
|
49.25 |
39.70 |
9.55 |
1.240 |
|
|
|
|
|
| 2 |
A |
A |
|
3446 |
3411 |
35.3 |
1.010 |
|
1.047 |
1.046 |
0.001 |
1.001 |
|
52.61 |
46.53 |
6.08 |
1.131 |
|
|
|
|
|
| 3 |
A |
A |
|
2949 |
3012 |
-63.2 |
0.979 |
|
1.104 |
1.103 |
0.001 |
1.001 |
|
68.16 |
39.95 |
28.21 |
1.706 |
|
|
|
|
|
| 4 |
A |
A |
|
2935 |
3010 |
-75.5 |
0.975 |
|
1.100 |
1.103 |
-0.003 |
0.997 |
|
58.83 |
31.25 |
27.58 |
1.882 |
|
|
|
|
|
| 5 |
A |
A |
|
2915 |
2993 |
-77.5 |
0.974 |
|
1.101 |
1.103 |
-0.002 |
0.998 |
|
21.60 |
0.76 |
20.84 |
28.489 |
|
|
|
|
|
| 6 |
A |
A |
|
2904 |
2956 |
-51.3 |
0.983 |
|
1.069 |
1.099 |
-0.030 |
0.973 |
|
14.09 |
11.74 |
2.35 |
1.200 |
|
|
|
|
|
| 7 |
A |
A |
|
2896 |
2947 |
-51.5 |
0.983 |
|
1.098 |
1.066 |
0.033 |
1.031 |
|
18.40 |
15.80 |
2.60 |
1.164 |
|
|
|
|
|
| 8 |
A |
A |
|
2872 |
2923 |
-51.0 |
0.983 |
|
1.042 |
1.036 |
0.005 |
1.005 |
|
41.66 |
22.08 |
19.59 |
1.887 |
|
|
|
|
|
| 9 |
A |
A |
|
2865 |
2907 |
-41.6 |
0.986 |
|
1.059 |
1.061 |
-0.002 |
0.998 |
|
15.30 |
11.20 |
4.10 |
1.366 |
|
|
|
|
|
| 10 |
A |
A |
|
1778 |
1711 |
66.9 |
1.039 |
|
9.641 |
8.474 |
1.167 |
1.138 |
|
379.34 |
229.97 |
149.37 |
1.649 |
|
|
|
|
|
| 11 |
A |
A |
|
1615 |
1568 |
46.7 |
1.030 |
|
1.224 |
1.250 |
-0.027 |
0.978 |
|
130.36 |
107.84 |
22.52 |
1.209 |
|
|
|
|
|
| 12 |
A |
A |
|
1485 |
1481 |
3.6 |
1.002 |
|
1.089 |
1.077 |
0.012 |
1.011 |
|
3.86 |
5.65 |
-1.79 |
0.683 |
|
|
|
|
|
| 13 |
A |
A |
|
1478 |
1476 |
1.6 |
1.001 |
|
1.042 |
1.043 |
-0.001 |
0.999 |
|
5.44 |
7.22 |
-1.78 |
0.753 |
|
|
|
|
|
| 14 |
A |
A |
|
1469 |
1467 |
2.4 |
1.002 |
|
1.057 |
1.059 |
-0.002 |
0.998 |
|
2.52 |
2.81 |
-0.29 |
0.896 |
|
|
|
|
|
| 15 |
A |
A |
|
1453 |
1445 |
8.4 |
1.006 |
|
1.096 |
1.091 |
0.005 |
1.005 |
|
5.41 |
5.78 |
-0.36 |
0.937 |
|
|
|
|
|
| 16 |
A |
A |
|
1419 |
1390 |
29.7 |
1.021 |
|
1.885 |
1.335 |
0.551 |
1.412 |
|
59.25 |
10.42 |
48.83 |
5.686 |
|
|
|
|
|
| 17 |
A |
A |
|
1406 |
1382 |
24.6 |
1.018 |
|
1.310 |
2.007 |
-0.698 |
0.652 |
|
12.14 |
60.26 |
-48.12 |
0.201 |
|
|
|
|
|
| 18 |
A |
A |
|
1336 |
1320 |
16.0 |
1.012 |
|
1.739 |
1.795 |
-0.055 |
0.969 |
|
56.11 |
51.08 |
5.03 |
1.098 |
|
|
|
|
|
| 19 |
A |
A |
|
1304 |
1285 |
18.7 |
1.015 |
|
1.093 |
1.137 |
-0.044 |
0.962 |
|
2.87 |
13.34 |
-10.47 |
0.215 |
|
|
|
|
|
| 20 |
A |
A |
|
1242 |
1225 |
16.9 |
1.014 |
|
1.701 |
1.475 |
0.225 |
1.153 |
|
112.25 |
36.09 |
76.16 |
3.110 |
|
|
|
|
|
| 21 |
A |
A |
|
1235 |
1222 |
13.5 |
1.011 |
|
1.319 |
1.413 |
-0.093 |
0.934 |
|
1.16 |
15.21 |
-14.05 |
0.076 |
|
|
|
|
|
| 22 |
A |
A |
|
1114 |
1107 |
7.0 |
1.006 |
|
2.028 |
2.127 |
-0.099 |
0.954 |
|
1.68 |
1.11 |
0.57 |
1.512 |
|
|
|
|
|
| 23 |
A |
A |
|
1105 |
1087 |
18.4 |
1.017 |
|
1.656 |
1.553 |
0.103 |
1.066 |
|
2.41 |
1.57 |
0.84 |
1.532 |
|
|
|
|
|
| 24 |
A |
A |
|
1060 |
1049 |
11.1 |
1.011 |
|
1.888 |
2.094 |
-0.207 |
0.901 |
|
3.99 |
0.51 |
3.48 |
7.805 |
|
|
|
|
|
| 25 |
A |
A |
|
1008 |
1029 |
-21.1 |
0.980 |
|
2.320 |
1.984 |
0.336 |
1.169 |
|
2.02 |
2.98 |
-0.96 |
0.677 |
|
|
|
|
|
| 26 |
A |
A |
|
897 |
908 |
-10.6 |
0.988 |
|
2.064 |
1.889 |
0.174 |
1.092 |
|
2.63 |
3.31 |
-0.68 |
0.794 |
|
|
|
|
|
| 27 |
A |
A |
|
871 |
865 |
6.7 |
1.008 |
|
1.377 |
1.367 |
0.010 |
1.008 |
|
3.50 |
0.85 |
2.65 |
4.114 |
|
|
|
|
|
| 28 |
A |
A |
|
824 |
824 |
-0.3 |
1.000 |
|
2.474 |
2.403 |
0.071 |
1.030 |
|
1.07 |
2.53 |
-1.46 |
0.423 |
|
|
|
|
|
| 29 |
A |
A |
|
731 |
728 |
2.8 |
1.004 |
|
1.218 |
1.182 |
0.036 |
1.030 |
|
8.89 |
7.55 |
1.34 |
1.177 |
|
|
|
|
|
| 30 |
A |
A |
|
611 |
613 |
-2.5 |
0.996 |
|
1.949 |
2.042 |
-0.093 |
0.954 |
|
14.58 |
9.92 |
4.67 |
1.471 |
|
|
|
|
|
| 31 |
A |
A |
|
602 |
590 |
11.6 |
1.020 |
|
2.584 |
2.394 |
0.190 |
1.079 |
|
28.39 |
29.44 |
-1.05 |
0.964 |
|
|
|
|
|
| 32 |
A |
A |
|
484 |
480 |
3.5 |
1.007 |
|
1.267 |
1.425 |
-0.158 |
0.889 |
|
6.86 |
18.75 |
-11.89 |
0.366 |
|
|
|
|
|
| 33 |
A |
A |
|
418 |
411 |
6.9 |
1.017 |
|
2.848 |
2.733 |
0.116 |
1.042 |
|
2.64 |
1.99 |
0.65 |
1.324 |
|
|
|
|
|
| 34 |
A |
A |
|
330 |
332 |
-1.9 |
0.994 |
|
3.684 |
3.605 |
0.079 |
1.022 |
|
4.26 |
3.64 |
0.61 |
1.168 |
|
|
|
|
|
| 35 |
A |
A |
|
235 |
298 |
-63.8 |
0.786 |
|
1.077 |
1.255 |
-0.178 |
0.858 |
|
0.61 |
259.95 |
-259.33 |
0.002 |
|
|
|
|
|
| 36 |
A |
A |
|
214 |
242 |
-28.0 |
0.885 |
|
1.226 |
1.081 |
0.145 |
1.134 |
|
294.81 |
0.53 |
294.29 |
560.483 |
|
|
|
|
|
| 37 |
A |
A |
|
176 |
178 |
-1.9 |
0.990 |
|
3.418 |
3.352 |
0.065 |
1.020 |
|
9.74 |
8.96 |
0.78 |
1.088 |
|
|
|
|
|
| 38 |
A |
A |
|
96 |
91 |
4.6 |
1.050 |
|
2.479 |
2.507 |
-0.028 |
0.989 |
|
0.80 |
0.26 |
0.54 |
3.073 |
|
|
|
|
|
| 39 |
A |
A |
|
23 |
22 |
1.5 |
1.070 |
|
2.017 |
1.989 |
0.029 |
1.014 |
|
2.02 |
3.64 |
-1.61 |
0.557 |
|
|
|
|
|
| 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.