Compare vibrational frequencies for two calculations
for C4H6O (Furan, 2,3-dihydro-)
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 |
|
3100 |
3127 |
-27.1 |
0.991 |
|
1.109 |
1.107 |
0.003 |
1.002 |
|
14.85 |
5.71 |
9.13 |
2.599 |
|
|
|
|
|
| 2 |
A |
A |
|
3074 |
3103 |
-28.6 |
0.991 |
|
1.089 |
1.089 |
-0.000 |
1.000 |
|
1.69 |
2.08 |
-0.39 |
0.811 |
|
|
|
|
|
| 3 |
A |
A |
|
2965 |
3019 |
-54.3 |
0.982 |
|
1.109 |
1.105 |
0.004 |
1.004 |
|
60.43 |
28.02 |
32.41 |
2.156 |
|
|
|
|
|
| 4 |
A |
A |
|
2921 |
2980 |
-58.7 |
0.980 |
|
1.067 |
1.100 |
-0.033 |
0.970 |
|
74.03 |
19.17 |
54.86 |
3.862 |
|
|
|
|
|
| 5 |
A |
A |
|
2905 |
2931 |
-26.3 |
0.991 |
|
1.099 |
1.067 |
0.032 |
1.030 |
|
19.94 |
40.94 |
-21.01 |
0.487 |
|
|
|
|
|
| 6 |
A |
A |
|
2880 |
2920 |
-39.4 |
0.987 |
|
1.063 |
1.065 |
-0.002 |
0.998 |
|
55.78 |
31.01 |
24.77 |
1.799 |
|
|
|
|
|
| 7 |
A |
A |
|
1671 |
1599 |
72.0 |
1.045 |
|
5.527 |
5.422 |
0.105 |
1.019 |
|
76.72 |
40.63 |
36.09 |
1.888 |
|
|
|
|
|
| 8 |
A |
A |
|
1510 |
1485 |
24.8 |
1.017 |
|
1.103 |
1.105 |
-0.002 |
0.998 |
|
0.43 |
0.28 |
0.15 |
1.563 |
|
|
|
|
|
| 9 |
A |
A |
|
1483 |
1465 |
17.4 |
1.012 |
|
1.102 |
1.102 |
0.001 |
1.001 |
|
0.19 |
0.34 |
-0.15 |
0.553 |
|
|
|
|
|
| 10 |
A |
A |
|
1402 |
1358 |
43.9 |
1.032 |
|
1.530 |
1.530 |
-0.001 |
1.000 |
|
6.17 |
2.42 |
3.75 |
2.546 |
|
|
|
|
|
| 11 |
A |
A |
|
1315 |
1290 |
25.0 |
1.019 |
|
1.519 |
1.448 |
0.072 |
1.050 |
|
5.38 |
4.48 |
0.90 |
1.200 |
|
|
|
|
|
| 12 |
A |
A |
|
1299 |
1263 |
35.1 |
1.028 |
|
1.333 |
1.321 |
0.013 |
1.010 |
|
7.79 |
6.20 |
1.59 |
1.257 |
|
|
|
|
|
| 13 |
A |
A |
|
1236 |
1201 |
35.3 |
1.029 |
|
1.092 |
1.235 |
-0.143 |
0.884 |
|
2.30 |
14.36 |
-12.06 |
0.160 |
|
|
|
|
|
| 14 |
A |
A |
|
1197 |
1172 |
25.1 |
1.021 |
|
1.232 |
1.267 |
-0.035 |
0.972 |
|
9.48 |
12.50 |
-3.02 |
0.759 |
|
|
|
|
|
| 15 |
A |
A |
|
1157 |
1123 |
34.3 |
1.031 |
|
1.831 |
1.432 |
0.399 |
1.279 |
|
100.52 |
47.84 |
52.68 |
2.101 |
|
|
|
|
|
| 16 |
A |
A |
|
1083 |
1058 |
24.9 |
1.024 |
|
2.127 |
2.176 |
-0.049 |
0.977 |
|
64.55 |
27.40 |
37.15 |
2.356 |
|
|
|
|
|
| 17 |
A |
A |
|
1066 |
1041 |
25.1 |
1.024 |
|
1.562 |
1.837 |
-0.275 |
0.850 |
|
3.91 |
28.72 |
-24.81 |
0.136 |
|
|
|
|
|
| 18 |
A |
A |
|
988 |
981 |
7.0 |
1.007 |
|
2.977 |
2.372 |
0.605 |
1.255 |
|
23.58 |
4.60 |
18.98 |
5.122 |
|
|
|
|
|
| 19 |
A |
A |
|
954 |
917 |
36.8 |
1.040 |
|
1.348 |
2.773 |
-1.425 |
0.486 |
|
0.75 |
11.81 |
-11.06 |
0.063 |
|
|
|
|
|
| 20 |
A |
A |
|
924 |
913 |
11.4 |
1.012 |
|
2.573 |
2.320 |
0.253 |
1.109 |
|
40.20 |
33.49 |
6.71 |
1.200 |
|
|
|
|
|
| 21 |
A |
A |
|
897 |
841 |
55.9 |
1.066 |
|
2.753 |
1.331 |
1.422 |
2.069 |
|
19.30 |
5.34 |
13.96 |
3.611 |
|
|
|
|
|
| 22 |
A |
A |
|
823 |
825 |
-2.5 |
0.997 |
|
1.583 |
1.733 |
-0.150 |
0.914 |
|
3.48 |
7.43 |
-3.96 |
0.468 |
|
|
|
|
|
| 23 |
A |
A |
|
813 |
794 |
18.4 |
1.023 |
|
3.200 |
5.099 |
-1.899 |
0.628 |
|
6.30 |
6.69 |
-0.39 |
0.942 |
|
|
|
|
|
| 24 |
A |
A |
|
738 |
684 |
54.3 |
1.079 |
|
1.195 |
1.212 |
-0.017 |
0.986 |
|
36.45 |
34.15 |
2.30 |
1.067 |
|
|
|
|
|
| 25 |
A |
A |
|
685 |
632 |
53.2 |
1.084 |
|
4.468 |
2.951 |
1.517 |
1.514 |
|
2.61 |
1.58 |
1.03 |
1.656 |
|
|
|
|
|
| 26 |
A |
A |
|
441 |
426 |
15.6 |
1.037 |
|
2.418 |
2.611 |
-0.193 |
0.926 |
|
25.50 |
24.03 |
1.47 |
1.061 |
|
|
|
|
|
| 27 |
A |
A |
|
59 |
154 |
-95.0 |
0.384 |
|
1.994 |
1.981 |
0.014 |
1.007 |
|
2.74 |
2.10 |
0.65 |
1.308 |
|
|
|
|
|
| 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.