Compare vibrational frequencies for two calculations
for C5H8O (Furan, 2,3-dihydro-5-methyl-)
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 |
|
3075 |
3109 |
-34.5 |
0.989 |
|
1.097 |
1.096 |
0.001 |
1.001 |
|
6.46 |
2.65 |
3.80 |
2.432 |
|
|
|
|
|
| 2 |
A |
A |
|
2967 |
3033 |
-66.0 |
0.978 |
|
1.103 |
1.104 |
-0.000 |
1.000 |
|
23.29 |
10.35 |
12.94 |
2.251 |
|
|
|
|
|
| 3 |
A |
A |
|
2962 |
3014 |
-52.1 |
0.983 |
|
1.108 |
1.104 |
0.003 |
1.003 |
|
62.37 |
30.36 |
32.01 |
2.054 |
|
|
|
|
|
| 4 |
A |
A |
|
2937 |
3008 |
-70.3 |
0.977 |
|
1.102 |
1.102 |
0.000 |
1.000 |
|
21.99 |
9.53 |
12.46 |
2.307 |
|
|
|
|
|
| 5 |
A |
A |
|
2917 |
2974 |
-56.8 |
0.981 |
|
1.068 |
1.099 |
-0.031 |
0.971 |
|
83.05 |
22.74 |
60.32 |
3.653 |
|
|
|
|
|
| 6 |
A |
A |
|
2900 |
2932 |
-32.1 |
0.989 |
|
1.097 |
1.036 |
0.062 |
1.059 |
|
22.00 |
14.33 |
7.68 |
1.536 |
|
|
|
|
|
| 7 |
A |
A |
|
2887 |
2927 |
-40.0 |
0.986 |
|
1.037 |
1.067 |
-0.029 |
0.973 |
|
26.60 |
43.84 |
-17.23 |
0.607 |
|
|
|
|
|
| 8 |
A |
A |
|
2875 |
2914 |
-39.2 |
0.987 |
|
1.065 |
1.066 |
-0.001 |
0.999 |
|
65.89 |
36.46 |
29.43 |
1.807 |
|
|
|
|
|
| 9 |
A |
A |
|
1712 |
1655 |
57.2 |
1.035 |
|
7.295 |
7.033 |
0.262 |
1.037 |
|
80.44 |
32.85 |
47.59 |
2.449 |
|
|
|
|
|
| 10 |
A |
A |
|
1511 |
1486 |
25.4 |
1.017 |
|
1.107 |
1.108 |
-0.001 |
0.999 |
|
0.54 |
0.16 |
0.38 |
3.411 |
|
|
|
|
|
| 11 |
A |
A |
|
1485 |
1467 |
18.0 |
1.012 |
|
1.104 |
1.096 |
0.008 |
1.007 |
|
0.22 |
0.43 |
-0.22 |
0.498 |
|
|
|
|
|
| 12 |
A |
A |
|
1467 |
1465 |
2.0 |
1.001 |
|
1.068 |
1.071 |
-0.003 |
0.997 |
|
2.61 |
5.81 |
-3.20 |
0.449 |
|
|
|
|
|
| 13 |
A |
A |
|
1452 |
1446 |
6.7 |
1.005 |
|
1.044 |
1.046 |
-0.002 |
0.998 |
|
5.30 |
7.51 |
-2.21 |
0.706 |
|
|
|
|
|
| 14 |
A |
A |
|
1414 |
1386 |
28.2 |
1.020 |
|
1.465 |
1.396 |
0.069 |
1.049 |
|
23.67 |
15.45 |
8.22 |
1.532 |
|
|
|
|
|
| 15 |
A |
A |
|
1393 |
1353 |
39.7 |
1.029 |
|
1.400 |
1.482 |
-0.082 |
0.944 |
|
7.54 |
8.16 |
-0.62 |
0.924 |
|
|
|
|
|
| 16 |
A |
A |
|
1317 |
1288 |
28.4 |
1.022 |
|
1.641 |
1.598 |
0.043 |
1.027 |
|
12.77 |
10.01 |
2.76 |
1.276 |
|
|
|
|
|
| 17 |
A |
A |
|
1258 |
1231 |
27.4 |
1.022 |
|
1.649 |
1.471 |
0.178 |
1.121 |
|
59.99 |
41.24 |
18.75 |
1.455 |
|
|
|
|
|
| 18 |
A |
A |
|
1237 |
1211 |
25.9 |
1.021 |
|
1.133 |
1.541 |
-0.408 |
0.735 |
|
3.11 |
14.83 |
-11.72 |
0.210 |
|
|
|
|
|
| 19 |
A |
A |
|
1197 |
1170 |
26.2 |
1.022 |
|
1.289 |
1.449 |
-0.160 |
0.890 |
|
11.47 |
16.10 |
-4.63 |
0.713 |
|
|
|
|
|
| 20 |
A |
A |
|
1188 |
1162 |
26.1 |
1.022 |
|
2.321 |
1.685 |
0.636 |
1.378 |
|
63.59 |
23.22 |
40.37 |
2.739 |
|
|
|
|
|
| 21 |
A |
A |
|
1067 |
1053 |
13.9 |
1.013 |
|
1.525 |
1.547 |
-0.022 |
0.986 |
|
0.18 |
0.41 |
-0.23 |
0.445 |
|
|
|
|
|
| 22 |
A |
A |
|
1055 |
1029 |
26.2 |
1.025 |
|
1.619 |
1.522 |
0.097 |
1.064 |
|
6.90 |
3.18 |
3.72 |
2.167 |
|
|
|
|
|
| 23 |
A |
A |
|
1048 |
1004 |
43.3 |
1.043 |
|
2.789 |
2.167 |
0.622 |
1.287 |
|
56.12 |
38.01 |
18.11 |
1.476 |
|
|
|
|
|
| 24 |
A |
A |
|
1001 |
999 |
2.3 |
1.002 |
|
1.850 |
1.878 |
-0.028 |
0.985 |
|
8.74 |
9.48 |
-0.74 |
0.922 |
|
|
|
|
|
| 25 |
A |
A |
|
963 |
938 |
24.5 |
1.026 |
|
2.600 |
2.459 |
0.141 |
1.057 |
|
15.11 |
16.90 |
-1.79 |
0.894 |
|
|
|
|
|
| 26 |
A |
A |
|
906 |
917 |
-10.8 |
0.988 |
|
2.128 |
2.343 |
-0.215 |
0.908 |
|
43.91 |
11.48 |
32.44 |
3.827 |
|
|
|
|
|
| 27 |
A |
A |
|
884 |
877 |
6.9 |
1.008 |
|
4.444 |
3.079 |
1.365 |
1.443 |
|
11.08 |
22.30 |
-11.22 |
0.497 |
|
|
|
|
|
| 28 |
A |
A |
|
829 |
837 |
-8.8 |
0.989 |
|
1.319 |
1.802 |
-0.482 |
0.732 |
|
6.09 |
10.14 |
-4.04 |
0.601 |
|
|
|
|
|
| 29 |
A |
A |
|
757 |
687 |
69.5 |
1.101 |
|
1.158 |
1.194 |
-0.036 |
0.970 |
|
29.28 |
27.36 |
1.92 |
1.070 |
|
|
|
|
|
| 30 |
A |
A |
|
699 |
642 |
57.4 |
1.089 |
|
3.746 |
2.532 |
1.214 |
1.479 |
|
0.45 |
1.12 |
-0.67 |
0.405 |
|
|
|
|
|
| 31 |
A |
A |
|
604 |
600 |
3.4 |
1.006 |
|
4.218 |
4.126 |
0.092 |
1.022 |
|
1.56 |
1.66 |
-0.10 |
0.940 |
|
|
|
|
|
| 32 |
A |
A |
|
551 |
514 |
36.7 |
1.071 |
|
3.095 |
3.591 |
-0.496 |
0.862 |
|
2.71 |
3.20 |
-0.49 |
0.846 |
|
|
|
|
|
| 33 |
A |
A |
|
320 |
316 |
3.4 |
1.011 |
|
2.578 |
2.564 |
0.014 |
1.005 |
|
2.47 |
2.33 |
0.14 |
1.060 |
|
|
|
|
|
| 34 |
A |
A |
|
219 |
217 |
2.6 |
1.012 |
|
2.125 |
2.010 |
0.115 |
1.057 |
|
6.37 |
4.91 |
1.46 |
1.297 |
|
|
|
|
|
| 35 |
A |
A |
|
173 |
166 |
6.5 |
1.039 |
|
1.175 |
1.508 |
-0.333 |
0.779 |
|
2.25 |
4.61 |
-2.36 |
0.489 |
|
|
|
|
|
| 36 |
A |
A |
|
67 |
152 |
-84.8 |
0.442 |
|
1.971 |
1.496 |
0.475 |
1.317 |
|
2.59 |
1.27 |
1.32 |
2.037 |
|
|
|
|
|
| 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.