Compare vibrational frequencies for two calculations
for C5H6O (2H-Pyran)
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 |
|
3072 |
3093 |
-20.5 |
0.993 |
|
1.103 |
1.100 |
0.003 |
1.003 |
|
23.38 |
8.87 |
14.51 |
2.635 |
|
163.60 |
|
|
|
2 |
A |
A |
|
3051 |
3073 |
-22.3 |
0.993 |
|
1.090 |
1.099 |
-0.009 |
0.992 |
|
9.24 |
14.12 |
-4.88 |
0.654 |
|
60.63 |
|
|
|
3 |
A |
A |
|
3040 |
3069 |
-28.7 |
0.991 |
|
1.099 |
1.089 |
0.010 |
1.009 |
|
25.07 |
3.45 |
21.62 |
7.263 |
|
118.69 |
|
|
|
4 |
A |
A |
|
3020 |
3050 |
-29.8 |
0.990 |
|
1.087 |
1.087 |
-0.001 |
0.999 |
|
7.17 |
6.40 |
0.77 |
1.120 |
|
71.51 |
|
|
|
5 |
A |
A |
|
2956 |
3012 |
-56.4 |
0.981 |
|
1.092 |
1.095 |
-0.003 |
0.998 |
|
43.12 |
19.50 |
23.63 |
2.212 |
|
106.72 |
|
|
|
6 |
A |
A |
|
2843 |
2864 |
-21.2 |
0.993 |
|
1.074 |
1.071 |
0.003 |
1.003 |
|
97.70 |
65.15 |
32.56 |
1.500 |
|
130.36 |
|
|
|
7 |
A |
A |
|
1688 |
1610 |
78.3 |
1.049 |
|
5.489 |
5.254 |
0.235 |
1.045 |
|
37.90 |
28.36 |
9.54 |
1.336 |
|
9.05 |
|
|
|
8 |
A |
A |
|
1633 |
1556 |
77.4 |
1.050 |
|
6.120 |
6.104 |
0.017 |
1.003 |
|
60.65 |
29.49 |
31.16 |
2.057 |
|
87.62 |
|
|
|
9 |
A |
A |
|
1493 |
1462 |
30.9 |
1.021 |
|
1.105 |
1.118 |
-0.013 |
0.989 |
|
0.34 |
1.22 |
-0.87 |
0.284 |
|
17.64 |
|
|
|
10 |
A |
A |
|
1423 |
1397 |
26.6 |
1.019 |
|
1.675 |
1.816 |
-0.141 |
0.923 |
|
12.16 |
6.89 |
5.26 |
1.764 |
|
6.75 |
|
|
|
11 |
A |
A |
|
1402 |
1360 |
41.7 |
1.031 |
|
1.580 |
1.536 |
0.044 |
1.028 |
|
4.09 |
8.75 |
-4.66 |
0.467 |
|
5.06 |
|
|
|
12 |
A |
A |
|
1342 |
1312 |
29.6 |
1.023 |
|
1.220 |
1.219 |
0.002 |
1.001 |
|
1.12 |
0.26 |
0.86 |
4.284 |
|
1.24 |
|
|
|
13 |
A |
A |
|
1258 |
1239 |
18.8 |
1.015 |
|
1.124 |
1.129 |
-0.006 |
0.995 |
|
8.65 |
5.03 |
3.62 |
1.718 |
|
8.70 |
|
|
|
14 |
A |
A |
|
1236 |
1211 |
25.8 |
1.021 |
|
1.703 |
1.516 |
0.187 |
1.124 |
|
78.15 |
53.81 |
24.34 |
1.452 |
|
7.30 |
|
|
|
15 |
A |
A |
|
1161 |
1144 |
17.1 |
1.015 |
|
1.137 |
1.149 |
-0.012 |
0.989 |
|
1.48 |
0.63 |
0.86 |
2.366 |
|
20.43 |
|
|
|
16 |
A |
A |
|
1096 |
1067 |
29.8 |
1.028 |
|
1.775 |
1.832 |
-0.057 |
0.969 |
|
63.14 |
46.85 |
16.29 |
1.348 |
|
6.07 |
|
|
|
17 |
A |
A |
|
1058 |
1049 |
8.4 |
1.008 |
|
2.112 |
2.159 |
-0.047 |
0.978 |
|
9.96 |
4.50 |
5.45 |
2.210 |
|
1.88 |
|
|
|
18 |
A |
A |
|
994 |
966 |
27.6 |
1.029 |
|
1.338 |
2.612 |
-1.275 |
0.512 |
|
1.60 |
4.43 |
-2.83 |
0.361 |
|
3.41 |
|
|
|
19 |
A |
A |
|
965 |
951 |
14.0 |
1.015 |
|
1.350 |
2.432 |
-1.082 |
0.555 |
|
0.26 |
19.68 |
-19.42 |
0.013 |
|
2.34 |
|
|
|
20 |
A |
A |
|
962 |
917 |
45.2 |
1.049 |
|
2.643 |
4.536 |
-1.893 |
0.583 |
|
37.95 |
17.13 |
20.82 |
2.216 |
|
2.89 |
|
|
|
21 |
A |
A |
|
939 |
879 |
60.1 |
1.068 |
|
2.528 |
1.240 |
1.288 |
2.038 |
|
3.24 |
0.48 |
2.77 |
6.819 |
|
5.06 |
|
|
|
22 |
A |
A |
|
919 |
845 |
73.6 |
1.087 |
|
3.433 |
1.389 |
2.044 |
2.472 |
|
11.56 |
2.32 |
9.25 |
4.994 |
|
7.76 |
|
|
|
23 |
A |
A |
|
851 |
827 |
23.8 |
1.029 |
|
3.576 |
2.836 |
0.740 |
1.261 |
|
9.36 |
8.58 |
0.78 |
1.091 |
|
8.98 |
|
|
|
24 |
A |
A |
|
782 |
726 |
55.6 |
1.077 |
|
1.368 |
1.296 |
0.072 |
1.056 |
|
15.99 |
23.81 |
-7.81 |
0.672 |
|
7.81 |
|
|
|
25 |
A |
A |
|
723 |
685 |
37.8 |
1.055 |
|
1.409 |
1.624 |
-0.216 |
0.867 |
|
43.66 |
32.42 |
11.24 |
1.347 |
|
5.33 |
|
|
|
26 |
A |
A |
|
598 |
574 |
24.6 |
1.043 |
|
5.184 |
4.204 |
0.981 |
1.233 |
|
0.05 |
0.56 |
-0.51 |
0.090 |
|
5.24 |
|
|
|
27 |
A |
A |
|
545 |
537 |
8.2 |
1.015 |
|
2.903 |
4.205 |
-1.302 |
0.690 |
|
19.35 |
13.55 |
5.80 |
1.428 |
|
1.44 |
|
|
|
28 |
A |
A |
|
487 |
462 |
25.1 |
1.054 |
|
3.488 |
3.012 |
0.476 |
1.158 |
|
15.91 |
16.79 |
-0.89 |
0.947 |
|
2.13 |
|
|
|
29 |
A |
A |
|
321 |
311 |
10.3 |
1.033 |
|
2.769 |
2.968 |
-0.199 |
0.933 |
|
13.62 |
13.99 |
-0.37 |
0.974 |
|
4.85 |
|
|
|
30 |
A |
A |
|
152 |
210 |
-57.8 |
0.725 |
|
2.284 |
2.135 |
0.149 |
1.070 |
|
3.55 |
2.57 |
0.98 |
1.381 |
|
1.44 |
|
|
|
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.