Compare vibrational frequencies for two calculations
for C5H5NO (3-Pyridinol)
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' |
|
3693 |
3533 |
160.3 |
1.045 |
|
1.067 |
1.066 |
0.001 |
1.001 |
|
89.26 |
64.21 |
25.05 |
1.390 |
|
|
|
|
|
2 |
A' |
A' |
|
3057 |
3072 |
-15.6 |
0.995 |
|
1.099 |
1.098 |
0.000 |
1.000 |
|
10.94 |
4.01 |
6.93 |
2.727 |
|
|
|
|
|
3 |
A' |
A' |
|
3044 |
3060 |
-16.0 |
0.995 |
|
1.094 |
1.093 |
0.001 |
1.001 |
|
24.17 |
12.05 |
12.13 |
2.007 |
|
|
|
|
|
4 |
A' |
A' |
|
3029 |
3044 |
-15.1 |
0.995 |
|
1.089 |
1.089 |
-0.000 |
1.000 |
|
7.32 |
7.04 |
0.28 |
1.040 |
|
|
|
|
|
5 |
A' |
A' |
|
2998 |
3002 |
-4.0 |
0.999 |
|
1.091 |
1.091 |
0.000 |
1.000 |
|
39.58 |
25.56 |
14.02 |
1.548 |
|
|
|
|
|
6 |
A' |
A' |
|
1626 |
1576 |
50.1 |
1.032 |
|
6.149 |
5.753 |
0.396 |
1.069 |
|
18.68 |
18.36 |
0.32 |
1.017 |
|
|
|
|
|
7 |
A' |
A' |
|
1618 |
1562 |
55.3 |
1.035 |
|
5.410 |
5.754 |
-0.344 |
0.940 |
|
19.01 |
24.70 |
-5.69 |
0.770 |
|
|
|
|
|
8 |
A' |
A' |
|
1502 |
1457 |
45.1 |
1.031 |
|
2.380 |
2.325 |
0.055 |
1.024 |
|
26.87 |
24.45 |
2.43 |
1.099 |
|
|
|
|
|
9 |
A' |
A' |
|
1449 |
1412 |
36.3 |
1.026 |
|
2.516 |
2.418 |
0.098 |
1.041 |
|
145.11 |
110.09 |
35.02 |
1.318 |
|
|
|
|
|
10 |
A' |
A' |
|
1348 |
1355 |
-6.8 |
0.995 |
|
1.221 |
9.030 |
-7.808 |
0.135 |
|
23.85 |
1.70 |
22.15 |
14.043 |
|
|
|
|
|
11 |
A' |
A' |
|
1276 |
1318 |
-42.7 |
0.968 |
|
2.890 |
1.225 |
1.665 |
2.359 |
|
83.68 |
26.65 |
57.03 |
3.140 |
|
|
|
|
|
12 |
A' |
A' |
|
1215 |
1255 |
-39.8 |
0.968 |
|
1.436 |
2.462 |
-1.026 |
0.583 |
|
148.79 |
59.67 |
89.12 |
2.494 |
|
|
|
|
|
13 |
A' |
A' |
|
1198 |
1178 |
19.7 |
1.017 |
|
1.337 |
1.364 |
-0.027 |
0.980 |
|
36.06 |
44.88 |
-8.82 |
0.804 |
|
|
|
|
|
14 |
A' |
A' |
|
1107 |
1162 |
-55.2 |
0.953 |
|
1.690 |
1.318 |
0.372 |
1.282 |
|
4.65 |
123.59 |
-118.93 |
0.038 |
|
|
|
|
|
15 |
A' |
A' |
|
1059 |
1082 |
-23.6 |
0.978 |
|
2.854 |
1.430 |
1.423 |
1.995 |
|
23.52 |
6.93 |
16.59 |
3.393 |
|
|
|
|
|
16 |
A' |
A' |
|
1028 |
1016 |
12.3 |
1.012 |
|
2.440 |
2.564 |
-0.124 |
0.952 |
|
11.44 |
1.99 |
9.45 |
5.762 |
|
|
|
|
|
17 |
A' |
A' |
|
998 |
986 |
12.1 |
1.012 |
|
4.713 |
4.153 |
0.560 |
1.135 |
|
5.87 |
7.48 |
-1.62 |
0.784 |
|
|
|
|
|
18 |
A' |
A' |
|
814 |
800 |
14.6 |
1.018 |
|
7.053 |
7.396 |
-0.343 |
0.954 |
|
9.07 |
6.75 |
2.32 |
1.343 |
|
|
|
|
|
19 |
A' |
A' |
|
616 |
597 |
18.0 |
1.030 |
|
7.755 |
7.775 |
-0.020 |
0.997 |
|
4.40 |
4.07 |
0.33 |
1.081 |
|
|
|
|
|
20 |
A' |
A' |
|
534 |
520 |
13.2 |
1.025 |
|
7.580 |
7.608 |
-0.028 |
0.996 |
|
7.05 |
5.34 |
1.71 |
1.320 |
|
|
|
|
|
21 |
A' |
A' |
|
386 |
373 |
13.1 |
1.035 |
|
4.087 |
4.117 |
-0.030 |
0.993 |
|
14.91 |
14.95 |
-0.04 |
0.997 |
|
|
|
|
|
22 |
A" |
A" |
|
999 |
867 |
131.8 |
1.152 |
|
1.355 |
1.293 |
0.063 |
1.049 |
|
0.20 |
0.02 |
0.17 |
8.194 |
|
|
|
|
|
23 |
A" |
A" |
|
952 |
850 |
102.5 |
1.121 |
|
1.390 |
1.253 |
0.138 |
1.110 |
|
3.52 |
0.07 |
3.45 |
50.254 |
|
|
|
|
|
24 |
A" |
A" |
|
912 |
819 |
93.5 |
1.114 |
|
1.364 |
1.237 |
0.126 |
1.102 |
|
2.09 |
0.12 |
1.97 |
17.793 |
|
|
|
|
|
25 |
A" |
A" |
|
817 |
734 |
83.4 |
1.114 |
|
1.533 |
1.258 |
0.275 |
1.219 |
|
43.34 |
59.71 |
-16.37 |
0.726 |
|
|
|
|
|
26 |
A" |
A" |
|
703 |
616 |
86.8 |
1.141 |
|
2.328 |
7.408 |
-5.080 |
0.314 |
|
23.62 |
3.34 |
20.29 |
7.078 |
|
|
|
|
|
27 |
A" |
A" |
|
519 |
475 |
43.9 |
1.092 |
|
3.894 |
3.981 |
-0.086 |
0.978 |
|
0.74 |
0.00 |
0.74 |
3706.500 |
|
|
|
|
|
28 |
A" |
A" |
|
422 |
383 |
38.2 |
1.100 |
|
3.319 |
3.721 |
-0.402 |
0.892 |
|
5.54 |
5.28 |
0.26 |
1.050 |
|
|
|
|
|
29 |
A" |
A" |
|
269 |
334 |
-65.2 |
0.805 |
|
1.222 |
1.108 |
0.114 |
1.103 |
|
147.52 |
141.69 |
5.83 |
1.041 |
|
|
|
|
|
30 |
A" |
A" |
|
235 |
214 |
20.6 |
1.096 |
|
3.012 |
3.961 |
-0.949 |
0.760 |
|
6.90 |
0.22 |
6.68 |
31.513 |
|
|
|
|
|
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.