Compare vibrational frequencies for two calculations
for CH6N4S (Carbonothioic dihydrazide)
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 |
|
3476 |
3419 |
57.6 |
1.017 |
|
1.080 |
1.099 |
-0.019 |
0.983 |
|
62.32 |
4.13 |
58.19 |
15.097 |
|
|
|
|
|
2 |
A |
A |
|
3462 |
3404 |
57.6 |
1.017 |
|
1.101 |
1.095 |
0.006 |
1.005 |
|
5.92 |
7.84 |
-1.93 |
0.754 |
|
|
|
|
|
3 |
A |
A |
|
3448 |
3374 |
74.5 |
1.022 |
|
1.077 |
1.078 |
-0.001 |
0.999 |
|
75.32 |
31.46 |
43.86 |
2.394 |
|
|
|
|
|
4 |
A |
A |
|
3436 |
3356 |
79.1 |
1.024 |
|
1.100 |
1.077 |
0.023 |
1.021 |
|
8.46 |
86.60 |
-78.14 |
0.098 |
|
|
|
|
|
5 |
A |
A |
|
3370 |
3313 |
56.3 |
1.017 |
|
1.046 |
1.046 |
-0.000 |
1.000 |
|
1.48 |
0.73 |
0.75 |
2.034 |
|
|
|
|
|
6 |
A |
A |
|
3352 |
3292 |
60.5 |
1.018 |
|
1.047 |
1.050 |
-0.003 |
0.997 |
|
3.70 |
1.95 |
1.75 |
1.899 |
|
|
|
|
|
7 |
A |
A |
|
1683 |
1650 |
33.3 |
1.020 |
|
1.157 |
1.164 |
-0.007 |
0.994 |
|
77.35 |
61.33 |
16.01 |
1.261 |
|
|
|
|
|
8 |
A |
A |
|
1676 |
1634 |
41.8 |
1.026 |
|
1.103 |
1.094 |
0.009 |
1.008 |
|
36.25 |
27.50 |
8.75 |
1.318 |
|
|
|
|
|
9 |
A |
A |
|
1568 |
1511 |
56.9 |
1.038 |
|
1.767 |
2.137 |
-0.370 |
0.827 |
|
156.30 |
116.46 |
39.84 |
1.342 |
|
|
|
|
|
10 |
A |
A |
|
1522 |
1460 |
62.4 |
1.043 |
|
1.633 |
1.661 |
-0.029 |
0.983 |
|
130.69 |
186.42 |
-55.72 |
0.701 |
|
|
|
|
|
11 |
A |
A |
|
1364 |
1335 |
28.8 |
1.022 |
|
2.420 |
1.885 |
0.535 |
1.284 |
|
120.56 |
61.34 |
59.21 |
1.965 |
|
|
|
|
|
12 |
A |
A |
|
1310 |
1283 |
27.0 |
1.021 |
|
1.147 |
1.142 |
0.005 |
1.004 |
|
1.59 |
2.64 |
-1.05 |
0.604 |
|
|
|
|
|
13 |
A |
A |
|
1296 |
1261 |
34.4 |
1.027 |
|
1.138 |
1.253 |
-0.115 |
0.908 |
|
1.43 |
45.01 |
-43.58 |
0.032 |
|
|
|
|
|
14 |
A |
A |
|
1268 |
1240 |
27.9 |
1.023 |
|
2.343 |
2.002 |
0.342 |
1.171 |
|
140.45 |
76.02 |
64.42 |
1.847 |
|
|
|
|
|
15 |
A |
A |
|
1161 |
1150 |
10.7 |
1.009 |
|
3.564 |
2.799 |
0.764 |
1.273 |
|
94.82 |
103.73 |
-8.91 |
0.914 |
|
|
|
|
|
16 |
A |
A |
|
1078 |
1064 |
13.7 |
1.013 |
|
4.492 |
2.837 |
1.655 |
1.583 |
|
62.92 |
31.24 |
31.68 |
2.014 |
|
|
|
|
|
17 |
A |
A |
|
965 |
944 |
21.3 |
1.023 |
|
1.586 |
1.839 |
-0.253 |
0.863 |
|
188.05 |
158.80 |
29.25 |
1.184 |
|
|
|
|
|
18 |
A |
A |
|
869 |
876 |
-7.6 |
0.991 |
|
1.468 |
1.601 |
-0.133 |
0.917 |
|
209.43 |
151.66 |
57.77 |
1.381 |
|
|
|
|
|
19 |
A |
A |
|
744 |
761 |
-16.2 |
0.979 |
|
4.337 |
3.488 |
0.849 |
1.243 |
|
32.08 |
13.62 |
18.46 |
2.356 |
|
|
|
|
|
20 |
A |
A |
|
652 |
632 |
20.3 |
1.032 |
|
3.826 |
1.702 |
2.124 |
2.248 |
|
36.32 |
63.01 |
-26.69 |
0.576 |
|
|
|
|
|
21 |
A |
A |
|
603 |
606 |
-2.4 |
0.996 |
|
1.146 |
2.349 |
-1.203 |
0.488 |
|
51.45 |
18.91 |
32.54 |
2.721 |
|
|
|
|
|
22 |
A |
A |
|
574 |
586 |
-12.2 |
0.979 |
|
5.416 |
2.557 |
2.859 |
2.118 |
|
1.95 |
52.30 |
-50.35 |
0.037 |
|
|
|
|
|
23 |
A |
A |
|
508 |
536 |
-28.0 |
0.948 |
|
1.134 |
1.654 |
-0.519 |
0.686 |
|
110.21 |
138.28 |
-28.07 |
0.797 |
|
|
|
|
|
24 |
A |
A |
|
460 |
458 |
1.6 |
1.004 |
|
7.138 |
5.070 |
2.068 |
1.408 |
|
1.79 |
3.73 |
-1.94 |
0.479 |
|
|
|
|
|
25 |
A |
A |
|
316 |
325 |
-9.0 |
0.972 |
|
1.123 |
1.330 |
-0.207 |
0.844 |
|
92.84 |
43.63 |
49.21 |
2.128 |
|
|
|
|
|
26 |
A |
A |
|
282 |
268 |
14.1 |
1.053 |
|
5.146 |
3.127 |
2.019 |
1.646 |
|
8.08 |
24.58 |
-16.49 |
0.329 |
|
|
|
|
|
27 |
A |
A |
|
237 |
230 |
6.1 |
1.027 |
|
4.769 |
4.230 |
0.539 |
1.127 |
|
7.41 |
4.54 |
2.87 |
1.632 |
|
|
|
|
|
28 |
A |
A |
|
187 |
175 |
11.9 |
1.068 |
|
1.155 |
2.357 |
-1.203 |
0.490 |
|
57.39 |
13.61 |
43.78 |
4.218 |
|
|
|
|
|
29 |
A |
A |
|
143 |
140 |
3.2 |
1.023 |
|
3.956 |
1.619 |
2.337 |
2.443 |
|
12.80 |
36.82 |
-24.02 |
0.348 |
|
|
|
|
|
30 |
A |
A |
|
50 |
82 |
-32.5 |
0.604 |
|
3.890 |
3.094 |
0.796 |
1.257 |
|
13.04 |
38.55 |
-25.51 |
0.338 |
|
|
|
|
|
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.