Compare vibrational frequencies for two calculations
for C2H4N2S2 (Ethanedithioamide)
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 |
Ag |
Ag |
|
3530 |
3497 |
33.5 |
1.010 |
|
1.104 |
1.101 |
0.003 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Ag |
Ag |
|
3395 |
3329 |
65.5 |
1.020 |
|
1.048 |
1.049 |
-0.001 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
Ag |
Ag |
|
1636 |
1579 |
56.4 |
1.036 |
|
1.425 |
1.817 |
-0.392 |
0.784 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
4 |
Ag |
Ag |
|
1402 |
1392 |
10.5 |
1.008 |
|
3.170 |
2.177 |
0.993 |
1.456 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
5 |
Ag |
Ag |
|
1332 |
1278 |
53.8 |
1.042 |
|
2.831 |
2.995 |
-0.164 |
0.945 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
6 |
Ag |
Ag |
|
947 |
923 |
24.3 |
1.026 |
|
1.906 |
1.934 |
-0.028 |
0.986 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
Ag |
Ag |
|
644 |
653 |
-9.2 |
0.986 |
|
6.868 |
6.686 |
0.182 |
1.027 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
8 |
Ag |
Ag |
|
408 |
409 |
-1.2 |
0.997 |
|
3.675 |
3.610 |
0.065 |
1.018 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
9 |
Ag |
Ag |
|
319 |
328 |
-8.4 |
0.974 |
|
13.448 |
10.242 |
3.206 |
1.313 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
10 |
Au |
Au |
|
639 |
617 |
21.8 |
1.035 |
|
1.068 |
1.051 |
0.017 |
1.016 |
|
0.45 |
4.25 |
-3.80 |
0.106 |
|
|
|
|
|
11 |
Au |
Au |
|
579 |
447 |
131.5 |
1.294 |
|
1.384 |
1.474 |
-0.090 |
0.939 |
|
507.43 |
405.53 |
101.91 |
1.251 |
|
|
|
|
|
12 |
Au |
Au |
|
384 |
368 |
16.6 |
1.045 |
|
3.368 |
2.903 |
0.464 |
1.160 |
|
25.92 |
58.97 |
-33.06 |
0.439 |
|
|
|
|
|
13 |
Au |
Au |
|
10i |
13 |
-22.8 |
-0.788 |
|
7.620 |
8.870 |
-1.250 |
0.859 |
|
16.00 |
6.09 |
9.91 |
2.627 |
|
|
|
|
|
14 |
Bg |
Bg |
|
713 |
665 |
47.8 |
1.072 |
|
4.028 |
3.525 |
0.503 |
1.143 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
15 |
Bg |
Bg |
|
636 |
614 |
22.7 |
1.037 |
|
1.227 |
1.253 |
-0.025 |
0.980 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
16 |
Bg |
Bg |
|
551 |
422 |
128.7 |
1.305 |
|
1.208 |
1.237 |
-0.028 |
0.977 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
17 |
Bu |
Bu |
|
3531 |
3498 |
33.0 |
1.009 |
|
1.104 |
1.101 |
0.003 |
1.003 |
|
249.85 |
220.23 |
29.62 |
1.134 |
|
|
|
|
|
18 |
Bu |
Bu |
|
3399 |
3335 |
64.6 |
1.019 |
|
1.049 |
1.050 |
-0.001 |
0.999 |
|
302.47 |
269.31 |
33.16 |
1.123 |
|
|
|
|
|
19 |
Bu |
Bu |
|
1612 |
1541 |
70.6 |
1.046 |
|
1.292 |
1.478 |
-0.186 |
0.874 |
|
547.13 |
507.79 |
39.34 |
1.077 |
|
|
|
|
|
20 |
Bu |
Bu |
|
1381 |
1387 |
-6.0 |
0.996 |
|
3.931 |
2.948 |
0.983 |
1.333 |
|
567.44 |
299.54 |
267.90 |
1.894 |
|
|
|
|
|
21 |
Bu |
Bu |
|
1219 |
1185 |
33.9 |
1.029 |
|
1.678 |
1.876 |
-0.199 |
0.894 |
|
222.45 |
100.03 |
122.42 |
2.224 |
|
|
|
|
|
22 |
Bu |
Bu |
|
820 |
859 |
-38.4 |
0.955 |
|
3.923 |
3.192 |
0.731 |
1.229 |
|
185.76 |
38.19 |
147.57 |
4.864 |
|
|
|
|
|
23 |
Bu |
Bu |
|
453 |
443 |
9.6 |
1.022 |
|
3.316 |
3.179 |
0.138 |
1.043 |
|
1.04 |
0.69 |
0.35 |
1.513 |
|
|
|
|
|
24 |
Bu |
Bu |
|
274 |
276 |
-2.0 |
0.993 |
|
7.429 |
7.280 |
0.149 |
1.020 |
|
27.61 |
23.02 |
4.59 |
1.200 |
|
|
|
|
|
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.