Compare vibrational frequencies for two calculations
for C3H7ONO (Propyl nitrite)
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' |
|
2945 |
3021 |
-75.6 |
0.975 |
|
1.101 |
1.103 |
-0.002 |
0.999 |
|
44.71 |
20.76 |
23.95 |
2.154 |
|
|
|
|
|
2 |
A' |
A' |
|
2905 |
2946 |
-40.7 |
0.986 |
|
1.057 |
1.060 |
-0.003 |
0.997 |
|
48.63 |
23.42 |
25.21 |
2.077 |
|
|
|
|
|
3 |
A' |
A' |
|
2895 |
2931 |
-35.6 |
0.988 |
|
1.062 |
1.038 |
0.024 |
1.023 |
|
12.46 |
23.53 |
-11.07 |
0.530 |
|
|
|
|
|
4 |
A' |
A' |
|
2878 |
2927 |
-49.2 |
0.983 |
|
1.038 |
1.056 |
-0.018 |
0.983 |
|
27.74 |
12.51 |
15.23 |
2.218 |
|
|
|
|
|
5 |
A' |
A' |
|
1809 |
1531 |
277.7 |
1.181 |
|
14.285 |
9.189 |
5.096 |
1.555 |
|
242.79 |
93.80 |
148.99 |
2.588 |
|
|
|
|
|
6 |
A' |
A' |
|
1504 |
1490 |
14.9 |
1.010 |
|
1.090 |
1.123 |
-0.032 |
0.971 |
|
9.48 |
20.78 |
-11.30 |
0.456 |
|
|
|
|
|
7 |
A' |
A' |
|
1487 |
1480 |
7.0 |
1.005 |
|
1.105 |
1.092 |
0.014 |
1.012 |
|
3.38 |
2.44 |
0.94 |
1.383 |
|
|
|
|
|
8 |
A' |
A' |
|
1472 |
1469 |
3.0 |
1.002 |
|
1.051 |
1.058 |
-0.007 |
0.994 |
|
0.72 |
2.42 |
-1.70 |
0.298 |
|
|
|
|
|
9 |
A' |
A' |
|
1421 |
1391 |
30.5 |
1.022 |
|
1.477 |
1.257 |
0.220 |
1.175 |
|
23.28 |
2.50 |
20.78 |
9.322 |
|
|
|
|
|
10 |
A' |
A' |
|
1409 |
1375 |
34.0 |
1.025 |
|
1.235 |
1.522 |
-0.287 |
0.812 |
|
7.77 |
27.11 |
-19.34 |
0.287 |
|
|
|
|
|
11 |
A' |
A' |
|
1322 |
1288 |
34.1 |
1.026 |
|
1.345 |
1.319 |
0.027 |
1.020 |
|
14.32 |
10.62 |
3.70 |
1.348 |
|
|
|
|
|
12 |
A' |
A' |
|
1147 |
1125 |
22.6 |
1.020 |
|
3.381 |
2.459 |
0.922 |
1.375 |
|
16.46 |
4.67 |
11.79 |
3.527 |
|
|
|
|
|
13 |
A' |
A' |
|
1080 |
1041 |
38.7 |
1.037 |
|
4.080 |
2.813 |
1.267 |
1.450 |
|
166.02 |
16.34 |
149.68 |
10.162 |
|
|
|
|
|
14 |
A' |
A' |
|
1016 |
1015 |
1.6 |
1.002 |
|
5.570 |
5.231 |
0.339 |
1.065 |
|
469.33 |
23.35 |
445.99 |
20.102 |
|
|
|
|
|
15 |
A' |
A' |
|
1005 |
902 |
102.5 |
1.114 |
|
2.731 |
1.708 |
1.023 |
1.599 |
|
42.73 |
91.37 |
-48.64 |
0.468 |
|
|
|
|
|
16 |
A' |
A' |
|
885 |
816 |
68.7 |
1.084 |
|
1.839 |
8.915 |
-7.076 |
0.206 |
|
2.89 |
503.78 |
-500.89 |
0.006 |
|
|
|
|
|
17 |
A' |
A' |
|
695 |
627 |
68.0 |
1.108 |
|
6.722 |
7.035 |
-0.313 |
0.956 |
|
3.29 |
45.69 |
-42.41 |
0.072 |
|
|
|
|
|
18 |
A' |
A' |
|
398 |
373 |
24.9 |
1.067 |
|
5.169 |
5.114 |
0.055 |
1.011 |
|
2.08 |
0.00 |
2.08 |
507.707 |
|
|
|
|
|
19 |
A' |
A' |
|
345 |
337 |
7.9 |
1.023 |
|
3.627 |
3.719 |
-0.093 |
0.975 |
|
0.19 |
2.40 |
-2.21 |
0.078 |
|
|
|
|
|
20 |
A' |
A' |
|
155 |
148 |
6.2 |
1.042 |
|
4.106 |
4.233 |
-0.128 |
0.970 |
|
0.94 |
0.32 |
0.62 |
2.980 |
|
|
|
|
|
21 |
A" |
A" |
|
2956 |
3016 |
-60.0 |
0.980 |
|
1.110 |
1.105 |
0.005 |
1.005 |
|
96.95 |
48.10 |
48.85 |
2.016 |
|
|
|
|
|
22 |
A" |
A" |
|
2934 |
2998 |
-64.1 |
0.979 |
|
1.106 |
1.108 |
-0.002 |
0.998 |
|
14.73 |
8.29 |
6.43 |
1.776 |
|
|
|
|
|
23 |
A" |
A" |
|
2917 |
2981 |
-63.5 |
0.979 |
|
1.105 |
1.108 |
-0.004 |
0.997 |
|
2.51 |
6.76 |
-4.25 |
0.371 |
|
|
|
|
|
24 |
A" |
A" |
|
1478 |
1477 |
1.2 |
1.001 |
|
1.041 |
1.041 |
-0.001 |
0.999 |
|
6.25 |
8.23 |
-1.98 |
0.759 |
|
|
|
|
|
25 |
A" |
A" |
|
1299 |
1281 |
18.1 |
1.014 |
|
1.077 |
1.099 |
-0.022 |
0.980 |
|
0.11 |
0.01 |
0.10 |
9.991 |
|
|
|
|
|
26 |
A" |
A" |
|
1253 |
1231 |
22.5 |
1.018 |
|
1.195 |
1.255 |
-0.059 |
0.953 |
|
0.79 |
0.06 |
0.73 |
12.560 |
|
|
|
|
|
27 |
A" |
A" |
|
1172 |
1154 |
18.2 |
1.016 |
|
1.615 |
1.485 |
0.130 |
1.088 |
|
2.11 |
0.79 |
1.32 |
2.674 |
|
|
|
|
|
28 |
A" |
A" |
|
876 |
874 |
2.3 |
1.003 |
|
1.134 |
1.133 |
0.001 |
1.001 |
|
1.41 |
1.40 |
0.01 |
1.007 |
|
|
|
|
|
29 |
A" |
A" |
|
738 |
741 |
-2.5 |
0.997 |
|
1.078 |
1.073 |
0.004 |
1.004 |
|
0.77 |
2.02 |
-1.25 |
0.382 |
|
|
|
|
|
30 |
A" |
A" |
|
226 |
233 |
-7.0 |
0.970 |
|
1.128 |
1.121 |
0.006 |
1.006 |
|
0.02 |
0.02 |
-0.00 |
0.986 |
|
|
|
|
|
31 |
A" |
A" |
|
191 |
201 |
-10.0 |
0.950 |
|
4.282 |
4.314 |
-0.032 |
0.992 |
|
0.66 |
1.15 |
-0.48 |
0.578 |
|
|
|
|
|
32 |
A" |
A" |
|
100 |
97 |
2.1 |
1.021 |
|
3.177 |
3.130 |
0.046 |
1.015 |
|
2.93 |
1.36 |
1.57 |
2.160 |
|
|
|
|
|
33 |
A" |
A" |
|
45 |
55i |
99.8 |
-0.806 |
|
5.130 |
4.940 |
0.190 |
1.038 |
|
0.06 |
0.14 |
-0.09 |
0.383 |
|
|
|
|
|
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.