Compare vibrational frequencies for two calculations
for C10H8 (Azulene)
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 |
A1 |
A1 |
|
3069 |
3082 |
-13.4 |
0.996 |
|
1.103 |
1.104 |
-0.001 |
0.999 |
|
27.07 |
8.50 |
18.57 |
3.184 |
|
|
|
|
|
| 2 |
A1 |
A1 |
|
3043 |
3059 |
-15.6 |
0.995 |
|
1.089 |
1.089 |
0.000 |
1.000 |
|
10.24 |
6.43 |
3.81 |
1.593 |
|
|
|
|
|
| 3 |
A1 |
A1 |
|
3028 |
3036 |
-7.7 |
0.997 |
|
1.094 |
1.094 |
0.000 |
1.000 |
|
39.38 |
24.50 |
14.88 |
1.607 |
|
|
|
|
|
| 4 |
A1 |
A1 |
|
3004 |
3008 |
-3.9 |
0.999 |
|
1.090 |
1.088 |
0.003 |
1.003 |
|
11.31 |
5.47 |
5.85 |
2.069 |
|
|
|
|
|
| 5 |
A1 |
A1 |
|
2992 |
2992 |
0.8 |
1.000 |
|
1.085 |
1.087 |
-0.002 |
0.998 |
|
0.13 |
0.44 |
-0.31 |
0.300 |
|
|
|
|
|
| 6 |
A1 |
A1 |
|
1604 |
1578 |
26.6 |
1.017 |
|
6.539 |
8.209 |
-1.670 |
0.797 |
|
119.37 |
23.34 |
96.02 |
5.114 |
|
|
|
|
|
| 7 |
A1 |
A1 |
|
1552 |
1520 |
32.4 |
1.021 |
|
3.072 |
3.204 |
-0.133 |
0.959 |
|
5.18 |
5.17 |
0.00 |
1.001 |
|
|
|
|
|
| 8 |
A1 |
A1 |
|
1463 |
1432 |
30.9 |
1.022 |
|
2.429 |
2.672 |
-0.243 |
0.909 |
|
38.46 |
20.42 |
18.04 |
1.883 |
|
|
|
|
|
| 9 |
A1 |
A1 |
|
1401 |
1375 |
26.4 |
1.019 |
|
2.784 |
2.298 |
0.487 |
1.212 |
|
194.18 |
65.34 |
128.83 |
2.972 |
|
|
|
|
|
| 10 |
A1 |
A1 |
|
1265 |
1252 |
12.7 |
1.010 |
|
2.661 |
2.693 |
-0.033 |
0.988 |
|
1.29 |
0.25 |
1.04 |
5.148 |
|
|
|
|
|
| 11 |
A1 |
A1 |
|
1209 |
1200 |
9.5 |
1.008 |
|
1.314 |
1.318 |
-0.004 |
0.997 |
|
0.00 |
1.53 |
-1.53 |
0.002 |
|
|
|
|
|
| 12 |
A1 |
A1 |
|
1054 |
1041 |
12.1 |
1.012 |
|
1.551 |
1.528 |
0.023 |
1.015 |
|
4.68 |
4.39 |
0.29 |
1.066 |
|
|
|
|
|
| 13 |
A1 |
A1 |
|
929 |
922 |
6.8 |
1.007 |
|
3.074 |
3.079 |
-0.006 |
0.998 |
|
1.33 |
0.66 |
0.67 |
2.010 |
|
|
|
|
|
| 14 |
A1 |
A1 |
|
884 |
871 |
12.3 |
1.014 |
|
5.731 |
5.747 |
-0.017 |
0.997 |
|
4.91 |
3.14 |
1.77 |
1.563 |
|
|
|
|
|
| 15 |
A1 |
A1 |
|
800 |
798 |
1.6 |
1.002 |
|
5.336 |
5.294 |
0.042 |
1.008 |
|
11.30 |
4.14 |
7.16 |
2.729 |
|
|
|
|
|
| 16 |
A1 |
A1 |
|
656 |
645 |
10.6 |
1.016 |
|
5.244 |
5.188 |
0.056 |
1.011 |
|
0.80 |
1.06 |
-0.26 |
0.758 |
|
|
|
|
|
| 17 |
A1 |
A1 |
|
396 |
388 |
7.5 |
1.019 |
|
6.934 |
6.941 |
-0.008 |
0.999 |
|
2.60 |
1.13 |
1.47 |
2.300 |
|
|
|
|
|
| 18 |
A2 |
A2 |
|
1005 |
868 |
137.2 |
1.158 |
|
1.367 |
1.254 |
0.113 |
1.090 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 19 |
A2 |
A2 |
|
873 |
798 |
74.6 |
1.094 |
|
1.398 |
1.245 |
0.153 |
1.123 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 20 |
A2 |
A2 |
|
794 |
672 |
121.3 |
1.180 |
|
1.355 |
1.207 |
0.149 |
1.123 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 21 |
A2 |
A2 |
|
698 |
545 |
152.6 |
1.280 |
|
3.376 |
9.638 |
-6.262 |
0.350 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 22 |
A2 |
A2 |
|
421 |
382 |
39.2 |
1.103 |
|
3.124 |
3.632 |
-0.508 |
0.860 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 23 |
A2 |
A2 |
|
160 |
137 |
23.7 |
1.173 |
|
3.869 |
3.991 |
-0.122 |
0.969 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 24 |
B1 |
B1 |
|
1021 |
873 |
148.0 |
1.170 |
|
1.321 |
1.312 |
0.009 |
1.007 |
|
0.24 |
3.81 |
-3.57 |
0.062 |
|
|
|
|
|
| 25 |
B1 |
B1 |
|
989 |
854 |
134.9 |
1.158 |
|
1.389 |
1.121 |
0.267 |
1.238 |
|
5.89 |
1.05 |
4.83 |
5.579 |
|
|
|
|
|
| 26 |
B1 |
B1 |
|
952 |
797 |
155.0 |
1.194 |
|
1.368 |
1.225 |
0.143 |
1.116 |
|
0.00 |
9.58 |
-9.57 |
0.000 |
|
|
|
|
|
| 27 |
B1 |
B1 |
|
778 |
697 |
81.1 |
1.116 |
|
1.284 |
1.238 |
0.046 |
1.037 |
|
130.54 |
82.48 |
48.06 |
1.583 |
|
|
|
|
|
| 28 |
B1 |
B1 |
|
739 |
680 |
58.8 |
1.086 |
|
1.163 |
1.105 |
0.058 |
1.053 |
|
3.15 |
36.36 |
-33.21 |
0.087 |
|
|
|
|
|
| 29 |
B1 |
B1 |
|
598 |
521 |
77.5 |
1.149 |
|
3.197 |
5.817 |
-2.620 |
0.550 |
|
3.47 |
0.48 |
2.99 |
7.210 |
|
|
|
|
|
| 30 |
B1 |
B1 |
|
566 |
480 |
85.5 |
1.178 |
|
2.597 |
4.765 |
-2.169 |
0.545 |
|
8.08 |
0.06 |
8.02 |
128.252 |
|
|
|
|
|
| 31 |
B1 |
B1 |
|
311 |
272 |
39.2 |
1.144 |
|
3.164 |
3.402 |
-0.238 |
0.930 |
|
9.15 |
6.59 |
2.56 |
1.388 |
|
|
|
|
|
| 32 |
B1 |
B1 |
|
168 |
157 |
11.5 |
1.074 |
|
3.844 |
3.819 |
0.025 |
1.007 |
|
1.24 |
1.70 |
-0.46 |
0.730 |
|
|
|
|
|
| 33 |
B2 |
B2 |
|
3058 |
3074 |
-15.3 |
0.995 |
|
1.095 |
1.095 |
0.000 |
1.000 |
|
21.56 |
8.36 |
13.20 |
2.579 |
|
|
|
|
|
| 34 |
B2 |
B2 |
|
3020 |
3029 |
-9.8 |
0.997 |
|
1.093 |
1.091 |
0.001 |
1.001 |
|
52.96 |
23.67 |
29.29 |
2.237 |
|
|
|
|
|
| 35 |
B2 |
B2 |
|
2997 |
2992 |
5.6 |
1.002 |
|
1.088 |
1.088 |
-0.000 |
1.000 |
|
9.99 |
17.99 |
-8.01 |
0.555 |
|
|
|
|
|
| 36 |
B2 |
B2 |
|
1611 |
1649 |
-38.3 |
0.977 |
|
4.123 |
8.154 |
-4.031 |
0.506 |
|
10.13 |
18.56 |
-8.43 |
0.546 |
|
|
|
|
|
| 37 |
B2 |
B2 |
|
1488 |
1567 |
-79.0 |
0.950 |
|
4.312 |
5.606 |
-1.294 |
0.769 |
|
13.73 |
5.26 |
8.48 |
2.613 |
|
|
|
|
|
| 38 |
B2 |
B2 |
|
1456 |
1445 |
10.3 |
1.007 |
|
1.814 |
2.861 |
-1.046 |
0.634 |
|
22.48 |
1.34 |
21.14 |
16.763 |
|
|
|
|
|
| 39 |
B2 |
B2 |
|
1391 |
1423 |
-31.6 |
0.978 |
|
1.887 |
2.445 |
-0.558 |
0.772 |
|
0.70 |
4.20 |
-3.50 |
0.167 |
|
|
|
|
|
| 40 |
B2 |
B2 |
|
1287 |
1362 |
-75.4 |
0.945 |
|
1.295 |
1.730 |
-0.435 |
0.749 |
|
1.68 |
4.72 |
-3.05 |
0.355 |
|
|
|
|
|
| 41 |
B2 |
B2 |
|
1266 |
1275 |
-9.1 |
0.993 |
|
1.484 |
1.310 |
0.174 |
1.133 |
|
9.43 |
4.77 |
4.65 |
1.974 |
|
|
|
|
|
| 42 |
B2 |
B2 |
|
1191 |
1229 |
-38.3 |
0.969 |
|
1.521 |
1.311 |
0.209 |
1.160 |
|
2.24 |
10.22 |
-7.98 |
0.219 |
|
|
|
|
|
| 43 |
B2 |
B2 |
|
1115 |
1155 |
-40.1 |
0.965 |
|
1.486 |
1.600 |
-0.114 |
0.928 |
|
0.10 |
0.22 |
-0.12 |
0.474 |
|
|
|
|
|
| 44 |
B2 |
B2 |
|
1035 |
1058 |
-22.8 |
0.978 |
|
1.684 |
1.420 |
0.264 |
1.186 |
|
0.05 |
11.71 |
-11.66 |
0.004 |
|
|
|
|
|
| 45 |
B2 |
B2 |
|
819 |
1021 |
-201.6 |
0.803 |
|
4.511 |
1.702 |
2.809 |
2.651 |
|
5.63 |
0.26 |
5.36 |
21.350 |
|
|
|
|
|
| 46 |
B2 |
B2 |
|
510 |
740 |
-230.1 |
0.689 |
|
5.432 |
5.482 |
-0.050 |
0.991 |
|
0.00 |
0.09 |
-0.09 |
0.000 |
|
|
|
|
|
| 47 |
B2 |
B2 |
|
325 |
474 |
-149.0 |
0.686 |
|
4.414 |
5.622 |
-1.207 |
0.785 |
|
0.76 |
1.94 |
-1.18 |
0.390 |
|
|
|
|
|
| 48 |
B2 |
B2 |
|
541i |
314 |
-855.7 |
-1.722 |
|
9.136 |
4.435 |
4.701 |
2.060 |
|
24.30 |
0.92 |
23.38 |
26.354 |
|
|
|
|
|
| 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.