Compare vibrational frequencies for two calculations
for CH6N3+ (guanidinium)
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' |
|
3444 |
3430 |
14.3 |
1.004 |
|
1.052 |
1.052 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
A1' |
A1' |
|
1678 |
1641 |
37.2 |
1.023 |
|
1.135 |
1.137 |
-0.003 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
A1' |
A1' |
|
992 |
990 |
2.0 |
1.002 |
|
4.469 |
4.432 |
0.037 |
1.008 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
4 |
A1" |
A1" |
|
82 |
228i |
310.9 |
-0.361 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
5 |
A2' |
A2' |
|
3532 |
3525 |
7.7 |
1.002 |
|
1.107 |
1.106 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
6 |
A2' |
A2' |
|
1016 |
985 |
31.4 |
1.032 |
|
1.180 |
1.182 |
-0.002 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
A2" |
A2" |
|
716 |
652 |
63.2 |
1.097 |
|
9.426 |
4.620 |
4.805 |
2.040 |
|
33.29 |
14.96 |
18.33 |
2.225 |
|
|
|
|
|
8 |
A2" |
A2" |
|
465 |
372 |
93.0 |
1.250 |
|
1.144 |
1.309 |
-0.165 |
0.874 |
|
1078.61 |
994.73 |
83.88 |
1.084 |
|
|
|
|
|
9 |
E' |
E' |
|
3538 |
3529 |
8.6 |
1.002 |
|
1.109 |
1.108 |
0.002 |
1.001 |
|
223.86 |
211.42 |
12.43 |
1.059 |
|
|
|
|
|
10 |
E' |
E' |
|
3538 |
3529 |
8.6 |
1.002 |
|
1.109 |
1.108 |
0.002 |
1.001 |
|
223.86 |
211.42 |
12.43 |
1.059 |
|
|
|
|
|
11 |
E' |
E' |
|
3426 |
3412 |
14.4 |
1.004 |
|
1.047 |
1.047 |
0.000 |
1.000 |
|
239.52 |
271.71 |
-32.19 |
0.882 |
|
|
|
|
|
12 |
E' |
E' |
|
3426 |
3412 |
14.4 |
1.004 |
|
1.047 |
1.047 |
0.000 |
1.000 |
|
239.52 |
271.71 |
-32.19 |
0.882 |
|
|
|
|
|
13 |
E' |
E' |
|
1666 |
1664 |
1.4 |
1.001 |
|
1.894 |
3.137 |
-1.243 |
0.604 |
|
530.01 |
513.15 |
16.87 |
1.033 |
|
|
|
|
|
14 |
E' |
E' |
|
1666 |
1664 |
1.4 |
1.001 |
|
1.894 |
3.137 |
-1.243 |
0.604 |
|
530.01 |
513.15 |
16.87 |
1.033 |
|
|
|
|
|
15 |
E' |
E' |
|
1561 |
1547 |
14.3 |
1.009 |
|
1.777 |
1.330 |
0.446 |
1.336 |
|
56.33 |
0.27 |
56.06 |
207.872 |
|
|
|
|
|
16 |
E' |
E' |
|
1561 |
1547 |
14.3 |
1.009 |
|
1.777 |
1.330 |
0.446 |
1.336 |
|
56.33 |
0.27 |
56.06 |
207.872 |
|
|
|
|
|
17 |
E' |
E' |
|
1091 |
1075 |
15.9 |
1.015 |
|
1.556 |
1.515 |
0.041 |
1.027 |
|
7.08 |
1.43 |
5.65 |
4.964 |
|
|
|
|
|
18 |
E' |
E' |
|
1091 |
1075 |
15.9 |
1.015 |
|
1.556 |
1.515 |
0.041 |
1.027 |
|
7.08 |
1.43 |
5.65 |
4.964 |
|
|
|
|
|
19 |
E' |
E' |
|
494 |
485 |
8.9 |
1.018 |
|
2.280 |
2.272 |
0.008 |
1.003 |
|
0.03 |
0.00 |
0.03 |
54.200 |
|
|
|
|
|
20 |
E' |
E' |
|
494 |
485 |
8.9 |
1.018 |
|
2.280 |
2.272 |
0.008 |
1.003 |
|
0.03 |
0.00 |
0.03 |
54.200 |
|
|
|
|
|
21 |
E" |
E" |
|
539 |
532 |
7.5 |
1.014 |
|
1.053 |
1.044 |
0.009 |
1.009 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
22 |
E" |
E" |
|
539 |
532 |
7.5 |
1.014 |
|
1.053 |
1.044 |
0.009 |
1.009 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
23 |
E" |
E" |
|
318 |
205 |
112.4 |
1.547 |
|
1.248 |
1.263 |
-0.015 |
0.988 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
24 |
E" |
E" |
|
318 |
205 |
112.4 |
1.547 |
|
1.248 |
1.263 |
-0.015 |
0.988 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
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.