Vibrational Frequencies calculated at mPW1PW91/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3251 |
3093 |
6.54 |
|
|
|
2 |
A1 |
3211 |
3055 |
18.70 |
|
|
|
3 |
A1 |
3197 |
3042 |
13.63 |
|
|
|
4 |
A1 |
1657 |
1577 |
47.53 |
|
|
|
5 |
A1 |
1461 |
1390 |
56.02 |
|
|
|
6 |
A1 |
1181 |
1123 |
1.56 |
|
|
|
7 |
A1 |
1094 |
1041 |
0.95 |
|
|
|
8 |
A1 |
1024 |
974 |
5.53 |
|
|
|
9 |
A1 |
698 |
665 |
4.26 |
|
|
|
10 |
A2 |
1012 |
963 |
0.00 |
|
|
|
11 |
A2 |
409 |
389 |
0.00 |
|
|
|
12 |
B1 |
1034 |
984 |
0.00 |
|
|
|
13 |
B1 |
990 |
942 |
0.07 |
|
|
|
14 |
B1 |
832 |
792 |
3.15 |
|
|
|
15 |
B1 |
743 |
707 |
38.69 |
|
|
|
16 |
B1 |
352 |
335 |
3.21 |
|
|
|
17 |
B2 |
3200 |
3045 |
25.63 |
|
|
|
18 |
B2 |
1655 |
1574 |
82.12 |
|
|
|
19 |
B2 |
1517 |
1443 |
9.70 |
|
|
|
20 |
B2 |
1405 |
1337 |
0.19 |
|
|
|
21 |
B2 |
1299 |
1236 |
1.37 |
|
|
|
22 |
B2 |
1252 |
1191 |
8.96 |
|
|
|
23 |
B2 |
1109 |
1056 |
3.09 |
|
|
|
24 |
B2 |
632 |
602 |
11.40 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17107.2 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 16277.5 cm
-1
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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.155 |
|
|
|
2 |
C |
0.221 |
|
|
|
3 |
C |
0.092 |
|
|
|
4 |
C |
0.092 |
|
|
|
5 |
N |
-0.422 |
|
|
|
6 |
N |
-0.422 |
|
|
|
7 |
H |
0.146 |
|
|
|
8 |
H |
0.151 |
|
|
|
9 |
H |
0.150 |
|
|
|
10 |
H |
0.150 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
2.322 |
2.322 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
114.083 |
(<r2>)1/2 |
10.681 |