Vibrational Frequencies calculated at B3PW91/6-311+G(3df,2p)
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 |
3216 |
3079 |
14.98 |
|
|
|
2 |
A1 |
3052 |
2922 |
0.28 |
|
|
|
3 |
A1 |
1705 |
1633 |
20.85 |
|
|
|
4 |
A1 |
1408 |
1348 |
0.00 |
|
|
|
5 |
A1 |
1377 |
1318 |
34.88 |
|
|
|
6 |
A1 |
1254 |
1201 |
4.91 |
|
|
|
7 |
A1 |
1038 |
994 |
1.11 |
|
|
|
8 |
A1 |
936 |
896 |
10.43 |
|
|
|
9 |
A2 |
1142 |
1093 |
0.00 |
|
|
|
10 |
A2 |
930 |
890 |
0.00 |
|
|
|
11 |
A2 |
549 |
526 |
0.00 |
|
|
|
12 |
B1 |
3086 |
2954 |
1.71 |
|
|
|
13 |
B1 |
999 |
957 |
21.49 |
|
|
|
14 |
B1 |
830 |
794 |
4.98 |
|
|
|
15 |
B1 |
375 |
359 |
37.78 |
|
|
|
16 |
B2 |
3202 |
3065 |
4.44 |
|
|
|
17 |
B2 |
1778 |
1702 |
0.53 |
|
|
|
18 |
B2 |
1387 |
1328 |
34.46 |
|
|
|
19 |
B2 |
1240 |
1187 |
1.49 |
|
|
|
20 |
B2 |
1081 |
1035 |
34.99 |
|
|
|
21 |
B2 |
933 |
893 |
69.87 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15759.3 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15086.4 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 B3PW91/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.740 |
|
|
|
2 |
N |
-1.004 |
|
|
|
3 |
N |
-1.004 |
|
|
|
4 |
C |
0.329 |
|
|
|
5 |
C |
0.329 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.167 |
|
|
|
9 |
H |
0.167 |
|
|
|
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 |
-0.813 |
0.813 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.473 |
0.000 |
0.000 |
y |
0.000 |
-35.704 |
0.000 |
z |
0.000 |
0.000 |
-21.673 |
|
Traceless |
| x | y | z |
x |
0.215 |
0.000 |
0.000 |
y |
0.000 |
-10.631 |
0.000 |
z |
0.000 |
0.000 |
10.415 |
|
Polar |
3z2-r2 | 20.831 |
x2-y2 | 7.231 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.869 |
0.000 |
0.000 |
y |
0.000 |
7.099 |
0.000 |
z |
0.000 |
0.000 |
8.640 |
<r2> (average value of r
2) Å
2
<r2> |
76.938 |
(<r2>)1/2 |
8.771 |