Vibrational Frequencies calculated at SVWN/6-31G(2df,p)
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 |
3159 |
3113 |
2.69 |
|
|
|
2 |
A1 |
3152 |
3105 |
5.29 |
|
|
|
3 |
A1 |
1449 |
1428 |
32.21 |
|
|
|
4 |
A1 |
1288 |
1268 |
41.06 |
|
|
|
5 |
A1 |
1187 |
1170 |
21.53 |
|
|
|
6 |
A1 |
983 |
968 |
1.75 |
|
|
|
7 |
A1 |
895 |
882 |
4.74 |
|
|
|
8 |
A2 |
862 |
849 |
0.00 |
|
|
|
9 |
A2 |
546 |
538 |
0.00 |
|
|
|
10 |
B1 |
863 |
851 |
0.17 |
|
|
|
11 |
B1 |
692 |
682 |
23.64 |
|
|
|
12 |
B1 |
441 |
435 |
19.23 |
|
|
|
13 |
B2 |
3144 |
3097 |
0.07 |
|
|
|
14 |
B2 |
1506 |
1484 |
14.10 |
|
|
|
15 |
B2 |
1242 |
1224 |
0.42 |
|
|
|
16 |
B2 |
1173 |
1156 |
0.04 |
|
|
|
17 |
B2 |
1032 |
1017 |
94.48 |
|
|
|
18 |
B2 |
816 |
804 |
0.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12215.7 cm
-1
Scaled (by 0.9852) Zero Point Vibrational Energy (zpe) 12034.9 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 SVWN/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.003 |
|
|
|
2 |
N |
-0.158 |
|
|
|
3 |
N |
-0.158 |
|
|
|
4 |
C |
-0.092 |
|
|
|
5 |
C |
-0.092 |
|
|
|
6 |
H |
0.171 |
|
|
|
7 |
H |
0.166 |
|
|
|
8 |
H |
0.166 |
|
|
|
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 |
-1.513 |
1.513 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.701 |
0.000 |
0.000 |
y |
0.000 |
-33.373 |
0.000 |
z |
0.000 |
0.000 |
-22.175 |
|
Traceless |
| x | y | z |
x |
-0.926 |
0.000 |
0.000 |
y |
0.000 |
-7.936 |
0.000 |
z |
0.000 |
0.000 |
8.862 |
|
Polar |
3z2-r2 | 17.724 |
x2-y2 | 4.673 |
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 |
3.074 |
0.000 |
0.000 |
y |
0.000 |
6.184 |
0.000 |
z |
0.000 |
0.000 |
7.514 |
<r2> (average value of r
2) Å
2
<r2> |
75.699 |
(<r2>)1/2 |
8.701 |