Vibrational Frequencies calculated at BLYP/cc-pVTZ
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 |
2978 |
2969 |
105.47 |
|
|
|
2 |
A1 |
2651 |
2643 |
53.09 |
|
|
|
3 |
A1 |
1310 |
1307 |
84.23 |
|
|
|
4 |
A1 |
1202 |
1198 |
171.61 |
|
|
|
5 |
A1 |
810 |
807 |
28.78 |
|
|
|
6 |
A2 |
263 |
262 |
0.00 |
|
|
|
7 |
E |
3062 |
3053 |
14.50 |
|
|
|
7 |
E |
3062 |
3053 |
14.49 |
|
|
|
8 |
E |
2308 |
2301 |
2485.40 |
|
|
|
8 |
E |
2308 |
2301 |
2485.41 |
|
|
|
9 |
E |
1432 |
1428 |
3.62 |
|
|
|
9 |
E |
1432 |
1428 |
3.63 |
|
|
|
10 |
E |
1310 |
1306 |
1.99 |
|
|
|
10 |
E |
1310 |
1306 |
2.00 |
|
|
|
11 |
E |
1161 |
1157 |
80.71 |
|
|
|
11 |
E |
1161 |
1157 |
80.74 |
|
|
|
12 |
E |
843 |
840 |
42.07 |
|
|
|
12 |
E |
843 |
840 |
42.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14723.1 cm
-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 14678.9 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 BLYP/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.103 |
|
|
|
2 |
N |
0.334 |
|
|
|
3 |
H |
0.066 |
|
|
|
4 |
H |
0.066 |
|
|
|
5 |
H |
0.066 |
|
|
|
6 |
H |
-0.143 |
|
|
|
7 |
H |
-0.143 |
|
|
|
8 |
H |
-0.143 |
|
|
|
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 |
-1.278 |
1.278 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.897 |
0.000 |
0.000 |
y |
0.000 |
-18.897 |
0.000 |
z |
0.000 |
0.000 |
-18.015 |
|
Traceless |
| x | y | z |
x |
-0.441 |
0.000 |
0.000 |
y |
0.000 |
-0.441 |
0.000 |
z |
0.000 |
0.000 |
0.881 |
|
Polar |
3z2-r2 | 1.763 |
x2-y2 | 0.000 |
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 |
13.181 |
0.000 |
0.000 |
y |
0.000 |
13.183 |
-0.001 |
z |
0.000 |
-0.001 |
9.493 |
<r2> (average value of r
2) Å
2
<r2> |
32.893 |
(<r2>)1/2 |
5.735 |