Vibrational Frequencies calculated at B3LYP/cc-pVDZ
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 |
3042 |
2950 |
90.92 |
|
|
|
2 |
A1 |
2592 |
2515 |
101.27 |
|
|
|
3 |
A1 |
1310 |
1270 |
127.20 |
|
|
|
4 |
A1 |
1164 |
1129 |
80.77 |
|
|
|
5 |
A1 |
875 |
849 |
44.90 |
|
|
|
6 |
A2 |
280 |
272 |
0.00 |
|
|
|
7 |
E |
3143 |
3049 |
15.95 |
|
|
|
7 |
E |
3143 |
3049 |
15.94 |
|
|
|
8 |
E |
1961 |
1902 |
3734.73 |
|
|
|
8 |
E |
1961 |
1902 |
3735.58 |
|
|
|
9 |
E |
1434 |
1391 |
26.49 |
|
|
|
9 |
E |
1434 |
1391 |
26.49 |
|
|
|
10 |
E |
1252 |
1214 |
1.29 |
|
|
|
10 |
E |
1252 |
1214 |
1.29 |
|
|
|
11 |
E |
1059 |
1027 |
567.11 |
|
|
|
11 |
E |
1059 |
1027 |
566.93 |
|
|
|
12 |
E |
848 |
823 |
85.81 |
|
|
|
12 |
E |
848 |
823 |
85.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14328.2 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 13898.4 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.036 |
|
|
|
2 |
N |
0.209 |
|
|
|
3 |
H |
0.024 |
|
|
|
4 |
H |
0.024 |
|
|
|
5 |
H |
0.024 |
|
|
|
6 |
H |
-0.105 |
|
|
|
7 |
H |
-0.105 |
|
|
|
8 |
H |
-0.105 |
|
|
|
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 |
-1.159 |
1.159 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.464 |
0.000 |
0.000 |
y |
0.000 |
-17.464 |
0.000 |
z |
0.000 |
0.000 |
-17.313 |
|
Traceless |
| x | y | z |
x |
-0.076 |
0.000 |
0.000 |
y |
0.000 |
-0.076 |
0.000 |
z |
0.000 |
0.000 |
0.151 |
|
Polar |
3z2-r2 | 0.303 |
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 |
10.495 |
0.000 |
0.000 |
y |
0.000 |
10.497 |
0.000 |
z |
0.000 |
0.000 |
7.211 |
<r2> (average value of r
2) Å
2
<r2> |
31.955 |
(<r2>)1/2 |
5.653 |