Vibrational Frequencies calculated at LSDA/6-311G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3475 |
3418 |
15.78 |
|
|
|
2 |
A' |
3403 |
3348 |
92.90 |
|
|
|
3 |
A' |
2232 |
2196 |
111.79 |
|
|
|
4 |
A' |
1612 |
1586 |
43.09 |
|
|
|
5 |
A' |
1119 |
1100 |
14.57 |
|
|
|
6 |
A' |
505 |
497 |
68.53 |
|
|
|
7 |
A' |
457 |
449 |
262.96 |
|
|
|
8 |
A' |
296 |
291 |
55.48 |
|
|
|
9 |
A" |
3560 |
3502 |
36.61 |
|
|
|
10 |
A" |
1155 |
1136 |
1.59 |
|
|
|
11 |
A" |
646 |
636 |
38.87 |
|
|
|
12 |
A" |
369 |
363 |
11.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9414.1 cm
-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 9260.6 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 LSDA/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.209 |
|
|
|
2 |
C |
0.154 |
|
|
|
3 |
N |
-0.903 |
|
|
|
4 |
H |
0.237 |
|
|
|
5 |
H |
0.361 |
|
|
|
6 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.034 |
-1.834 |
0.000 |
2.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.575 |
1.766 |
0.000 |
y |
1.766 |
-11.487 |
0.000 |
z |
0.000 |
0.000 |
-16.878 |
|
Traceless |
| x | y | z |
x |
-6.392 |
1.766 |
0.000 |
y |
1.766 |
7.239 |
0.000 |
z |
0.000 |
0.000 |
-0.847 |
|
Polar |
3z2-r2 | -1.694 |
x2-y2 | -9.088 |
xy | 1.766 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.148 |
0.055 |
0.000 |
y |
0.055 |
6.770 |
0.000 |
z |
0.000 |
0.000 |
2.478 |
<r2> (average value of r
2) Å
2
<r2> |
44.137 |
(<r2>)1/2 |
6.644 |