Vibrational Frequencies calculated at B3PW91/6-31G*
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' |
3287 |
3145 |
1.18 |
|
|
|
2 |
A' |
3196 |
3058 |
4.54 |
|
|
|
3 |
A' |
3179 |
3041 |
5.53 |
|
|
|
4 |
A' |
1706 |
1632 |
2.18 |
|
|
|
5 |
A' |
1629 |
1559 |
118.12 |
|
|
|
6 |
A' |
1428 |
1366 |
21.61 |
|
|
|
7 |
A' |
1293 |
1237 |
1.16 |
|
|
|
8 |
A' |
1161 |
1110 |
69.22 |
|
|
|
9 |
A' |
903 |
864 |
28.64 |
|
|
|
10 |
A' |
615 |
589 |
1.92 |
|
|
|
11 |
A' |
343 |
328 |
1.29 |
|
|
|
12 |
A" |
1013 |
969 |
38.97 |
|
|
|
13 |
A" |
1001 |
958 |
18.14 |
|
|
|
14 |
A" |
680 |
651 |
0.54 |
|
|
|
15 |
A" |
181 |
173 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10806.7 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10338.8 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 B3PW91/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.354 |
|
|
|
2 |
C |
0.032 |
|
|
|
3 |
N |
0.004 |
|
|
|
4 |
O |
-0.281 |
|
|
|
5 |
H |
0.210 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.188 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.394 |
2.889 |
0.000 |
3.208 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.969 |
-0.059 |
0.000 |
y |
-0.059 |
-22.835 |
0.000 |
z |
0.000 |
0.000 |
-23.169 |
|
Traceless |
| x | y | z |
x |
1.033 |
-0.059 |
0.000 |
y |
-0.059 |
-0.266 |
0.000 |
z |
0.000 |
0.000 |
-0.767 |
|
Polar |
3z2-r2 | -1.535 |
x2-y2 | 0.866 |
xy | -0.059 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.296 |
2.122 |
0.000 |
y |
2.122 |
5.888 |
0.000 |
z |
0.000 |
0.000 |
1.981 |
<r2> (average value of r
2) Å
2
<r2> |
75.769 |
(<r2>)1/2 |
8.705 |