Vibrational Frequencies calculated at PBE1PBE/6-31+G**
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' |
3188 |
3045 |
5.35 |
|
|
|
2 |
A' |
3071 |
2934 |
7.06 |
|
|
|
3 |
A' |
3018 |
2883 |
16.36 |
|
|
|
4 |
A' |
1763 |
1685 |
3.43 |
|
|
|
5 |
A' |
1475 |
1409 |
13.85 |
|
|
|
6 |
A' |
1389 |
1327 |
6.99 |
|
|
|
7 |
A' |
1250 |
1194 |
1.36 |
|
|
|
8 |
A' |
1066 |
1018 |
11.00 |
|
|
|
9 |
A' |
926 |
885 |
3.32 |
|
|
|
10 |
A' |
433 |
413 |
18.20 |
|
|
|
11 |
A" |
3149 |
3009 |
5.80 |
|
|
|
12 |
A" |
1479 |
1413 |
13.15 |
|
|
|
13 |
A" |
1066 |
1018 |
1.06 |
|
|
|
14 |
A" |
749 |
716 |
13.66 |
|
|
|
15 |
A" |
183 |
174 |
1.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12102.4 cm
-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 11561.4 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 PBE1PBE/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.013 |
|
|
|
2 |
C |
-0.585 |
|
|
|
3 |
N |
-0.189 |
|
|
|
4 |
H |
0.176 |
|
|
|
5 |
H |
0.200 |
|
|
|
6 |
H |
0.192 |
|
|
|
7 |
H |
0.192 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.968 |
-0.463 |
0.000 |
3.004 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.130 |
-1.313 |
0.000 |
y |
-1.313 |
-17.534 |
0.000 |
z |
0.000 |
0.000 |
-19.128 |
|
Traceless |
| x | y | z |
x |
-3.799 |
-1.313 |
0.000 |
y |
-1.313 |
3.095 |
0.000 |
z |
0.000 |
0.000 |
0.704 |
|
Polar |
3z2-r2 | 1.409 |
x2-y2 | -4.596 |
xy | -1.313 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.677 |
0.378 |
0.000 |
y |
0.378 |
4.248 |
0.000 |
z |
0.000 |
0.000 |
3.384 |
<r2> (average value of r
2) Å
2
<r2> |
46.472 |
(<r2>)1/2 |
6.817 |