Vibrational Frequencies calculated at B3PW91/6-31G(2df,p)
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' |
3528 |
3391 |
2.57 |
|
|
|
2 |
A' |
3063 |
2945 |
10.50 |
|
|
|
3 |
A' |
2356 |
2265 |
3.41 |
|
|
|
4 |
A' |
1669 |
1604 |
22.74 |
|
|
|
5 |
A' |
1457 |
1401 |
7.10 |
|
|
|
6 |
A' |
1356 |
1304 |
9.26 |
|
|
|
7 |
A' |
1128 |
1085 |
12.56 |
|
|
|
8 |
A' |
938 |
901 |
110.69 |
|
|
|
9 |
A' |
852 |
819 |
74.70 |
|
|
|
10 |
A' |
579 |
556 |
7.84 |
|
|
|
11 |
A' |
219 |
210 |
11.84 |
|
|
|
12 |
A" |
3611 |
3471 |
6.76 |
|
|
|
13 |
A" |
3107 |
2987 |
2.85 |
|
|
|
14 |
A" |
1386 |
1332 |
0.01 |
|
|
|
15 |
A" |
1190 |
1144 |
0.07 |
|
|
|
16 |
A" |
893 |
859 |
0.07 |
|
|
|
17 |
A" |
407 |
391 |
7.96 |
|
|
|
18 |
A" |
273 |
263 |
51.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14005.2 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 13464.6 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 B3PW91/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.537 |
|
|
|
2 |
C |
-0.306 |
|
|
|
3 |
C |
0.262 |
|
|
|
4 |
N |
-0.331 |
|
|
|
5 |
H |
0.269 |
|
|
|
6 |
H |
0.269 |
|
|
|
7 |
H |
0.187 |
|
|
|
8 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.647 |
2.047 |
0.000 |
2.627 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.656 |
6.638 |
0.000 |
y |
6.638 |
-28.929 |
0.000 |
z |
0.000 |
0.000 |
-21.236 |
|
Traceless |
| x | y | z |
x |
-0.573 |
6.638 |
0.000 |
y |
6.638 |
-5.483 |
0.000 |
z |
0.000 |
0.000 |
6.057 |
|
Polar |
3z2-r2 | 12.113 |
x2-y2 | 3.273 |
xy | 6.638 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.004 |
-0.954 |
0.000 |
y |
-0.954 |
5.362 |
0.000 |
z |
0.000 |
0.000 |
3.828 |
<r2> (average value of r
2) Å
2
<r2> |
82.285 |
(<r2>)1/2 |
9.071 |