Vibrational Frequencies calculated at B97D3/cc-pVTZ
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' |
3430 |
3382 |
1.50 |
|
|
|
2 |
A' |
2999 |
2957 |
14.12 |
|
|
|
3 |
A' |
2261 |
2229 |
3.52 |
|
|
|
4 |
A' |
1643 |
1620 |
20.02 |
|
|
|
5 |
A' |
1437 |
1417 |
6.19 |
|
|
|
6 |
A' |
1330 |
1311 |
7.69 |
|
|
|
7 |
A' |
1077 |
1062 |
19.32 |
|
|
|
8 |
A' |
902 |
889 |
97.54 |
|
|
|
9 |
A' |
828 |
816 |
68.91 |
|
|
|
10 |
A' |
558 |
550 |
8.39 |
|
|
|
11 |
A' |
208 |
205 |
9.48 |
|
|
|
12 |
A" |
3511 |
3462 |
2.62 |
|
|
|
13 |
A" |
3035 |
2992 |
4.97 |
|
|
|
14 |
A" |
1361 |
1342 |
0.02 |
|
|
|
15 |
A" |
1173 |
1157 |
0.02 |
|
|
|
16 |
A" |
877 |
865 |
0.00 |
|
|
|
17 |
A" |
381 |
376 |
10.68 |
|
|
|
18 |
A" |
253 |
250 |
44.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 13631.4 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 13440.6 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 B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.269 |
|
|
|
2 |
C |
-0.052 |
|
|
|
3 |
C |
-0.131 |
|
|
|
4 |
N |
-0.045 |
|
|
|
5 |
H |
0.135 |
|
|
|
6 |
H |
0.135 |
|
|
|
7 |
H |
0.113 |
|
|
|
8 |
H |
0.113 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.637 |
2.110 |
0.000 |
2.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.295 |
6.648 |
0.000 |
y |
6.648 |
-29.314 |
0.000 |
z |
0.000 |
0.000 |
-21.722 |
|
Traceless |
| x | y | z |
x |
-0.777 |
6.648 |
0.000 |
y |
6.648 |
-5.305 |
0.000 |
z |
0.000 |
0.000 |
6.083 |
|
Polar |
3z2-r2 | 12.165 |
x2-y2 | 3.019 |
xy | 6.648 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.724 |
-1.113 |
0.000 |
y |
-1.113 |
6.073 |
0.000 |
z |
0.000 |
0.000 |
4.258 |
<r2> (average value of r
2) Å
2
<r2> |
82.776 |
(<r2>)1/2 |
9.098 |