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' |
3199 |
3155 |
3.22 |
|
|
|
2 |
A' |
3115 |
3072 |
1.54 |
|
|
|
3 |
A' |
3105 |
3062 |
1.43 |
|
|
|
4 |
A' |
2253 |
2222 |
4.58 |
|
|
|
5 |
A' |
1631 |
1608 |
1.48 |
|
|
|
6 |
A' |
1419 |
1399 |
5.84 |
|
|
|
7 |
A' |
1294 |
1276 |
0.13 |
|
|
|
8 |
A' |
1089 |
1074 |
2.12 |
|
|
|
9 |
A' |
869 |
857 |
1.10 |
|
|
|
10 |
A' |
568 |
561 |
0.03 |
|
|
|
11 |
A' |
229 |
226 |
2.53 |
|
|
|
12 |
A" |
981 |
968 |
19.23 |
|
|
|
13 |
A" |
952 |
938 |
33.16 |
|
|
|
14 |
A" |
693 |
683 |
9.82 |
|
|
|
15 |
A" |
337 |
332 |
0.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10867.2 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 10715.1 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 |
C |
-0.042 |
|
|
|
2 |
N |
-0.073 |
|
|
|
3 |
C |
-0.074 |
|
|
|
4 |
H |
0.136 |
|
|
|
5 |
C |
-0.192 |
|
|
|
6 |
H |
0.123 |
|
|
|
7 |
H |
0.122 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.931 |
3.339 |
0.000 |
3.857 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.459 |
-2.720 |
0.000 |
y |
-2.720 |
-25.584 |
0.000 |
z |
0.000 |
0.000 |
-24.574 |
|
Traceless |
| x | y | z |
x |
2.620 |
-2.720 |
0.000 |
y |
-2.720 |
-2.068 |
0.000 |
z |
0.000 |
0.000 |
-0.552 |
|
Polar |
3z2-r2 | -1.104 |
x2-y2 | 3.125 |
xy | -2.720 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.084 |
2.114 |
0.000 |
y |
2.114 |
7.123 |
0.000 |
z |
0.000 |
0.000 |
3.347 |
<r2> (average value of r
2) Å
2
<r2> |
78.466 |
(<r2>)1/2 |
8.858 |