Vibrational Frequencies calculated at wB97X-D/daug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3301 |
3301 |
0.52 |
101.86 |
0.08 |
0.15 |
2 |
A1 |
1493 |
1493 |
14.27 |
22.71 |
0.19 |
0.32 |
3 |
A1 |
1368 |
1368 |
4.11 |
22.88 |
0.04 |
0.08 |
4 |
A1 |
1079 |
1079 |
26.97 |
7.68 |
0.19 |
0.32 |
5 |
A1 |
1064 |
1064 |
0.18 |
6.64 |
0.10 |
0.18 |
6 |
A1 |
938 |
938 |
19.78 |
3.84 |
0.11 |
0.20 |
7 |
A2 |
919 |
919 |
0.00 |
0.06 |
0.75 |
0.86 |
8 |
A2 |
665 |
665 |
0.00 |
0.09 |
0.75 |
0.86 |
9 |
B1 |
866 |
866 |
42.04 |
0.08 |
0.75 |
0.86 |
10 |
B1 |
664 |
664 |
1.72 |
0.32 |
0.75 |
0.86 |
11 |
B2 |
3288 |
3288 |
0.20 |
53.87 |
0.75 |
0.86 |
12 |
B2 |
1617 |
1617 |
0.00 |
0.10 |
0.75 |
0.86 |
13 |
B2 |
1203 |
1203 |
3.52 |
0.56 |
0.75 |
0.86 |
14 |
B2 |
978 |
978 |
16.69 |
3.00 |
0.75 |
0.86 |
15 |
B2 |
963 |
963 |
8.21 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10202.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10202.8 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 wB97X-D/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.169 |
|
|
|
2 |
N |
0.190 |
|
|
|
3 |
N |
0.190 |
|
|
|
4 |
C |
0.710 |
|
|
|
5 |
C |
0.710 |
|
|
|
6 |
H |
-0.816 |
|
|
|
7 |
H |
-0.816 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.418 |
3.418 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.628 |
0.000 |
0.000 |
y |
0.000 |
-30.023 |
0.000 |
z |
0.000 |
0.000 |
-25.170 |
|
Traceless |
| x | y | z |
x |
-1.031 |
0.000 |
0.000 |
y |
0.000 |
-3.124 |
0.000 |
z |
0.000 |
0.000 |
4.155 |
|
Polar |
3z2-r2 | 8.310 |
x2-y2 | 1.395 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.996 |
0.000 |
0.000 |
y |
0.000 |
6.695 |
0.000 |
z |
0.000 |
0.000 |
6.630 |
<r2> (average value of r
2) Å
2
<r2> |
71.967 |
(<r2>)1/2 |
8.483 |