Vibrational Frequencies calculated at HSEh1PBE/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' |
3312 |
3183 |
0.46 |
|
|
|
2 |
A' |
3283 |
3155 |
0.58 |
|
|
|
3 |
A' |
3275 |
3148 |
2.61 |
|
|
|
4 |
A' |
1601 |
1538 |
15.66 |
|
|
|
5 |
A' |
1553 |
1493 |
24.04 |
|
|
|
6 |
A' |
1378 |
1324 |
3.65 |
|
|
|
7 |
A' |
1278 |
1228 |
0.19 |
|
|
|
8 |
A' |
1186 |
1140 |
23.56 |
|
|
|
9 |
A' |
1150 |
1105 |
11.18 |
|
|
|
10 |
A' |
1117 |
1073 |
5.42 |
|
|
|
11 |
A' |
1092 |
1050 |
35.85 |
|
|
|
12 |
A' |
936 |
899 |
17.96 |
|
|
|
13 |
A' |
921 |
885 |
17.52 |
|
|
|
14 |
A" |
898 |
863 |
0.92 |
|
|
|
15 |
A" |
859 |
826 |
20.91 |
|
|
|
16 |
A" |
778 |
748 |
35.93 |
|
|
|
17 |
A" |
673 |
647 |
26.49 |
|
|
|
18 |
A" |
637 |
612 |
5.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 12962.4 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12458.1 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 HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.141 |
|
|
|
2 |
C |
0.062 |
|
|
|
3 |
N |
-0.185 |
|
|
|
4 |
C |
-0.126 |
|
|
|
5 |
C |
-0.021 |
|
|
|
6 |
H |
0.133 |
|
|
|
7 |
H |
0.131 |
|
|
|
8 |
H |
0.146 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.334 |
-0.765 |
0.000 |
1.538 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.953 |
-1.248 |
0.000 |
y |
-1.248 |
-22.630 |
0.000 |
z |
0.000 |
0.000 |
-29.757 |
|
Traceless |
| x | y | z |
x |
-4.759 |
-1.248 |
0.000 |
y |
-1.248 |
7.725 |
0.000 |
z |
0.000 |
0.000 |
-2.965 |
|
Polar |
3z2-r2 | -5.931 |
x2-y2 | -8.323 |
xy | -1.248 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.322 |
0.068 |
0.000 |
y |
0.068 |
7.119 |
0.000 |
z |
0.000 |
0.000 |
3.649 |
<r2> (average value of r
2) Å
2
<r2> |
75.099 |
(<r2>)1/2 |
8.666 |