Vibrational Frequencies calculated at HSEh1PBE/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 |
A |
3820 |
3674 |
16.61 |
|
|
|
2 |
A |
3588 |
3451 |
1.01 |
|
|
|
3 |
A |
3503 |
3370 |
0.45 |
|
|
|
4 |
A |
3119 |
3000 |
33.28 |
|
|
|
5 |
A |
3027 |
2912 |
71.11 |
|
|
|
6 |
A |
1658 |
1595 |
19.34 |
|
|
|
7 |
A |
1481 |
1425 |
0.15 |
|
|
|
8 |
A |
1422 |
1368 |
49.46 |
|
|
|
9 |
A |
1385 |
1332 |
2.08 |
|
|
|
10 |
A |
1373 |
1320 |
1.53 |
|
|
|
11 |
A |
1177 |
1132 |
37.69 |
|
|
|
12 |
A |
1130 |
1087 |
25.08 |
|
|
|
13 |
A |
1051 |
1010 |
218.81 |
|
|
|
14 |
A |
913 |
878 |
3.08 |
|
|
|
15 |
A |
859 |
826 |
136.24 |
|
|
|
16 |
A |
482 |
464 |
50.50 |
|
|
|
17 |
A |
419 |
403 |
98.61 |
|
|
|
18 |
A |
306 |
295 |
59.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15356.2 cm
-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 14771.2 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.217 |
|
|
|
2 |
C |
0.121 |
|
|
|
3 |
O |
-0.286 |
|
|
|
4 |
H |
0.089 |
|
|
|
5 |
H |
0.078 |
|
|
|
6 |
H |
0.033 |
|
|
|
7 |
H |
0.054 |
|
|
|
8 |
H |
0.128 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.262 |
-1.189 |
1.201 |
1.710 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.966 |
-1.274 |
-1.799 |
y |
-1.274 |
-16.868 |
-1.331 |
z |
-1.799 |
-1.331 |
-16.592 |
|
Traceless |
| x | y | z |
x |
-6.237 |
-1.274 |
-1.799 |
y |
-1.274 |
2.911 |
-1.331 |
z |
-1.799 |
-1.331 |
3.325 |
|
Polar |
3z2-r2 | 6.650 |
x2-y2 | -6.099 |
xy | -1.274 |
xz | -1.799 |
yz | -1.331 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.517 |
-0.111 |
-0.099 |
y |
-0.111 |
3.419 |
-0.166 |
z |
-0.099 |
-0.166 |
3.389 |
<r2> (average value of r
2) Å
2
<r2> |
49.157 |
(<r2>)1/2 |
7.011 |