Jump to
S1C2
Energy calculated at HSEh1PBE/6-31G*
| hartrees |
Energy at 0K | -93.849260 |
Energy at 298.15K | -93.850559 |
HF Energy | -93.849260 |
Nuclear repulsion energy | 28.178926 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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' |
3334 |
3171 |
4.36 |
|
|
|
2 |
A' |
3026 |
2877 |
59.38 |
|
|
|
3 |
A' |
1888 |
1795 |
28.46 |
|
|
|
4 |
A' |
1038 |
988 |
136.30 |
|
|
|
5 |
A' |
886 |
843 |
118.98 |
|
|
|
6 |
A" |
921 |
876 |
6.68 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5546.5 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5274.8 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.
Geometric Data calculated at HSEh1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.111 |
0.637 |
0.000 |
N2 |
0.111 |
-0.589 |
0.000 |
H3 |
-0.673 |
1.408 |
0.000 |
H4 |
-0.775 |
-1.109 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2257 | 1.1005 | 1.9584 |
N2 | 1.2257 | | 2.1457 | 1.0282 | H3 | 1.1005 | 2.1457 | | 2.5197 | H4 | 1.9584 | 1.0282 | 2.5197 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
120.418 |
|
H3 |
C1 |
N2 |
134.503 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.011 |
|
|
|
2 |
N |
-0.496 |
|
|
|
3 |
H |
0.175 |
|
|
|
4 |
H |
0.332 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.228 |
0.460 |
0.000 |
2.275 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.858 |
0.773 |
0.000 |
y |
0.773 |
-10.933 |
0.000 |
z |
0.000 |
0.000 |
-12.415 |
|
Traceless |
| x | y | z |
x |
-0.184 |
0.773 |
0.000 |
y |
0.773 |
1.204 |
0.000 |
z |
0.000 |
0.000 |
-1.020 |
|
Polar |
3z2-r2 | -2.039 |
x2-y2 | -0.925 |
xy | 0.773 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.926 |
0.045 |
0.000 |
y |
0.045 |
3.788 |
0.000 |
z |
0.000 |
0.000 |
1.183 |
<r2> (average value of r
2) Å
2
<r2> |
16.620 |
(<r2>)1/2 |
4.077 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G*
| hartrees |
Energy at 0K | -93.857372 |
Energy at 298.15K | -93.858719 |
HF Energy | -93.857372 |
Nuclear repulsion energy | 28.117106 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HSEh1PBE/6-31G*
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' |
3463 |
3293 |
2.64 |
|
|
|
2 |
A' |
3074 |
2923 |
33.62 |
|
|
|
3 |
A' |
1841 |
1750 |
28.73 |
|
|
|
4 |
A' |
1227 |
1167 |
12.12 |
|
|
|
5 |
A' |
927 |
882 |
223.56 |
|
|
|
6 |
A" |
994 |
945 |
115.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5762.8 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5480.4 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.
Geometric Data calculated at HSEh1PBE/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.000 |
0.649 |
0.000 |
N2 |
-0.000 |
-0.586 |
0.000 |
H3 |
0.908 |
1.268 |
0.000 |
H4 |
-0.906 |
-1.061 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2354 | 1.0988 | 1.9355 |
N2 | 1.2354 | | 2.0646 | 1.0225 | H3 | 1.0988 | 2.0646 | | 2.9521 | H4 | 1.9355 | 1.0225 | 2.9521 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
117.702 |
|
H3 |
C1 |
N2 |
124.276 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.048 |
|
|
|
2 |
N |
-0.485 |
|
|
|
3 |
H |
0.187 |
|
|
|
4 |
H |
0.346 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.586 |
0.235 |
0.000 |
0.631 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.000 |
3.085 |
0.000 |
y |
3.085 |
-11.302 |
0.000 |
z |
0.000 |
0.000 |
-12.447 |
|
Traceless |
| x | y | z |
x |
0.874 |
3.085 |
0.000 |
y |
3.085 |
0.422 |
0.000 |
z |
0.000 |
0.000 |
-1.296 |
|
Polar |
3z2-r2 | -2.592 |
x2-y2 | 0.301 |
xy | 3.085 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.164 |
0.512 |
0.000 |
y |
0.512 |
3.614 |
0.000 |
z |
0.000 |
0.000 |
1.229 |
<r2> (average value of r
2) Å
2
<r2> |
16.547 |
(<r2>)1/2 |
4.068 |