Jump to
S1C2
Energy calculated at HSEh1PBE/6-311G*
| hartrees |
Energy at 0K | -93.872651 |
Energy at 298.15K | -93.873952 |
HF Energy | -93.872651 |
Nuclear repulsion energy | 28.283521 |
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/6-311G*
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' |
3335 |
3200 |
6.40 |
|
|
|
2 |
A' |
2989 |
2868 |
62.48 |
|
|
|
3 |
A' |
1879 |
1803 |
29.23 |
|
|
|
4 |
A' |
1025 |
984 |
149.45 |
|
|
|
5 |
A' |
885 |
849 |
118.88 |
|
|
|
6 |
A" |
921 |
884 |
6.98 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5516.6 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5293.7 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/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.111 |
0.635 |
0.000 |
N2 |
0.111 |
-0.585 |
0.000 |
H3 |
-0.680 |
1.400 |
0.000 |
H4 |
-0.767 |
-1.115 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2198 | 1.1002 | 1.9580 |
N2 | 1.2198 | | 2.1364 | 1.0257 | H3 | 1.1002 | 2.1364 | | 2.5164 | H4 | 1.9580 | 1.0257 | 2.5164 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
121.133 |
|
H3 |
C1 |
N2 |
134.036 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.086 |
|
|
|
2 |
N |
-0.448 |
|
|
|
3 |
H |
0.221 |
|
|
|
4 |
H |
0.314 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.329 |
0.384 |
0.000 |
2.360 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.069 |
0.674 |
0.000 |
y |
0.674 |
-11.115 |
0.000 |
z |
0.000 |
0.000 |
-12.646 |
|
Traceless |
| x | y | z |
x |
-0.189 |
0.674 |
0.000 |
y |
0.674 |
1.243 |
0.000 |
z |
0.000 |
0.000 |
-1.054 |
|
Polar |
3z2-r2 | -2.108 |
x2-y2 | -0.954 |
xy | 0.674 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.111 |
0.088 |
0.000 |
y |
0.088 |
3.943 |
0.000 |
z |
0.000 |
0.000 |
1.392 |
<r2> (average value of r
2) Å
2
<r2> |
16.687 |
(<r2>)1/2 |
4.085 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-311G*
| hartrees |
Energy at 0K | -93.880763 |
Energy at 298.15K | -93.882113 |
HF Energy | -93.880763 |
Nuclear repulsion energy | 28.212651 |
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/6-311G*
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' |
3467 |
3327 |
2.11 |
|
|
|
2 |
A' |
3044 |
2921 |
32.96 |
|
|
|
3 |
A' |
1829 |
1755 |
30.14 |
|
|
|
4 |
A' |
1225 |
1175 |
13.41 |
|
|
|
5 |
A' |
929 |
891 |
232.55 |
|
|
|
6 |
A" |
991 |
951 |
128.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5741.9 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 5509.9 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/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.001 |
0.647 |
0.000 |
N2 |
-0.001 |
-0.583 |
0.000 |
H3 |
0.907 |
1.265 |
0.000 |
H4 |
-0.899 |
-1.066 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2300 | 1.0980 | 1.9344 |
N2 | 1.2300 | | 2.0589 | 1.0199 | H3 | 1.0980 | 2.0589 | | 2.9488 | H4 | 1.9344 | 1.0199 | 2.9488 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
118.285 |
|
H3 |
C1 |
N2 |
124.258 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.122 |
|
|
|
2 |
N |
-0.440 |
|
|
|
3 |
H |
0.234 |
|
|
|
4 |
H |
0.328 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.533 |
0.166 |
0.000 |
0.559 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.155 |
3.259 |
0.000 |
y |
3.259 |
-11.469 |
0.000 |
z |
0.000 |
0.000 |
-12.683 |
|
Traceless |
| x | y | z |
x |
0.921 |
3.259 |
0.000 |
y |
3.259 |
0.450 |
0.000 |
z |
0.000 |
0.000 |
-1.371 |
|
Polar |
3z2-r2 | -2.742 |
x2-y2 | 0.314 |
xy | 3.259 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.298 |
0.405 |
0.000 |
y |
0.405 |
3.748 |
0.000 |
z |
0.000 |
0.000 |
1.461 |
<r2> (average value of r
2) Å
2
<r2> |
16.610 |
(<r2>)1/2 |
4.075 |