Jump to
S1C2
Energy calculated at ROHF/6-311G*
| hartrees |
Energy at 0K | -93.414380 |
Energy at 298.15K | -93.415759 |
HF Energy | -93.414380 |
Nuclear repulsion energy | 28.330178 |
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 ROHF/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' |
3590 |
3072 |
1.32 |
|
|
|
2 |
A' |
3208 |
2744 |
32.94 |
|
|
|
3 |
A' |
1675 |
1433 |
2.13 |
|
|
|
4 |
A' |
1256 |
1075 |
121.54 |
|
|
|
5 |
A' |
1008 |
862 |
43.52 |
|
|
|
6 |
A" |
1061 |
907 |
7.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5898.4 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 5046.7 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 ROHF/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.113 |
0.634 |
0.000 |
N2 |
0.113 |
-0.594 |
0.000 |
H3 |
-0.672 |
1.382 |
0.000 |
H4 |
-0.800 |
-1.025 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2282 | 1.0846 | 1.8935 |
N2 | 1.2282 | | 2.1268 | 1.0096 | H3 | 1.0846 | 2.1268 | | 2.4104 | H4 | 1.8935 | 1.0096 | 2.4104 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
115.238 |
|
H3 |
C1 |
N2 |
133.625 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.031 |
|
|
|
2 |
N |
-0.511 |
|
|
|
3 |
H |
0.222 |
|
|
|
4 |
H |
0.320 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.328 |
0.981 |
0.000 |
2.526 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.866 |
1.013 |
0.000 |
y |
1.013 |
-11.527 |
0.000 |
z |
0.000 |
0.000 |
-12.769 |
|
Traceless |
| x | y | z |
x |
0.281 |
1.013 |
0.000 |
y |
1.013 |
0.791 |
0.000 |
z |
0.000 |
0.000 |
-1.072 |
|
Polar |
3z2-r2 | -2.144 |
x2-y2 | -0.340 |
xy | 1.013 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
16.631 |
(<r2>)1/2 |
4.078 |
Jump to
S1C1
Energy calculated at ROHF/6-311G*
| hartrees |
Energy at 0K | -93.420371 |
Energy at 298.15K | -93.421764 |
HF Energy | -93.420371 |
Nuclear repulsion energy | 28.367738 |
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 ROHF/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' |
3690 |
3157 |
3.11 |
|
|
|
2 |
A' |
3252 |
2782 |
20.25 |
|
|
|
3 |
A' |
1715 |
1468 |
17.70 |
|
|
|
4 |
A' |
1329 |
1137 |
19.53 |
|
|
|
5 |
A' |
1031 |
882 |
179.46 |
|
|
|
6 |
A" |
1095 |
937 |
108.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6055.8 cm
-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 5181.3 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 ROHF/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.003 |
0.640 |
0.000 |
N2 |
0.003 |
-0.588 |
0.000 |
H3 |
0.868 |
1.290 |
0.000 |
H4 |
-0.909 |
-1.012 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2284 | 1.0822 | 1.8865 |
N2 | 1.2284 | | 2.0684 | 1.0051 | H3 | 1.0822 | 2.0684 | | 2.9079 | H4 | 1.8865 | 1.0051 | 2.9079 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
114.896 |
|
H3 |
C1 |
N2 |
126.939 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.058 |
|
|
|
2 |
N |
-0.514 |
|
|
|
3 |
H |
0.241 |
|
|
|
4 |
H |
0.331 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.820 |
0.827 |
0.000 |
1.164 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.129 |
3.139 |
0.000 |
y |
3.139 |
-11.603 |
0.000 |
z |
0.000 |
0.000 |
-12.788 |
|
Traceless |
| x | y | z |
x |
1.066 |
3.139 |
0.000 |
y |
3.139 |
0.356 |
0.000 |
z |
0.000 |
0.000 |
-1.422 |
|
Polar |
3z2-r2 | -2.843 |
x2-y2 | 0.473 |
xy | 3.139 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
16.544 |
(<r2>)1/2 |
4.067 |