Jump to
S1C2
Energy calculated at B3LYPultrafine/6-31G*
| hartrees |
Energy at 0K | -93.956524 |
Energy at 298.15K | -93.957814 |
HF Energy | -93.956524 |
Nuclear repulsion energy | 28.131170 |
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 B3LYPultrafine/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' |
3272 |
3134 |
7.03 |
|
|
|
2 |
A' |
2977 |
2852 |
63.21 |
|
|
|
3 |
A' |
1873 |
1794 |
25.94 |
|
|
|
4 |
A' |
1022 |
979 |
133.73 |
|
|
|
5 |
A' |
883 |
846 |
124.83 |
|
|
|
6 |
A" |
900 |
862 |
6.89 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5462.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5233.4 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 B3LYPultrafine/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.111 |
0.639 |
0.000 |
N2 |
0.111 |
-0.588 |
0.000 |
H3 |
-0.680 |
1.406 |
0.000 |
H4 |
-0.769 |
-1.125 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2270 | 1.1025 | 1.9717 |
N2 | 1.2270 | | 2.1456 | 1.0313 | H3 | 1.1025 | 2.1456 | | 2.5329 | H4 | 1.9717 | 1.0313 | 2.5329 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
121.398 |
|
H3 |
C1 |
N2 |
134.090 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.000 |
|
|
|
2 |
N |
-0.469 |
|
|
|
3 |
H |
0.154 |
|
|
|
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 |
|
-2.179 |
0.373 |
0.000 |
2.210 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.903 |
0.732 |
0.000 |
y |
0.732 |
-10.969 |
0.000 |
z |
0.000 |
0.000 |
-12.381 |
|
Traceless |
| x | y | z |
x |
-0.227 |
0.732 |
0.000 |
y |
0.732 |
1.172 |
0.000 |
z |
0.000 |
0.000 |
-0.945 |
|
Polar |
3z2-r2 | -1.890 |
x2-y2 | -0.933 |
xy | 0.732 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.939 |
0.057 |
0.000 |
y |
0.057 |
3.831 |
0.000 |
z |
0.000 |
0.000 |
1.179 |
<r2> (average value of r
2) Å
2
<r2> |
16.669 |
(<r2>)1/2 |
4.083 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/6-31G*
| hartrees |
Energy at 0K | -93.964812 |
Energy at 298.15K | -93.966157 |
HF Energy | -93.964812 |
Nuclear repulsion energy | 28.051529 |
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 B3LYPultrafine/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' |
3406 |
3263 |
1.28 |
|
|
|
2 |
A' |
3030 |
2903 |
36.34 |
|
|
|
3 |
A' |
1813 |
1737 |
25.53 |
|
|
|
4 |
A' |
1227 |
1175 |
11.47 |
|
|
|
5 |
A' |
928 |
889 |
215.66 |
|
|
|
6 |
A" |
980 |
939 |
110.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5691.8 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 5452.7 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 B3LYPultrafine/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.001 |
0.652 |
0.000 |
N2 |
-0.001 |
-0.587 |
0.000 |
H3 |
0.913 |
1.265 |
0.000 |
H4 |
-0.905 |
-1.069 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2383 | 1.1004 | 1.9441 |
N2 | 1.2383 | | 2.0650 | 1.0253 | H3 | 1.1004 | 2.0650 | | 2.9589 | H4 | 1.9441 | 1.0253 | 2.9589 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
118.068 |
|
H3 |
C1 |
N2 |
123.890 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.034 |
|
|
|
2 |
N |
-0.461 |
|
|
|
3 |
H |
0.166 |
|
|
|
4 |
H |
0.329 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.555 |
0.168 |
0.000 |
0.580 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.046 |
3.014 |
0.000 |
y |
3.014 |
-11.362 |
0.000 |
z |
0.000 |
0.000 |
-12.415 |
|
Traceless |
| x | y | z |
x |
0.843 |
3.014 |
0.000 |
y |
3.014 |
0.369 |
0.000 |
z |
0.000 |
0.000 |
-1.211 |
|
Polar |
3z2-r2 | -2.423 |
x2-y2 | 0.316 |
xy | 3.014 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.182 |
0.551 |
0.000 |
y |
0.551 |
3.616 |
0.000 |
z |
0.000 |
0.000 |
1.227 |
<r2> (average value of r
2) Å
2
<r2> |
16.604 |
(<r2>)1/2 |
4.075 |