Jump to
S1C2
Energy calculated at B1B95/6-31G(2df,p)
| hartrees |
Energy at 0K | -93.919915 |
Energy at 298.15K | -93.921200 |
HF Energy | -93.919915 |
Nuclear repulsion energy | 28.307509 |
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 B1B95/6-31G(2df,p)
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' |
3374 |
3231 |
3.15 |
|
|
|
2 |
A' |
2997 |
2870 |
44.53 |
|
|
|
3 |
A' |
1896 |
1816 |
26.59 |
|
|
|
4 |
A' |
1007 |
964 |
122.27 |
|
|
|
5 |
A' |
847 |
811 |
135.58 |
|
|
|
6 |
A" |
910 |
872 |
5.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5515.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5281.7 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 B1B95/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.111 |
0.635 |
0.000 |
N2 |
0.111 |
-0.584 |
0.000 |
H3 |
-0.680 |
1.397 |
0.000 |
H4 |
-0.758 |
-1.124 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2190 | 1.0985 | 1.9624 |
N2 | 1.2190 | | 2.1332 | 1.0231 | H3 | 1.0985 | 2.1332 | | 2.5231 | H4 | 1.9624 | 1.0231 | 2.5231 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
121.911 |
|
H3 |
C1 |
N2 |
133.929 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.127 |
|
|
|
2 |
N |
-0.298 |
|
|
|
3 |
H |
0.156 |
|
|
|
4 |
H |
0.269 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.035 |
0.293 |
0.000 |
2.056 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.782 |
0.622 |
0.000 |
y |
0.622 |
-10.753 |
0.000 |
z |
0.000 |
0.000 |
-12.321 |
|
Traceless |
| x | y | z |
x |
-0.245 |
0.622 |
0.000 |
y |
0.622 |
1.298 |
0.000 |
z |
0.000 |
0.000 |
-1.053 |
|
Polar |
3z2-r2 | -2.107 |
x2-y2 | -1.029 |
xy | 0.622 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.125 |
0.052 |
0.000 |
y |
0.052 |
3.800 |
0.000 |
z |
0.000 |
0.000 |
1.510 |
<r2> (average value of r
2) Å
2
<r2> |
16.477 |
(<r2>)1/2 |
4.059 |
Jump to
S1C1
Energy calculated at B1B95/6-31G(2df,p)
| hartrees |
Energy at 0K | -93.927567 |
Energy at 298.15K | -93.928909 |
HF Energy | -93.927567 |
Nuclear repulsion energy | 28.226087 |
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 B1B95/6-31G(2df,p)
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' |
3486 |
3338 |
7.09 |
|
|
|
2 |
A' |
3045 |
2916 |
27.62 |
|
|
|
3 |
A' |
1839 |
1761 |
26.36 |
|
|
|
4 |
A' |
1200 |
1149 |
7.48 |
|
|
|
5 |
A' |
904 |
866 |
218.06 |
|
|
|
6 |
A" |
985 |
943 |
96.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5729.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 5486.8 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 B1B95/6-31G(2df,p)
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 |
1.264 |
0.000 |
H4 |
-0.897 |
-1.068 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2296 | 1.0978 | 1.9343 |
N2 | 1.2296 | | 2.0577 | 1.0185 | H3 | 1.0978 | 2.0577 | | 2.9477 | H4 | 1.9343 | 1.0185 | 2.9477 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
118.430 |
|
H3 |
C1 |
N2 |
124.195 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.152 |
|
|
|
2 |
N |
-0.290 |
|
|
|
3 |
H |
0.163 |
|
|
|
4 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.471 |
0.111 |
0.000 |
0.484 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-10.976 |
2.944 |
0.000 |
y |
2.944 |
-11.182 |
0.000 |
z |
0.000 |
0.000 |
-12.361 |
|
Traceless |
| x | y | z |
x |
0.796 |
2.944 |
0.000 |
y |
2.944 |
0.487 |
0.000 |
z |
0.000 |
0.000 |
-1.283 |
|
Polar |
3z2-r2 | -2.565 |
x2-y2 | 0.206 |
xy | 2.944 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.315 |
0.517 |
0.000 |
y |
0.517 |
3.621 |
0.000 |
z |
0.000 |
0.000 |
1.546 |
<r2> (average value of r
2) Å
2
<r2> |
16.438 |
(<r2>)1/2 |
4.054 |