Jump to
S1C2
Energy calculated at HF/6-31G*
| hartrees |
Energy at 0K | -93.392963 |
Energy at 298.15K | -93.394340 |
HF Energy | -93.392963 |
Nuclear repulsion energy | 28.231203 |
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 HF/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' |
3583 |
3220 |
2.51 |
|
|
|
2 |
A' |
3249 |
2919 |
33.03 |
|
|
|
3 |
A' |
1666 |
1497 |
0.67 |
|
|
|
4 |
A' |
1266 |
1137 |
116.70 |
|
|
|
5 |
A' |
1013 |
910 |
45.48 |
|
|
|
6 |
A" |
1063 |
955 |
8.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5920.1 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 5319.2 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 HF/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.112 |
0.633 |
0.000 |
N2 |
0.112 |
-0.593 |
0.000 |
H3 |
-0.665 |
1.390 |
0.000 |
H4 |
-0.790 |
-1.042 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2260 | 1.0845 | 1.9028 |
N2 | 1.2260 | | 2.1294 | 1.0080 | H3 | 1.0845 | 2.1294 | | 2.4351 | H4 | 1.9028 | 1.0080 | 2.4351 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
116.471 |
|
H3 |
C1 |
N2 |
134.238 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.040 |
|
|
|
2 |
N |
-0.569 |
|
|
|
3 |
H |
0.178 |
|
|
|
4 |
H |
0.351 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.254 |
1.024 |
0.000 |
2.476 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.774 |
1.115 |
0.000 |
y |
1.115 |
-11.425 |
0.000 |
z |
0.000 |
0.000 |
-12.609 |
|
Traceless |
| x | y | z |
x |
0.243 |
1.115 |
0.000 |
y |
1.115 |
0.767 |
0.000 |
z |
0.000 |
0.000 |
-1.010 |
|
Polar |
3z2-r2 | -2.019 |
x2-y2 | -0.349 |
xy | 1.115 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.825 |
-0.027 |
0.000 |
y |
-0.027 |
3.500 |
0.000 |
z |
0.000 |
0.000 |
1.151 |
<r2> (average value of r
2) Å
2
<r2> |
16.621 |
(<r2>)1/2 |
4.077 |
Jump to
S1C1
Energy calculated at HF/6-31G*
| hartrees |
Energy at 0K | -93.398748 |
Energy at 298.15K | -93.400140 |
HF Energy | -93.398748 |
Nuclear repulsion energy | 28.277958 |
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 HF/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' |
3678 |
3305 |
3.75 |
|
|
|
2 |
A' |
3294 |
2960 |
20.15 |
|
|
|
3 |
A' |
1704 |
1531 |
10.87 |
|
|
|
4 |
A' |
1332 |
1197 |
19.30 |
|
|
|
5 |
A' |
1033 |
928 |
169.61 |
|
|
|
6 |
A" |
1100 |
988 |
98.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6070.4 cm
-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 5454.2 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 HF/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.003 |
0.641 |
0.000 |
N2 |
0.003 |
-0.589 |
0.000 |
H3 |
0.874 |
1.281 |
0.000 |
H4 |
-0.911 |
-1.006 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2301 | 1.0806 | 1.8834 |
N2 | 1.2301 | | 2.0627 | 1.0042 | H3 | 1.0806 | 2.0627 | | 2.9006 | H4 | 1.8834 | 1.0042 | 2.9006 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
114.530 |
|
H3 |
C1 |
N2 |
126.295 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.012 |
|
|
|
2 |
N |
-0.568 |
|
|
|
3 |
H |
0.195 |
|
|
|
4 |
H |
0.361 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.885 |
0.890 |
0.000 |
1.255 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.058 |
3.001 |
0.000 |
y |
3.001 |
-11.512 |
0.000 |
z |
0.000 |
0.000 |
-12.620 |
|
Traceless |
| x | y | z |
x |
1.008 |
3.001 |
0.000 |
y |
3.001 |
0.327 |
0.000 |
z |
0.000 |
0.000 |
-1.335 |
|
Polar |
3z2-r2 | -2.670 |
x2-y2 | 0.454 |
xy | 3.001 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.006 |
0.566 |
0.000 |
y |
0.566 |
3.416 |
0.000 |
z |
0.000 |
0.000 |
1.149 |
<r2> (average value of r
2) Å
2
<r2> |
16.527 |
(<r2>)1/2 |
4.065 |