Jump to
S1C2
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -93.925637 |
Energy at 298.15K | -93.926928 |
HF Energy | -93.925637 |
Nuclear repulsion energy | 27.981776 |
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 B3LYP/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' |
3287 |
3162 |
7.21 |
|
|
|
2 |
A' |
2990 |
2876 |
61.45 |
|
|
|
3 |
A' |
1858 |
1787 |
23.47 |
|
|
|
4 |
A' |
985 |
947 |
84.44 |
|
|
|
5 |
A' |
875 |
842 |
221.81 |
|
|
|
6 |
A" |
925 |
890 |
14.02 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5459.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 5252.3 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 B3LYP/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.105 |
0.649 |
0.000 |
N2 |
0.105 |
-0.584 |
0.000 |
H3 |
-0.671 |
1.428 |
0.000 |
H4 |
-0.696 |
-1.231 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2328 | 1.1002 | 2.0433 |
N2 | 1.2328 | | 2.1570 | 1.0298 | H3 | 1.1002 | 2.1570 | | 2.6594 | H4 | 2.0433 | 1.0298 | 2.6594 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
128.903 |
|
H3 |
C1 |
N2 |
135.131 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.025 |
|
|
|
2 |
N |
-0.455 |
|
|
|
3 |
H |
0.138 |
|
|
|
4 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.444 |
0.161 |
0.000 |
2.449 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.344 |
0.772 |
0.000 |
y |
0.772 |
-10.772 |
0.000 |
z |
0.000 |
0.000 |
-12.405 |
|
Traceless |
| x | y | z |
x |
-0.755 |
0.772 |
0.000 |
y |
0.772 |
1.603 |
0.000 |
z |
0.000 |
0.000 |
-0.848 |
|
Polar |
3z2-r2 | -1.695 |
x2-y2 | -1.572 |
xy | 0.772 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.736 |
0.066 |
0.000 |
y |
0.066 |
4.049 |
0.000 |
z |
0.000 |
0.000 |
1.060 |
<r2> (average value of r
2) Å
2
<r2> |
16.942 |
(<r2>)1/2 |
4.116 |
Jump to
S1C1
Energy calculated at B3LYP/6-31G
| hartrees |
Energy at 0K | -93.933720 |
Energy at 298.15K | -93.935069 |
HF Energy | -93.933720 |
Nuclear repulsion energy | 27.882113 |
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 B3LYP/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' |
3432 |
3301 |
0.45 |
|
|
|
2 |
A' |
3063 |
2947 |
33.76 |
|
|
|
3 |
A' |
1779 |
1712 |
20.64 |
|
|
|
4 |
A' |
1204 |
1158 |
11.40 |
|
|
|
5 |
A' |
930 |
894 |
246.94 |
|
|
|
6 |
A" |
998 |
960 |
142.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5702.8 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 5486.1 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 B3LYP/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.003 |
0.660 |
0.000 |
N2 |
-0.003 |
-0.587 |
0.000 |
H3 |
0.898 |
1.287 |
0.000 |
H4 |
-0.864 |
-1.141 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2470 | 1.0972 | 1.9967 |
N2 | 1.2470 | | 2.0791 | 1.0241 | H3 | 1.0972 | 2.0791 | | 3.0000 | H4 | 1.9967 | 1.0241 | 3.0000 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
122.783 |
|
H3 |
C1 |
N2 |
124.855 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.006 |
|
|
|
2 |
N |
-0.453 |
|
|
|
3 |
H |
0.152 |
|
|
|
4 |
H |
0.307 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.602 |
0.064 |
0.000 |
0.605 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.309 |
3.383 |
0.000 |
y |
3.383 |
-11.319 |
0.000 |
z |
0.000 |
0.000 |
-12.448 |
|
Traceless |
| x | y | z |
x |
0.574 |
3.383 |
0.000 |
y |
3.383 |
0.559 |
0.000 |
z |
0.000 |
0.000 |
-1.134 |
|
Polar |
3z2-r2 | -2.267 |
x2-y2 | 0.010 |
xy | 3.383 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.073 |
0.501 |
0.000 |
y |
0.501 |
3.725 |
0.000 |
z |
0.000 |
0.000 |
1.108 |
<r2> (average value of r
2) Å
2
<r2> |
16.840 |
(<r2>)1/2 |
4.104 |