Jump to
S1C2
Energy calculated at SVWN/cc-pVTZ
| hartrees |
Energy at 0K | -93.468290 |
Energy at 298.15K | -93.469556 |
HF Energy | -93.468290 |
Nuclear repulsion energy | 28.273244 |
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 SVWN/cc-pVTZ
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' |
3195 |
3164 |
9.30 |
|
|
|
2 |
A' |
2880 |
2852 |
46.63 |
|
|
|
3 |
A' |
1872 |
1854 |
20.07 |
|
|
|
4 |
A' |
937 |
928 |
172.18 |
|
|
|
5 |
A' |
842 |
834 |
90.10 |
|
|
|
6 |
A" |
880 |
872 |
5.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5303.2 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 5251.8 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 SVWN/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.110 |
0.636 |
0.000 |
N2 |
0.110 |
-0.578 |
0.000 |
H3 |
-0.694 |
1.399 |
0.000 |
H4 |
-0.742 |
-1.168 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2143 | 1.1091 | 1.9952 |
N2 | 1.2143 | | 2.1350 | 1.0363 | H3 | 1.1091 | 2.1350 | | 2.5679 | H4 | 1.9952 | 1.0363 | 2.5679 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
124.695 |
|
H3 |
C1 |
N2 |
133.489 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.140 |
|
|
|
2 |
N |
-0.137 |
|
|
|
3 |
H |
0.110 |
|
|
|
4 |
H |
0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.138 |
0.043 |
0.000 |
2.139 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.400 |
0.445 |
0.000 |
y |
0.445 |
-11.094 |
0.000 |
z |
0.000 |
0.000 |
-12.768 |
|
Traceless |
| x | y | z |
x |
-0.470 |
0.445 |
0.000 |
y |
0.445 |
1.490 |
0.000 |
z |
0.000 |
0.000 |
-1.021 |
|
Polar |
3z2-r2 | -2.041 |
x2-y2 | -1.307 |
xy | 0.445 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.646 |
0.106 |
0.000 |
y |
0.106 |
4.391 |
0.000 |
z |
0.000 |
0.000 |
1.843 |
<r2> (average value of r
2) Å
2
<r2> |
16.830 |
(<r2>)1/2 |
4.102 |
Jump to
S1C1
Energy calculated at SVWN/cc-pVTZ
| hartrees |
Energy at 0K | -93.474768 |
Energy at 298.15K | -93.476089 |
HF Energy | -93.474768 |
Nuclear repulsion energy | 28.196361 |
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 SVWN/cc-pVTZ
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' |
3331 |
3299 |
6.90 |
|
|
|
2 |
A' |
2926 |
2897 |
22.01 |
|
|
|
3 |
A' |
1812 |
1794 |
19.63 |
|
|
|
4 |
A' |
1127 |
1116 |
10.08 |
|
|
|
5 |
A' |
876 |
868 |
212.09 |
|
|
|
6 |
A" |
943 |
933 |
108.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5507.0 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 5453.6 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 SVWN/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.002 |
0.646 |
0.000 |
N2 |
-0.002 |
-0.579 |
0.000 |
H3 |
0.914 |
1.270 |
0.000 |
H4 |
-0.893 |
-1.095 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2254 | 1.1075 | 1.9561 |
N2 | 1.2254 | | 2.0631 | 1.0300 | H3 | 1.1075 | 2.0631 | | 2.9760 | H4 | 1.9561 | 1.0300 | 2.9760 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
120.042 |
|
H3 |
C1 |
N2 |
124.255 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.177 |
|
|
|
2 |
N |
-0.144 |
|
|
|
3 |
H |
0.134 |
|
|
|
4 |
H |
0.187 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.370 |
-0.102 |
0.000 |
0.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.437 |
3.231 |
0.000 |
y |
3.231 |
-11.551 |
0.000 |
z |
0.000 |
0.000 |
-12.808 |
|
Traceless |
| x | y | z |
x |
0.742 |
3.231 |
0.000 |
y |
3.231 |
0.572 |
0.000 |
z |
0.000 |
0.000 |
-1.314 |
|
Polar |
3z2-r2 | -2.628 |
x2-y2 | 0.114 |
xy | 3.231 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.762 |
0.468 |
0.000 |
y |
0.468 |
4.018 |
0.000 |
z |
0.000 |
0.000 |
1.882 |
<r2> (average value of r
2) Å
2
<r2> |
16.750 |
(<r2>)1/2 |
4.093 |