Jump to
S1C2
Energy calculated at PBEPBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -93.882672 |
Energy at 298.15K | -93.883938 |
HF Energy | -93.882672 |
Nuclear repulsion energy | 28.101377 |
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 PBEPBE/aug-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' |
3182 |
3161 |
9.85 |
|
|
|
2 |
A' |
2883 |
2865 |
57.35 |
|
|
|
3 |
A' |
1807 |
1795 |
22.47 |
|
|
|
4 |
A' |
955 |
948 |
149.34 |
|
|
|
5 |
A' |
842 |
836 |
91.73 |
|
|
|
6 |
A" |
868 |
862 |
3.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5268.3 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 5234.0 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 PBEPBE/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.111 |
0.640 |
0.000 |
N2 |
0.111 |
-0.586 |
0.000 |
H3 |
-0.684 |
1.410 |
0.000 |
H4 |
-0.761 |
-1.145 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2262 | 1.1067 | 1.9863 |
N2 | 1.2262 | | 2.1487 | 1.0355 | H3 | 1.1067 | 2.1487 | | 2.5561 | H4 | 1.9863 | 1.0355 | 2.5561 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
122.641 |
|
H3 |
C1 |
N2 |
134.103 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.262 |
|
|
|
2 |
N |
-0.228 |
|
|
|
3 |
H |
0.343 |
|
|
|
4 |
H |
0.147 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.066 |
0.232 |
0.000 |
2.079 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-12.605 |
0.509 |
0.000 |
y |
0.509 |
-11.427 |
0.000 |
z |
0.000 |
0.000 |
-12.958 |
|
Traceless |
| x | y | z |
x |
-0.413 |
0.509 |
0.000 |
y |
0.509 |
1.355 |
0.000 |
z |
0.000 |
0.000 |
-0.942 |
|
Polar |
3z2-r2 | -1.884 |
x2-y2 | -1.178 |
xy | 0.509 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.367 |
0.181 |
0.000 |
y |
0.181 |
4.939 |
0.000 |
z |
0.000 |
0.000 |
2.537 |
<r2> (average value of r
2) Å
2
<r2> |
17.070 |
(<r2>)1/2 |
4.132 |
Jump to
S1C1
Energy calculated at PBEPBE/aug-cc-pVTZ
| hartrees |
Energy at 0K | -93.889980 |
Energy at 298.15K | -93.891305 |
HF Energy | -93.889980 |
Nuclear repulsion energy | 28.033924 |
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 PBEPBE/aug-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' |
3329 |
3307 |
3.45 |
|
|
|
2 |
A' |
2940 |
2921 |
25.95 |
|
|
|
3 |
A' |
1753 |
1742 |
23.93 |
|
|
|
4 |
A' |
1149 |
1142 |
12.56 |
|
|
|
5 |
A' |
884 |
878 |
202.57 |
|
|
|
6 |
A" |
945 |
939 |
98.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5500.2 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 5464.5 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 PBEPBE/aug-cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.001 |
0.651 |
0.000 |
N2 |
-0.001 |
-0.586 |
0.000 |
H3 |
0.910 |
1.277 |
0.000 |
H4 |
-0.900 |
-1.084 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2369 | 1.1045 | 1.9548 |
N2 | 1.2369 | | 2.0730 | 1.0286 | H3 | 1.1045 | 2.0730 | | 2.9749 | H4 | 1.9548 | 1.0286 | 2.9749 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
118.992 |
|
H3 |
C1 |
N2 |
124.500 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.324 |
|
|
|
2 |
N |
-0.205 |
|
|
|
3 |
H |
0.355 |
|
|
|
4 |
H |
0.174 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.371 |
0.030 |
0.000 |
0.372 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-11.712 |
3.239 |
0.000 |
y |
3.239 |
-11.875 |
0.000 |
z |
0.000 |
0.000 |
-13.025 |
|
Traceless |
| x | y | z |
x |
0.738 |
3.239 |
0.000 |
y |
3.239 |
0.494 |
0.000 |
z |
0.000 |
0.000 |
-1.231 |
|
Polar |
3z2-r2 | -2.463 |
x2-y2 | 0.163 |
xy | 3.239 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.373 |
0.188 |
-0.000 |
y |
0.188 |
4.687 |
0.001 |
z |
-0.000 |
0.001 |
2.596 |
<r2> (average value of r
2) Å
2
<r2> |
17.012 |
(<r2>)1/2 |
4.125 |