Jump to
S1C2
Energy calculated at CCSD(T)/TZVP
| hartrees |
Energy at 0K | -93.748265 |
Energy at 298.15K | -93.749551 |
HF Energy | -93.427352 |
Nuclear repulsion energy | 28.115873 |
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 CCSD(T)/TZVP
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' |
3323 |
3198 |
|
|
|
|
2 |
A' |
3028 |
2914 |
|
|
|
|
3 |
A' |
1825 |
1757 |
|
|
|
|
4 |
A' |
1040 |
1001 |
|
|
|
|
5 |
A' |
830 |
798 |
|
|
|
|
6 |
A" |
902 |
868 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5473.6 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5268.4 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 CCSD(T)/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.112 |
0.639 |
0.000 |
N2 |
0.112 |
-0.592 |
0.000 |
H3 |
-0.671 |
1.406 |
0.000 |
H4 |
-0.783 |
-1.097 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2311 | 1.0962 | 1.9533 |
N2 | 1.2311 | | 2.1462 | 1.0279 | H3 | 1.0962 | 2.1462 | | 2.5056 | H4 | 1.9533 | 1.0279 | 2.5056 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
119.419 |
|
H3 |
C1 |
N2 |
134.408 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)/TZVP
| hartrees |
Energy at 0K | -93.757428 |
Energy at 298.15K | -93.758774 |
HF Energy | -93.433229 |
Nuclear repulsion energy | 28.055276 |
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 CCSD(T)/TZVP
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' |
3459 |
3329 |
|
|
|
|
2 |
A' |
3082 |
2966 |
|
|
|
|
3 |
A' |
1785 |
1718 |
|
|
|
|
4 |
A' |
1221 |
1175 |
|
|
|
|
5 |
A' |
901 |
867 |
|
|
|
|
6 |
A" |
993 |
956 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5720.3 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5505.8 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 CCSD(T)/TZVP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.001 |
0.651 |
0.000 |
N2 |
0.001 |
-0.589 |
0.000 |
H3 |
0.899 |
1.275 |
0.000 |
H4 |
-0.908 |
-1.056 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
H3 |
H4 |
C1 | | 1.2406 | 1.0936 | 1.9338 |
N2 | 1.2406 | | 2.0695 | 1.0214 | H3 | 1.0936 | 2.0695 | | 2.9491 | H4 | 1.9338 | 1.0214 | 2.9491 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
H4 |
117.163 |
|
H3 |
C1 |
N2 |
124.767 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability