Jump to
S1C2
Vibrational Frequencies calculated at B2PLYP=FULL/aug-cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
| hartrees |
Energy at 0K | -345.192562 |
Energy at 298.15K | |
HF Energy | -344.671374 |
Nuclear repulsion energy | 425.927067 |
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 B2PLYP=FULL/aug-cc-pVTZ
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ
Point Group is D3
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
1.283 |
N2 |
0.000 |
0.000 |
-1.283 |
C3 |
0.049 |
1.377 |
0.777 |
C4 |
1.168 |
-0.731 |
0.777 |
C5 |
-1.217 |
-0.646 |
0.777 |
C6 |
-0.049 |
1.377 |
-0.777 |
C7 |
-1.168 |
-0.731 |
-0.777 |
C8 |
1.217 |
-0.646 |
-0.777 |
H9 |
0.985 |
1.824 |
1.112 |
H10 |
-0.768 |
1.938 |
1.229 |
H11 |
1.087 |
-1.765 |
1.112 |
H12 |
2.063 |
-0.304 |
1.229 |
H13 |
-2.072 |
-0.059 |
1.112 |
H14 |
-1.295 |
-1.634 |
1.229 |
H15 |
-0.985 |
1.824 |
-1.112 |
H16 |
0.768 |
1.938 |
-1.229 |
H17 |
-1.087 |
-1.765 |
-1.112 |
H18 |
-2.063 |
-0.304 |
-1.229 |
H19 |
2.072 |
-0.059 |
-1.112 |
H20 |
1.295 |
-1.634 |
-1.229 |
Atom - Atom Distances (Å)
|
N1 |
N2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
H18 |
H19 |
H20 |
N1 | | 2.5660 | 1.4676 | 1.4676 | 1.4676 | 2.4778 | 2.4778 | 2.4778 | 2.0797 | 2.0857 | 2.0797 | 2.0857 | 2.0797 | 2.0857 | 3.1676 | 3.2646 | 3.1676 | 3.2646 | 3.1676 | 3.2646 |
N2 | 2.5660 | | 2.4778 | 2.4778 | 2.4778 | 1.4676 | 1.4676 | 1.4676 | 3.1676 | 3.2646 | 3.1676 | 3.2646 | 3.1676 | 3.2646 | 2.0797 | 2.0857 | 2.0797 | 2.0857 | 2.0797 | 2.0857 | C3 | 1.4676 | 2.4778 | | 2.3859 | 2.3859 | 1.5562 | 2.8868 | 2.8047 | 1.0900 | 1.0900 | 3.3254 | 2.6616 | 2.5831 | 3.3281 | 2.1992 | 2.2035 | 3.8375 | 3.3625 | 3.1180 | 3.8263 | C4 | 1.4676 | 2.4778 | 2.3859 | | 2.3859 | 2.8868 | 2.8047 | 1.5562 | 2.5831 | 3.3281 | 1.0900 | 1.0900 | 3.3254 | 2.6616 | 3.8375 | 3.3625 | 3.1180 | 3.8263 | 2.1992 | 2.2035 | C5 | 1.4676 | 2.4778 | 2.3859 | 2.3859 | | 2.8047 | 1.5562 | 2.8868 | 3.3254 | 2.6616 | 2.5831 | 3.3281 | 1.0900 | 1.0900 | 3.1180 | 3.8263 | 2.1992 | 2.2035 | 3.8375 | 3.3625 | C6 | 2.4778 | 1.4676 | 1.5562 | 2.8868 | 2.8047 | | 2.3859 | 2.3859 | 2.1992 | 2.2035 | 3.8375 | 3.3625 | 3.1180 | 3.8263 | 1.0900 | 1.0900 | 3.3254 | 2.6616 | 2.5831 | 3.3281 | C7 | 2.4778 | 1.4676 | 2.8868 | 2.8047 | 1.5562 | 2.3859 | | 2.3859 | 3.8375 | 3.3625 | 3.1180 | 3.8263 | 2.1992 | 2.2035 | 2.5831 | 3.3281 | 1.0900 | 1.0900 | 3.3254 | 2.6616 | C8 | 2.4778 | 1.4676 | 2.8047 | 1.5562 | 2.8868 | 2.3859 | 2.3859 | | 3.1180 | 3.8263 | 2.1992 | 2.2035 | 3.8375 | 3.3625 | 3.3254 | 2.6616 | 2.5831 | 3.3281 | 1.0900 | 1.0900 | H9 | 2.0797 | 3.1676 | 1.0900 | 2.5831 | 3.3254 | 2.1992 | 3.8375 | 3.1180 | | 1.7604 | 3.5900 | 2.3882 | 3.5900 | 4.1434 | 2.9711 | 2.3542 | 4.7032 | 4.3927 | 3.1110 | 4.1879 | H10 | 2.0857 | 3.2646 | 1.0900 | 3.3281 | 2.6616 | 2.2035 | 3.3625 | 3.8263 | 1.7604 | | 4.1434 | 3.6113 | 2.3882 | 3.6113 | 2.3542 | 2.8987 | 4.3927 | 3.5701 | 4.1879 | 4.8023 | H11 | 2.0797 | 3.1676 | 3.3254 | 1.0900 | 2.5831 | 3.8375 | 3.1180 | 2.1992 | 3.5900 | 4.1434 | | 1.7604 | 3.5900 | 2.3882 | 4.7032 | 4.3927 | 3.1110 | 4.1879 | 2.9711 | 2.3542 | H12 | 2.0857 | 3.2646 | 2.6616 | 1.0900 | 3.3281 | 3.3625 | 3.8263 | 2.2035 | 2.3882 | 3.6113 | 1.7604 | | 4.1434 | 3.6113 | 4.3927 | 3.5701 | 4.1879 | 4.8023 | 2.3542 | 2.8987 | H13 | 2.0797 | 3.1676 | 2.5831 | 3.3254 | 1.0900 | 3.1180 | 2.1992 | 3.8375 | 3.5900 | 2.3882 | 3.5900 | 4.1434 | | 1.7604 | 3.1110 | 4.1879 | 2.9711 | 2.3542 | 4.7032 | 4.3927 | H14 | 2.0857 | 3.2646 | 3.3281 | 2.6616 | 1.0900 | 3.8263 | 2.2035 | 3.3625 | 4.1434 | 3.6113 | 2.3882 | 3.6113 | 1.7604 | | 4.1879 | 4.8023 | 2.3542 | 2.8987 | 4.3927 | 3.5701 | H15 | 3.1676 | 2.0797 | 2.1992 | 3.8375 | 3.1180 | 1.0900 | 2.5831 | 3.3254 | 2.9711 | 2.3542 | 4.7032 | 4.3927 | 3.1110 | 4.1879 | | 1.7604 | 3.5900 | 2.3882 | 3.5900 | 4.1434 | H16 | 3.2646 | 2.0857 | 2.2035 | 3.3625 | 3.8263 | 1.0900 | 3.3281 | 2.6616 | 2.3542 | 2.8987 | 4.3927 | 3.5701 | 4.1879 | 4.8023 | 1.7604 | | 4.1434 | 3.6113 | 2.3882 | 3.6113 | H17 | 3.1676 | 2.0797 | 3.8375 | 3.1180 | 2.1992 | 3.3254 | 1.0900 | 2.5831 | 4.7032 | 4.3927 | 3.1110 | 4.1879 | 2.9711 | 2.3542 | 3.5900 | 4.1434 | | 1.7604 | 3.5900 | 2.3882 | H18 | 3.2646 | 2.0857 | 3.3625 | 3.8263 | 2.2035 | 2.6616 | 1.0900 | 3.3281 | 4.3927 | 3.5701 | 4.1879 | 4.8023 | 2.3542 | 2.8987 | 2.3882 | 3.6113 | 1.7604 | | 4.1434 | 3.6113 | H19 | 3.1676 | 2.0797 | 3.1180 | 2.1992 | 3.8375 | 2.5831 | 3.3254 | 1.0900 | 3.1110 | 4.1879 | 2.9711 | 2.3542 | 4.7032 | 4.3927 | 3.5900 | 2.3882 | 3.5900 | 4.1434 | | 1.7604 | H20 | 3.2646 | 2.0857 | 3.8263 | 2.2035 | 3.3625 | 3.3281 | 2.6616 | 1.0900 | 4.1879 | 4.8023 | 2.3542 | 2.8987 | 4.3927 | 3.5701 | 4.1434 | 3.6113 | 2.3882 | 3.6113 | 1.7604 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C6 |
110.016 |
|
N1 |
C3 |
H9 |
107.892 |
N1 |
C3 |
H10 |
108.369 |
|
N1 |
C4 |
C8 |
110.016 |
N1 |
C4 |
H11 |
107.892 |
|
N1 |
C4 |
H12 |
108.369 |
N1 |
C5 |
C7 |
110.016 |
|
N1 |
C5 |
H13 |
107.892 |
N1 |
C5 |
H14 |
108.369 |
|
N2 |
C6 |
C3 |
110.016 |
N2 |
C6 |
H15 |
107.892 |
|
N2 |
C6 |
H16 |
108.369 |
N2 |
C7 |
C5 |
110.016 |
|
N2 |
C7 |
H17 |
107.892 |
N2 |
C7 |
H18 |
108.369 |
|
N2 |
C8 |
C4 |
110.016 |
N2 |
C8 |
H19 |
107.892 |
|
N2 |
C8 |
H20 |
108.369 |
C3 |
N1 |
C4 |
108.747 |
|
C3 |
N1 |
C5 |
108.747 |
C3 |
C6 |
H15 |
111.196 |
|
C3 |
C6 |
H16 |
111.536 |
C4 |
N1 |
C5 |
108.747 |
|
C4 |
C8 |
H19 |
111.196 |
C4 |
C8 |
H20 |
111.536 |
|
C5 |
C6 |
H15 |
96.268 |
C5 |
C6 |
H16 |
156.015 |
|
C6 |
N2 |
C7 |
108.747 |
C6 |
N2 |
C8 |
108.747 |
|
C6 |
C3 |
H9 |
111.196 |
C6 |
C3 |
H10 |
111.536 |
|
C7 |
N2 |
C8 |
108.747 |
C7 |
C5 |
H13 |
111.196 |
|
C7 |
C5 |
H14 |
111.536 |
C8 |
C4 |
H11 |
111.196 |
|
C8 |
C4 |
H12 |
111.536 |
H9 |
C3 |
H10 |
107.705 |
|
H11 |
C4 |
H12 |
107.705 |
H13 |
C5 |
H14 |
107.705 |
|
H15 |
C6 |
H16 |
107.705 |
H17 |
C7 |
H18 |
107.705 |
|
H19 |
C8 |
H20 |
107.705 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability