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S1C2
Vibrational Frequencies calculated at QCISD(T)=FULL/Def2TZVPP
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -207.726576 |
Energy at 298.15K | |
HF Energy | -206.855262 |
Nuclear repulsion energy | 102.076869 |
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 QCISD(T)=FULL/Def2TZVPP
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-0.575 |
0.592 |
0.038 |
C2 |
0.824 |
0.114 |
-0.007 |
O3 |
-1.509 |
-0.454 |
-0.109 |
H4 |
-0.714 |
1.148 |
0.968 |
H5 |
-0.734 |
1.275 |
-0.792 |
H6 |
-1.384 |
-1.074 |
0.614 |
N7 |
1.915 |
-0.279 |
-0.015 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
H4 |
H5 |
H6 |
N7 |
C1 | | 1.4789 | 1.4106 | 1.0916 | 1.0867 | 1.9395 | 2.6387 |
C2 | 1.4789 | | 2.4034 | 2.0931 | 2.0953 | 2.5828 | 1.1601 | O3 | 1.4106 | 2.4034 | | 2.0880 | 2.0143 | 0.9604 | 3.4301 | H4 | 1.0916 | 2.0931 | 2.0880 | | 1.7645 | 2.3475 | 3.1483 | H5 | 1.0867 | 2.0953 | 2.0143 | 1.7645 | | 2.8135 | 3.1679 | H6 | 1.9395 | 2.5828 | 0.9604 | 2.3475 | 2.8135 | | 3.4512 | N7 | 2.6387 | 1.1601 | 3.4301 | 3.1483 | 3.1679 | 3.4512 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N7 |
178.362 |
|
C1 |
O3 |
H6 |
108.271 |
C2 |
C1 |
O3 |
112.546 |
|
C2 |
C1 |
H4 |
108.089 |
C2 |
C1 |
H5 |
108.546 |
|
O3 |
C1 |
H4 |
112.497 |
O3 |
C1 |
H5 |
106.812 |
|
H4 |
C1 |
H5 |
108.201 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability