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S1C2
Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVQZ
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -344.964818 |
Energy at 298.15K | |
HF Energy | -343.188758 |
Nuclear repulsion energy | 428.255204 |
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 MP2=FULL/aug-cc-pVQZ
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ
Point Group is D3
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
1.278 |
N2 |
0.000 |
0.000 |
-1.278 |
C3 |
0.048 |
1.367 |
0.772 |
C4 |
1.160 |
-0.725 |
0.772 |
C5 |
-1.208 |
-0.642 |
0.772 |
C6 |
-0.048 |
1.367 |
-0.772 |
C7 |
-1.160 |
-0.725 |
-0.772 |
C8 |
1.208 |
-0.642 |
-0.772 |
H9 |
0.980 |
1.814 |
1.111 |
H10 |
-0.771 |
1.926 |
1.220 |
H11 |
1.081 |
-1.756 |
1.111 |
H12 |
2.054 |
-0.296 |
1.220 |
H13 |
-2.061 |
-0.058 |
1.111 |
H14 |
-1.283 |
-1.631 |
1.220 |
H15 |
-0.980 |
1.814 |
-1.111 |
H16 |
0.771 |
1.926 |
-1.220 |
H17 |
-1.081 |
-1.756 |
-1.111 |
H18 |
-2.054 |
-0.296 |
-1.220 |
H19 |
2.061 |
-0.058 |
-1.111 |
H20 |
1.283 |
-1.631 |
-1.220 |
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 | | 2.5567 | 1.4588 | 1.4588 | 1.4588 | 2.4649 | 2.4649 | 2.4649 | 2.0685 | 2.0757 | 2.0685 | 2.0757 | 2.0685 | 2.0757 | 3.1555 | 3.2479 | 3.1555 | 3.2479 | 3.1555 | 3.2479 |
N2 | 2.5567 | | 2.4649 | 2.4649 | 2.4649 | 1.4588 | 1.4588 | 1.4588 | 3.1555 | 3.2479 | 3.1555 | 3.2479 | 3.1555 | 3.2479 | 2.0685 | 2.0757 | 2.0685 | 2.0757 | 2.0685 | 2.0757 | C3 | 1.4588 | 2.4649 | | 2.3696 | 2.3696 | 1.5469 | 2.8671 | 2.7872 | 1.0879 | 1.0878 | 3.3068 | 2.6441 | 2.5675 | 3.3104 | 2.1909 | 2.1920 | 3.8171 | 3.3393 | 3.1029 | 3.8056 | C4 | 1.4588 | 2.4649 | 2.3696 | | 2.3696 | 2.8671 | 2.7872 | 1.5469 | 2.5675 | 3.3104 | 1.0879 | 1.0878 | 3.3068 | 2.6441 | 3.8171 | 3.3393 | 3.1029 | 3.8056 | 2.1909 | 2.1920 | C5 | 1.4588 | 2.4649 | 2.3696 | 2.3696 | | 2.7872 | 1.5469 | 2.8671 | 3.3068 | 2.6441 | 2.5675 | 3.3104 | 1.0879 | 1.0878 | 3.1029 | 3.8056 | 2.1909 | 2.1920 | 3.8171 | 3.3393 | C6 | 2.4649 | 1.4588 | 1.5469 | 2.8671 | 2.7872 | | 2.3696 | 2.3696 | 2.1909 | 2.1920 | 3.8171 | 3.3393 | 3.1029 | 3.8056 | 1.0879 | 1.0878 | 3.3068 | 2.6441 | 2.5675 | 3.3104 | C7 | 2.4649 | 1.4588 | 2.8671 | 2.7872 | 1.5469 | 2.3696 | | 2.3696 | 3.8171 | 3.3393 | 3.1029 | 3.8056 | 2.1909 | 2.1920 | 2.5675 | 3.3104 | 1.0879 | 1.0878 | 3.3068 | 2.6441 | C8 | 2.4649 | 1.4588 | 2.7872 | 1.5469 | 2.8671 | 2.3696 | 2.3696 | | 3.1029 | 3.8056 | 2.1909 | 2.1920 | 3.8171 | 3.3393 | 3.3068 | 2.6441 | 2.5675 | 3.3104 | 1.0879 | 1.0878 | H9 | 2.0685 | 3.1555 | 1.0879 | 2.5675 | 3.3068 | 2.1909 | 3.8171 | 3.1029 | | 1.7579 | 3.5710 | 2.3696 | 3.5710 | 4.1229 | 2.9626 | 2.3430 | 4.6821 | 4.3690 | 3.0991 | 4.1699 | H10 | 2.0757 | 3.2479 | 1.0878 | 3.3104 | 2.6441 | 2.1920 | 3.3393 | 3.8056 | 1.7579 | | 4.1229 | 3.5938 | 2.3696 | 3.5938 | 2.3430 | 2.8865 | 4.3690 | 3.5415 | 4.1699 | 4.7778 | H11 | 2.0685 | 3.1555 | 3.3068 | 1.0879 | 2.5675 | 3.8171 | 3.1029 | 2.1909 | 3.5710 | 4.1229 | | 1.7579 | 3.5710 | 2.3696 | 4.6821 | 4.3690 | 3.0991 | 4.1699 | 2.9626 | 2.3430 | H12 | 2.0757 | 3.2479 | 2.6441 | 1.0878 | 3.3104 | 3.3393 | 3.8056 | 2.1920 | 2.3696 | 3.5938 | 1.7579 | | 4.1229 | 3.5938 | 4.3690 | 3.5415 | 4.1699 | 4.7778 | 2.3430 | 2.8865 | H13 | 2.0685 | 3.1555 | 2.5675 | 3.3068 | 1.0879 | 3.1029 | 2.1909 | 3.8171 | 3.5710 | 2.3696 | 3.5710 | 4.1229 | | 1.7579 | 3.0991 | 4.1699 | 2.9626 | 2.3430 | 4.6821 | 4.3690 | H14 | 2.0757 | 3.2479 | 3.3104 | 2.6441 | 1.0878 | 3.8056 | 2.1920 | 3.3393 | 4.1229 | 3.5938 | 2.3696 | 3.5938 | 1.7579 | | 4.1699 | 4.7778 | 2.3430 | 2.8865 | 4.3690 | 3.5415 | H15 | 3.1555 | 2.0685 | 2.1909 | 3.8171 | 3.1029 | 1.0879 | 2.5675 | 3.3068 | 2.9626 | 2.3430 | 4.6821 | 4.3690 | 3.0991 | 4.1699 | | 1.7579 | 3.5710 | 2.3696 | 3.5710 | 4.1229 | H16 | 3.2479 | 2.0757 | 2.1920 | 3.3393 | 3.8056 | 1.0878 | 3.3104 | 2.6441 | 2.3430 | 2.8865 | 4.3690 | 3.5415 | 4.1699 | 4.7778 | 1.7579 | | 4.1229 | 3.5938 | 2.3696 | 3.5938 | H17 | 3.1555 | 2.0685 | 3.8171 | 3.1029 | 2.1909 | 3.3068 | 1.0879 | 2.5675 | 4.6821 | 4.3690 | 3.0991 | 4.1699 | 2.9626 | 2.3430 | 3.5710 | 4.1229 | | 1.7579 | 3.5710 | 2.3696 | H18 | 3.2479 | 2.0757 | 3.3393 | 3.8056 | 2.1920 | 2.6441 | 1.0878 | 3.3104 | 4.3690 | 3.5415 | 4.1699 | 4.7778 | 2.3430 | 2.8865 | 2.3696 | 3.5938 | 1.7579 | | 4.1229 | 3.5938 | H19 | 3.1555 | 2.0685 | 3.1029 | 2.1909 | 3.8171 | 2.5675 | 3.3068 | 1.0879 | 3.0991 | 4.1699 | 2.9626 | 2.3430 | 4.6821 | 4.3690 | 3.5710 | 2.3696 | 3.5710 | 4.1229 | | 1.7579 | H20 | 3.2479 | 2.0757 | 3.8056 | 2.1920 | 3.3393 | 3.3104 | 2.6441 | 1.0878 | 4.1699 | 4.7778 | 2.3430 | 2.8865 | 4.3690 | 3.5415 | 4.1229 | 3.5938 | 2.3696 | 3.5938 | 1.7579 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C6 |
110.148 |
|
N1 |
C3 |
H9 |
107.737 |
N1 |
C3 |
H10 |
108.311 |
|
N1 |
C4 |
C8 |
110.148 |
N1 |
C4 |
H11 |
107.737 |
|
N1 |
C4 |
H12 |
108.311 |
N1 |
C5 |
C7 |
110.148 |
|
N1 |
C5 |
H13 |
107.737 |
N1 |
C5 |
H14 |
108.311 |
|
N2 |
C6 |
C3 |
110.148 |
N2 |
C6 |
H15 |
107.737 |
|
N2 |
C6 |
H16 |
108.311 |
N2 |
C7 |
C5 |
110.148 |
|
N2 |
C7 |
H17 |
107.737 |
N2 |
C7 |
H18 |
108.311 |
|
N2 |
C8 |
C4 |
110.148 |
N2 |
C8 |
H19 |
107.737 |
|
N2 |
C8 |
H20 |
108.311 |
C3 |
N1 |
C4 |
108.618 |
|
C3 |
N1 |
C5 |
108.618 |
C3 |
C6 |
H15 |
111.311 |
|
C3 |
C6 |
H16 |
111.407 |
C4 |
N1 |
C5 |
108.618 |
|
C4 |
C8 |
H19 |
111.311 |
C4 |
C8 |
H20 |
111.407 |
|
C5 |
C6 |
H15 |
96.399 |
C5 |
C6 |
H16 |
155.798 |
|
C6 |
N2 |
C7 |
108.618 |
C6 |
N2 |
C8 |
108.618 |
|
C6 |
C3 |
H9 |
111.311 |
C6 |
C3 |
H10 |
111.407 |
|
C7 |
N2 |
C8 |
108.618 |
C7 |
C5 |
H13 |
111.311 |
|
C7 |
C5 |
H14 |
111.407 |
C8 |
C4 |
H11 |
111.311 |
|
C8 |
C4 |
H12 |
111.407 |
H9 |
C3 |
H10 |
107.791 |
|
H11 |
C4 |
H12 |
107.791 |
H13 |
C5 |
H14 |
107.791 |
|
H15 |
C6 |
H16 |
107.791 |
H17 |
C7 |
H18 |
107.791 |
|
H19 |
C8 |
H20 |
107.791 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability