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S1C2
Vibrational Frequencies calculated at MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/6-31+G**
| hartrees |
Energy at 0K | -232.962406 |
Energy at 298.15K | |
HF Energy | -232.178680 |
Nuclear repulsion energy | 199.711768 |
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 MP2/6-31+G**
Geometric Data calculated at MP2/6-31+G**
Point Group is C1
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.004 |
-0.000 |
0.017 |
H2 |
-1.738 |
-1.267 |
-0.204 |
H3 |
-0.200 |
-2.142 |
-0.106 |
H4 |
-0.653 |
-1.296 |
-1.599 |
C5 |
-0.688 |
-1.255 |
-0.509 |
H6 |
1.964 |
-0.886 |
0.043 |
H7 |
1.964 |
0.885 |
0.043 |
H8 |
1.589 |
-0.001 |
-1.449 |
C9 |
1.476 |
-0.000 |
-0.364 |
H10 |
-0.199 |
2.142 |
-0.106 |
H11 |
-1.737 |
1.268 |
-0.204 |
H12 |
-0.652 |
1.296 |
-1.599 |
C13 |
-0.687 |
1.255 |
-0.509 |
H14 |
-0.922 |
0.000 |
1.758 |
O15 |
-0.005 |
0.000 |
1.452 |
Atom - Atom Distances (Å)
|
C1 |
H2 |
H3 |
H4 |
C5 |
H6 |
H7 |
H8 |
C9 |
H10 |
H11 |
H12 |
C13 |
H14 |
O15 |
C1 | | 2.1654 | 2.1554 | 2.1731 | 1.5265 | 2.1505 | 2.1505 | 2.1588 | 1.5197 | 2.1554 | 2.1654 | 2.1731 | 1.5265 | 1.9724 | 1.4351 |
H2 | 2.1654 | | 1.7718 | 1.7671 | 1.0929 | 3.7294 | 4.2891 | 3.7713 | 3.4575 | 3.7417 | 2.5349 | 3.1134 | 2.7489 | 2.4739 | 2.7108 | H3 | 2.1554 | 1.7718 | | 1.7752 | 1.0902 | 2.5069 | 3.7242 | 3.0973 | 2.7317 | 4.2844 | 3.7417 | 3.7757 | 3.4555 | 2.9301 | 2.6558 | H4 | 2.1731 | 1.7671 | 1.7752 | | 1.0914 | 3.1169 | 3.7819 | 2.5941 | 2.7810 | 3.7757 | 3.1132 | 2.5917 | 2.7740 | 3.6085 | 3.3773 | C5 | 1.5265 | 1.0929 | 1.0902 | 1.0914 | | 2.7341 | 3.4522 | 2.7647 | 2.5052 | 3.4555 | 2.7488 | 2.7741 | 2.5096 | 2.6016 | 2.4260 | H6 | 2.1505 | 3.7294 | 2.5069 | 3.1169 | 2.7341 | | 1.7703 | 1.7750 | 1.0901 | 3.7242 | 4.2890 | 3.7819 | 3.4522 | 3.4721 | 2.5780 | H7 | 2.1505 | 4.2891 | 3.7242 | 3.7819 | 3.4522 | 1.7703 | | 1.7750 | 1.0901 | 2.5069 | 3.7294 | 3.1167 | 2.7340 | 3.4721 | 2.5781 | H8 | 2.1588 | 3.7713 | 3.0973 | 2.5941 | 2.7647 | 1.7750 | 1.7750 | | 1.0905 | 3.0975 | 3.7713 | 2.5941 | 2.7648 | 4.0734 | 3.3102 | C9 | 1.5197 | 3.4575 | 2.7317 | 2.7810 | 2.5052 | 1.0901 | 1.0901 | 1.0905 | | 2.7317 | 3.4575 | 2.7809 | 2.5052 | 3.2022 | 2.3434 | H10 | 2.1554 | 3.7417 | 4.2844 | 3.7757 | 3.4555 | 3.7242 | 2.5069 | 3.0975 | 2.7317 | | 1.7718 | 1.7752 | 1.0902 | 2.9299 | 2.6557 | H11 | 2.1654 | 2.5349 | 3.7417 | 3.1132 | 2.7488 | 4.2890 | 3.7294 | 3.7713 | 3.4575 | 1.7718 | | 1.7671 | 1.0929 | 2.4740 | 2.7109 | H12 | 2.1731 | 3.1134 | 3.7757 | 2.5917 | 2.7741 | 3.7819 | 3.1167 | 2.5941 | 2.7809 | 1.7752 | 1.7671 | | 1.0914 | 3.6085 | 3.3773 | C13 | 1.5265 | 2.7489 | 3.4555 | 2.7740 | 2.5096 | 3.4522 | 2.7340 | 2.7648 | 2.5052 | 1.0902 | 1.0929 | 1.0914 | | 2.6016 | 2.4260 | H14 | 1.9724 | 2.4739 | 2.9301 | 3.6085 | 2.6016 | 3.4721 | 3.4721 | 4.0734 | 3.2022 | 2.9299 | 2.4740 | 3.6085 | 2.6016 | | 0.9668 | O15 | 1.4351 | 2.7108 | 2.6558 | 3.3773 | 2.4260 | 2.5780 | 2.5781 | 3.3102 | 2.3434 | 2.6557 | 2.7109 | 3.3773 | 2.4260 | 0.9668 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C5 |
H2 |
110.423 |
|
C1 |
C5 |
H3 |
109.793 |
C1 |
C5 |
H4 |
111.124 |
|
C1 |
C9 |
H6 |
109.883 |
C1 |
C9 |
H7 |
109.884 |
|
C1 |
C9 |
H8 |
110.516 |
C1 |
C13 |
H10 |
109.792 |
|
C1 |
C13 |
H11 |
110.423 |
C1 |
C13 |
H12 |
111.124 |
|
C1 |
O15 |
H14 |
108.847 |
H2 |
C5 |
H3 |
108.508 |
|
H2 |
C5 |
H4 |
107.999 |
H3 |
C5 |
H4 |
108.928 |
|
C5 |
C1 |
C9 |
110.649 |
C5 |
C1 |
C13 |
110.569 |
|
C5 |
C1 |
O15 |
109.960 |
H6 |
C9 |
H7 |
108.579 |
|
H6 |
C9 |
H8 |
108.970 |
H7 |
C9 |
H8 |
108.970 |
|
C9 |
C1 |
C13 |
110.649 |
C9 |
C1 |
O15 |
104.914 |
|
H10 |
C13 |
H11 |
108.508 |
H10 |
C13 |
H12 |
108.928 |
|
H11 |
C13 |
H12 |
107.999 |
C13 |
C1 |
O15 |
109.960 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability