Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -578.841166 |
Energy at 298.15K | |
HF Energy | -578.841166 |
Nuclear repulsion energy | 165.420401 |
A | B | C |
---|---|---|
0.26897 | 0.14984 | 0.10557 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Cl1 | -0.893 | 1.025 | 0.000 |
C2 | 0.572 | -0.077 | 0.000 |
C3 | 0.572 | -0.906 | 1.270 |
C4 | 0.572 | -0.906 | -1.270 |
H5 | 1.411 | 0.615 | 0.000 |
H6 | 1.472 | -1.524 | 1.300 |
H7 | 1.472 | -1.524 | -1.300 |
H8 | 0.562 | -0.274 | 2.156 |
H9 | 0.562 | -0.274 | -2.156 |
H10 | -0.296 | -1.562 | 1.305 |
H11 | -0.296 | -1.562 | -1.305 |
Cl1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Cl1 | 1.8338 | 2.7371 | 2.7371 | 2.3410 | 3.7127 | 3.7127 | 2.9074 | 2.9074 | 2.9590 | 2.9590 | C2 | 1.8338 | 1.5170 | 1.5170 | 1.0872 | 2.1433 | 2.1433 | 2.1646 | 2.1646 | 2.1598 | 2.1598 | C3 | 2.7371 | 1.5170 | 2.5406 | 2.1518 | 1.0919 | 2.7920 | 1.0878 | 3.4837 | 1.0894 | 2.7960 | C4 | 2.7371 | 1.5170 | 2.5406 | 2.1518 | 2.7920 | 1.0919 | 3.4837 | 1.0878 | 2.7960 | 1.0894 | H5 | 2.3410 | 1.0872 | 2.1518 | 2.1518 | 2.5039 | 2.5039 | 2.4813 | 2.4813 | 3.0593 | 3.0593 | H6 | 3.7127 | 2.1433 | 1.0919 | 2.7920 | 2.5039 | 2.5991 | 1.7675 | 3.7854 | 1.7683 | 3.1480 | H7 | 3.7127 | 2.1433 | 2.7920 | 1.0919 | 2.5039 | 2.5991 | 3.7854 | 1.7675 | 3.1480 | 1.7683 | H8 | 2.9074 | 2.1646 | 1.0878 | 3.4837 | 2.4813 | 1.7675 | 3.7854 | 4.3111 | 1.7668 | 3.7912 | H9 | 2.9074 | 2.1646 | 3.4837 | 1.0878 | 2.4813 | 3.7854 | 1.7675 | 4.3111 | 3.7912 | 1.7668 | H10 | 2.9590 | 2.1598 | 1.0894 | 2.7960 | 3.0593 | 1.7683 | 3.1480 | 1.7668 | 3.7912 | 2.6098 | H11 | 2.9590 | 2.1598 | 2.7960 | 1.0894 | 3.0593 | 3.1480 | 1.7683 | 3.7912 | 1.7668 | 2.6098 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl1 | C2 | C3 | 109.174 | Cl1 | C2 | C4 | 109.174 | |
Cl1 | C3 | H5 | 55.678 | C2 | C3 | H6 | 109.397 | |
C2 | C3 | H8 | 111.336 | C2 | C3 | H10 | 110.855 | |
C2 | C4 | H7 | 109.397 | C2 | C4 | H9 | 111.336 | |
C2 | C4 | H11 | 110.855 | C3 | C2 | C4 | 113.734 | |
C3 | C2 | H5 | 110.347 | C4 | C2 | H5 | 110.347 | |
H6 | C3 | H8 | 108.366 | H6 | C3 | H10 | 108.322 | |
H7 | C4 | H9 | 108.366 | H7 | C4 | H11 | 108.322 | |
H8 | C3 | H10 | 108.481 | H9 | C4 | H11 | 108.481 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Cl | -0.195 | |||
2 | C | -0.047 | |||
3 | C | -0.224 | |||
4 | C | -0.224 | |||
5 | H | 0.139 | |||
6 | H | 0.080 | |||
7 | H | 0.080 | |||
8 | H | 0.105 | |||
9 | H | 0.105 | |||
10 | H | 0.090 | |||
11 | H | 0.090 |
x | y | z | Total | |
---|---|---|---|---|
1.762 | -1.471 | 0.000 | 2.296 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.765 | -1.231 | 0.000 |
y | -1.231 | 7.959 | 0.000 |
z | 0.000 | 0.000 | 7.698 |
<r2> | 120.735 |
---|---|
(<r2>)1/2 | 10.988 |