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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -228.725673 |
Energy at 298.15K | |
HF Energy | -228.725673 |
Nuclear repulsion energy | 163.020177 |
A | B | C |
---|---|---|
0.32157 | 0.32018 | 0.16044 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.000 | 0.000 | 1.138 |
C2 | 0.000 | 1.078 | 0.344 |
C3 | 0.000 | -1.078 | 0.344 |
C4 | 0.000 | 0.720 | -0.943 |
C5 | 0.000 | -0.720 | -0.943 |
H6 | 0.000 | 2.027 | 0.829 |
H7 | 0.000 | -2.027 | 0.829 |
H8 | 0.000 | 1.374 | -1.786 |
H9 | 0.000 | -1.374 | -1.786 |
O1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
O1 | 1.3392 | 1.3392 | 2.2019 | 2.2019 | 2.0507 | 2.0507 | 3.2309 | 3.2309 | C2 | 1.3392 | 2.1564 | 1.3356 | 2.2109 | 1.0660 | 3.1432 | 2.1502 | 3.2480 | C3 | 1.3392 | 2.1564 | 2.2109 | 1.3356 | 3.1432 | 1.0660 | 3.2480 | 2.1502 | C4 | 2.2019 | 1.3356 | 2.2109 | 1.4395 | 2.2022 | 3.2690 | 1.0673 | 2.2573 | C5 | 2.2019 | 2.2109 | 1.3356 | 1.4395 | 3.2690 | 2.2022 | 2.2573 | 1.0673 | H6 | 2.0507 | 1.0660 | 3.1432 | 2.2022 | 3.2690 | 4.0545 | 2.6955 | 4.2905 | H7 | 2.0507 | 3.1432 | 1.0660 | 3.2690 | 2.2022 | 4.0545 | 4.2905 | 2.6955 | H8 | 3.2309 | 2.1502 | 3.2480 | 1.0673 | 2.2573 | 2.6955 | 4.2905 | 2.7482 | H9 | 3.2309 | 3.2480 | 2.1502 | 2.2573 | 1.0673 | 4.2905 | 2.6955 | 2.7482 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O1 | C2 | C4 | 110.812 | O1 | C2 | H6 | 116.532 | |
O1 | C3 | C5 | 110.812 | O1 | C3 | H7 | 116.532 | |
C2 | O1 | C3 | 107.241 | C2 | C4 | C5 | 105.567 | |
C2 | C4 | H8 | 126.619 | C3 | C5 | C4 | 105.567 | |
C3 | C5 | H9 | 126.619 | C4 | C2 | H6 | 132.655 | |
C4 | C5 | H9 | 127.814 | C5 | C3 | H7 | 132.655 | |
C5 | C4 | H8 | 127.814 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | O | -0.639 | |||
2 | C | -0.264 | |||
3 | C | -0.264 | |||
4 | C | -0.537 | |||
5 | C | -0.537 | |||
6 | H | 0.623 | |||
7 | H | 0.623 | |||
8 | H | 0.497 | |||
9 | H | 0.497 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.689 | 0.689 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 80.027 |
---|---|
(<r2>)1/2 | 8.946 |