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 | -154.978052 |
Energy at 298.15K | |
HF Energy | -154.779364 |
Nuclear repulsion energy | 81.845159 |
A | B | C |
---|---|---|
1.17566 | 0.31295 | 0.27229 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.175 | -0.396 | 0.000 |
C2 | 0.000 | 0.556 | 0.000 |
O3 | -1.196 | -0.226 | 0.000 |
H4 | -1.954 | 0.364 | 0.000 |
H5 | 2.112 | 0.158 | 0.000 |
H6 | 1.148 | -1.033 | 0.883 |
H7 | 1.148 | -1.033 | -0.883 |
H8 | 0.033 | 1.198 | 0.884 |
H9 | 0.033 | 1.198 | -0.884 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.5122 | 2.3770 | 3.2195 | 1.0894 | 1.0886 | 1.0886 | 2.1515 | 2.1515 | C2 | 1.5122 | 1.4291 | 1.9629 | 2.1495 | 2.1493 | 2.1493 | 1.0938 | 1.0938 | O3 | 2.3770 | 1.4291 | 0.9605 | 3.3309 | 2.6311 | 2.6311 | 2.0793 | 2.0793 | H4 | 3.2195 | 1.9629 | 0.9605 | 4.0712 | 3.5140 | 3.5140 | 2.3292 | 2.3292 | H5 | 1.0894 | 2.1495 | 3.3309 | 4.0712 | 1.7688 | 1.7688 | 2.4874 | 2.4874 | H6 | 1.0886 | 2.1493 | 2.6311 | 3.5140 | 1.7688 | 1.7656 | 2.4939 | 3.0566 | H7 | 1.0886 | 2.1493 | 2.6311 | 3.5140 | 1.7688 | 1.7656 | 3.0566 | 2.4939 | H8 | 2.1515 | 1.0938 | 2.0793 | 2.3292 | 2.4874 | 2.4939 | 3.0566 | 1.7690 | H9 | 2.1515 | 1.0938 | 2.0793 | 2.3292 | 2.4874 | 3.0566 | 2.4939 | 1.7690 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 107.800 | C1 | C2 | H8 | 110.261 | |
C1 | C2 | H9 | 110.261 | C2 | C1 | H5 | 110.370 | |
C2 | C1 | H6 | 110.402 | C2 | C1 | H7 | 110.402 | |
C2 | O3 | H4 | 108.871 | O3 | C2 | H8 | 110.302 | |
O3 | C2 | H9 | 110.302 | H5 | C1 | H6 | 108.611 | |
H5 | C1 | H7 | 108.611 | H6 | C1 | H7 | 108.384 | |
H8 | C2 | H9 | 107.924 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -1.120 | |||
2 | C | 0.020 | |||
3 | O | -0.795 | |||
4 | H | 0.178 | |||
5 | H | 0.233 | |||
6 | H | 0.313 | |||
7 | H | 0.313 | |||
8 | H | 0.429 | |||
9 | H | 0.429 |
x | y | z | Total | |
---|---|---|---|---|
0.160 | 1.589 | 0.000 | 1.597 | |
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> | 54.410 |
---|---|
(<r2>)1/2 | 7.376 |