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 | -553.252606 |
Energy at 298.15K | |
HF Energy | -553.252606 |
Nuclear repulsion energy | 184.717328 |
A | B | C |
---|---|---|
0.23495 | 0.23021 | 0.14063 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.255 | 0.424 | 0.000 |
O2 | -1.083 | 1.063 | 0.000 |
C3 | 0.255 | -0.777 | 1.348 |
C4 | 0.255 | -0.777 | -1.348 |
H5 | 1.172 | -1.364 | 1.318 |
H6 | 1.172 | -1.364 | -1.318 |
H7 | 0.208 | -0.210 | 2.274 |
H8 | 0.208 | -0.210 | -2.274 |
H9 | -0.623 | -1.412 | 1.255 |
H10 | -0.623 | -1.412 | -1.255 |
S1 | O2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.4836 | 1.8047 | 1.8047 | 2.4028 | 2.4028 | 2.3610 | 2.3610 | 2.3913 | 2.3913 | O2 | 1.4836 | 2.6445 | 2.6445 | 3.5657 | 3.5657 | 2.9084 | 2.9084 | 2.8134 | 2.8134 | C3 | 1.8047 | 2.6445 | 2.6951 | 1.0888 | 2.8794 | 1.0870 | 3.6657 | 1.0887 | 2.8192 | C4 | 1.8047 | 2.6445 | 2.6951 | 2.8794 | 1.0888 | 3.6657 | 1.0870 | 2.8192 | 1.0887 | H5 | 2.4028 | 3.5657 | 1.0888 | 2.8794 | 2.6366 | 1.7815 | 3.8941 | 1.7969 | 3.1376 | H6 | 2.4028 | 3.5657 | 2.8794 | 1.0888 | 2.6366 | 3.8941 | 1.7815 | 3.1376 | 1.7969 | H7 | 2.3610 | 2.9084 | 1.0870 | 3.6657 | 1.7815 | 3.8941 | 4.5477 | 1.7821 | 3.8193 | H8 | 2.3610 | 2.9084 | 3.6657 | 1.0870 | 3.8941 | 1.7815 | 4.5477 | 3.8193 | 1.7821 | H9 | 2.3913 | 2.8134 | 1.0887 | 2.8192 | 1.7969 | 3.1376 | 1.7821 | 3.8193 | 2.5092 | H10 | 2.3913 | 2.8134 | 2.8192 | 1.0887 | 3.1376 | 1.7969 | 3.8193 | 1.7821 | 2.5092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | H5 | 109.801 | S1 | C3 | H7 | 106.830 | |
S1 | C3 | H9 | 108.951 | S1 | C4 | H6 | 109.801 | |
S1 | C4 | H8 | 106.830 | S1 | C4 | H10 | 108.951 | |
O2 | S1 | C3 | 106.663 | O2 | S1 | C4 | 106.663 | |
C3 | S1 | C4 | 96.606 | H5 | C3 | H7 | 109.936 | |
H5 | C3 | H9 | 111.226 | H6 | C4 | H8 | 109.936 | |
H6 | C4 | H10 | 111.226 | H7 | C3 | H9 | 109.991 | |
H8 | C4 | H10 | 109.991 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | 1.287 | |||
2 | O | -1.194 | |||
3 | C | -0.486 | |||
4 | C | -0.486 | |||
5 | H | 0.121 | |||
6 | H | 0.121 | |||
7 | H | 0.205 | |||
8 | H | 0.205 | |||
9 | H | 0.114 | |||
10 | H | 0.114 |
x | y | z | Total | |
---|---|---|---|---|
2.515 | -3.254 | 0.000 | 4.113 | |
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> | 100.869 |
---|---|
(<r2>)1/2 | 10.043 |