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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C3H6S3 (Carbonotrithioic acid, dimethyl ester)
1A1 C1
1910171554
InChI=1S/C3H6S3/c1-5-3(4)6-2/h1-2H3 INChIKey=IQWMXKTYXNMSLC-UHFFFAOYSA-N
B97D3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0321 |
0.0000 |
|
0.0000 |
0.0321 |
0.0000 |
| S2 |
0.0000 |
1.6852 |
0.0000 |
|
0.0000 |
1.6852 |
-0.0001 |
| S3 |
1.4397 |
-1.0090 |
0.0000 |
|
1.4397 |
-1.0090 |
0.0001 |
| S4 |
-1.4397 |
-1.0090 |
0.0000 |
|
-1.4397 |
-1.0090 |
0.0001 |
| C5 |
2.7927 |
0.2108 |
-0.0000 |
|
2.7927 |
0.2108 |
-0.0000 |
| C6 |
-2.7927 |
0.2108 |
-0.0000 |
|
-2.7927 |
0.2108 |
-0.0001 |
| H7 |
2.7392 |
0.8397 |
0.8956 |
|
2.7392 |
0.8397 |
0.8955 |
| H8 |
-2.7392 |
0.8396 |
0.8956 |
|
-2.7392 |
0.8397 |
0.8955 |
| H9 |
3.7191 |
-0.3777 |
0.0000 |
|
3.7191 |
-0.3777 |
0.0001 |
| H10 |
2.7392 |
0.8396 |
-0.8957 |
|
2.7393 |
0.8395 |
-0.8957 |
| H11 |
-2.7392 |
0.8396 |
-0.8957 |
|
-2.7392 |
0.8395 |
-0.8958 |
| H12 |
-3.7191 |
-0.3777 |
0.0000 |
|
-3.7191 |
-0.3777 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6531 |
1.7767 |
1.7767 |
2.7985 |
2.7985 |
2.9929 |
2.9929 |
3.7417 |
2.9929 |
2.9929 |
3.7417 |
| S2 |
1.6531 |
| 3.0547 |
3.0547 |
3.1580 |
3.1580 |
3.0034 |
3.0034 |
4.2530 |
3.0035 |
3.0035 |
4.2530 |
| S3 |
1.7767 |
3.0547 |
| 2.8793 |
1.8217 |
4.4047 |
2.4307 |
4.6565 |
2.3653 |
2.4307 |
4.6565 |
5.1973 |
| S4 |
1.7767 |
3.0547 |
2.8793 |
| 4.4047 |
1.8217 |
4.6565 |
2.4307 |
5.1973 |
4.6565 |
2.4307 |
2.3653 |
| C5 |
2.7985 |
3.1580 |
1.8217 |
4.4047 |
| 5.5855 |
1.0956 |
5.6392 |
1.0975 |
1.0956 |
5.6392 |
6.5384 |
| C6 |
2.7985 |
3.1580 |
4.4047 |
1.8217 |
5.5855 |
| 5.6392 |
1.0956 |
6.5384 |
5.6392 |
1.0956 |
1.0975 |
| H7 |
2.9929 |
3.0034 |
2.4307 |
4.6565 |
1.0956 |
5.6392 |
| 5.4785 |
1.8012 |
1.7913 |
5.7639 |
6.6328 |
| H8 |
2.9929 |
3.0034 |
4.6565 |
2.4307 |
5.6392 |
1.0956 |
5.4785 |
| 6.6328 |
5.7639 |
1.7913 |
1.8012 |
| H9 |
3.7417 |
4.2530 |
2.3653 |
5.1973 |
1.0975 |
6.5384 |
1.8012 |
6.6328 |
| 1.8012 |
6.6329 |
7.4383 |
| H10 |
2.9929 |
3.0035 |
2.4307 |
4.6565 |
1.0956 |
5.6392 |
1.7913 |
5.7639 |
1.8012 |
| 5.4785 |
6.6329 |
| H11 |
2.9929 |
3.0035 |
4.6565 |
2.4307 |
5.6392 |
1.0956 |
5.7639 |
1.7913 |
6.6329 |
5.4785 |
| 1.8012 |
| H12 |
3.7417 |
4.2530 |
5.1973 |
2.3653 |
6.5384 |
1.0975 |
6.6328 |
1.8012 |
7.4383 |
6.6329 |
1.8012 |
|
Maximum atom distance is 7.4383Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S3 |
C5 |
104.045 |
|
C1 |
S4 |
C6 |
104.045 |
|
S2 |
C1 |
S3 |
125.927 |
|
S2 |
C1 |
S4 |
125.927 |
|
S3 |
C1 |
S4 |
108.145 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C5 |
H7 |
110.535 |
|
S3 |
C5 |
H9 |
105.938 |
|
S3 |
C5 |
H10 |
110.536 |
|
S4 |
C6 |
H8 |
110.535 |
|
S4 |
C6 |
H11 |
110.536 |
|
S4 |
C6 |
H12 |
105.938 |
|
H7 |
C5 |
H9 |
110.134 |
|
H7 |
C5 |
H10 |
109.518 |
|
H8 |
C6 |
H11 |
109.518 |
|
H8 |
C6 |
H12 |
110.134 |
|
H9 |
C5 |
H10 |
110.133 |
|
H11 |
C6 |
H12 |
110.133 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.