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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0470 |
0.0027 |
|
0.0000 |
-0.0470 |
-0.0027 |
| S2 |
0.0000 |
1.6861 |
0.0001 |
|
0.0000 |
-1.6861 |
-0.0003 |
| S3 |
1.4299 |
-0.9838 |
0.0004 |
|
1.4299 |
0.9838 |
-0.0002 |
| S4 |
-1.4299 |
-0.9838 |
0.0003 |
|
-1.4299 |
0.9838 |
-0.0002 |
| C5 |
2.8233 |
0.1650 |
-0.0015 |
|
2.8233 |
-0.1650 |
0.0015 |
| C6 |
-2.8233 |
0.1650 |
-0.0014 |
|
-2.8233 |
-0.1650 |
0.0014 |
| H7 |
2.8057 |
0.7895 |
0.8900 |
|
2.8057 |
-0.7894 |
-0.8901 |
| H8 |
-2.8057 |
0.7894 |
0.8902 |
|
-2.8057 |
-0.7893 |
-0.8903 |
| H9 |
3.7182 |
-0.4592 |
-0.0031 |
|
3.7182 |
0.4592 |
0.0032 |
| H10 |
2.8029 |
0.7901 |
-0.8926 |
|
2.8029 |
-0.7902 |
0.8925 |
| H11 |
-2.8029 |
0.7901 |
-0.8925 |
|
-2.8029 |
-0.7902 |
0.8923 |
| H12 |
-3.7182 |
-0.4592 |
-0.0031 |
|
-3.7182 |
0.4592 |
0.0031 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6390 |
1.7627 |
1.7627 |
2.8258 |
2.8258 |
3.0349 |
3.0349 |
3.7525 |
3.0347 |
3.0347 |
3.7525 |
| S2 |
1.6390 |
| 3.0286 |
3.0286 |
3.2070 |
3.2070 |
3.0770 |
3.0770 |
4.2927 |
3.0750 |
3.0750 |
4.2927 |
| S3 |
1.7627 |
3.0286 |
| 2.8598 |
1.8059 |
4.4057 |
2.4143 |
4.6772 |
2.3476 |
2.4143 |
4.6755 |
5.1748 |
| S4 |
1.7627 |
3.0286 |
2.8598 |
| 4.4057 |
1.8059 |
4.6772 |
2.4143 |
5.1748 |
4.6755 |
2.4143 |
2.3476 |
| C5 |
2.8258 |
3.2070 |
1.8059 |
4.4057 |
| 5.6467 |
1.0886 |
5.7333 |
1.0911 |
1.0886 |
5.7305 |
6.5713 |
| C6 |
2.8258 |
3.2070 |
4.4057 |
1.8059 |
5.6467 |
| 5.7333 |
1.0886 |
6.5713 |
5.7305 |
1.0886 |
1.0911 |
| H7 |
3.0349 |
3.0770 |
2.4143 |
4.6772 |
1.0886 |
5.7333 |
| 5.6114 |
1.7860 |
1.7826 |
5.8851 |
6.7021 |
| H8 |
3.0349 |
3.0770 |
4.6772 |
2.4143 |
5.7333 |
1.0886 |
5.6114 |
| 6.7021 |
5.8851 |
1.7826 |
1.7860 |
| H9 |
3.7525 |
4.2927 |
2.3476 |
5.1748 |
1.0911 |
6.5713 |
1.7860 |
6.7021 |
| 1.7860 |
6.6990 |
7.4364 |
| H10 |
3.0347 |
3.0750 |
2.4143 |
4.6755 |
1.0886 |
5.7305 |
1.7826 |
5.8851 |
1.7860 |
| 5.6058 |
6.6990 |
| H11 |
3.0347 |
3.0750 |
4.6755 |
2.4143 |
5.7305 |
1.0886 |
5.8851 |
1.7826 |
6.6990 |
5.6058 |
| 1.7860 |
| H12 |
3.7525 |
4.2927 |
5.1748 |
2.3476 |
6.5713 |
1.0911 |
6.7021 |
1.7860 |
7.4364 |
6.6990 |
1.7860 |
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Maximum atom distance is 7.4364Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S3 |
C5 |
104.710 |
|
C1 |
S4 |
C6 |
104.710 |
|
S2 |
C1 |
S3 |
125.787 |
|
S2 |
C1 |
S4 |
125.787 |
|
S3 |
C1 |
S4 |
108.426 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C5 |
H7 |
110.583 |
|
S3 |
C5 |
H9 |
105.598 |
|
S3 |
C5 |
H10 |
110.583 |
|
S4 |
C6 |
H8 |
110.583 |
|
S4 |
C6 |
H11 |
110.583 |
|
S4 |
C6 |
H12 |
105.598 |
|
H7 |
C5 |
H9 |
110.041 |
|
H7 |
C5 |
H10 |
109.918 |
|
H8 |
C6 |
H11 |
109.918 |
|
H8 |
C6 |
H12 |
110.041 |
|
H9 |
C5 |
H10 |
110.041 |
|
H11 |
C6 |
H12 |
110.041 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.