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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
HF/CEP-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
-0.0431 |
-0.0001 |
|
0.0000 |
0.0431 |
0.0001 |
| S2 |
0.0000 |
1.6480 |
-0.0001 |
|
0.0000 |
-1.6480 |
-0.0001 |
| S3 |
1.4757 |
-1.0829 |
0.0002 |
|
1.4757 |
1.0829 |
0.0000 |
| S4 |
-1.4758 |
-1.0829 |
-0.0003 |
|
-1.4758 |
1.0829 |
0.0003 |
| C5 |
2.8889 |
0.1464 |
0.0000 |
|
2.8889 |
-0.1464 |
0.0003 |
| C6 |
-2.8889 |
0.1464 |
0.0002 |
|
-2.8889 |
-0.1464 |
-0.0005 |
| H7 |
2.8426 |
0.7609 |
0.8892 |
|
2.8427 |
-0.7608 |
-0.8890 |
| H8 |
-2.8419 |
0.7611 |
0.8892 |
|
-2.8418 |
-0.7610 |
-0.8896 |
| H9 |
3.7822 |
-0.4687 |
-0.0006 |
|
3.7822 |
0.4687 |
0.0011 |
| H10 |
2.8417 |
0.7616 |
-0.8886 |
|
2.8416 |
-0.7616 |
0.8889 |
| H11 |
-2.8423 |
0.7614 |
-0.8886 |
|
-2.8424 |
-0.7615 |
0.8882 |
| H12 |
-3.7822 |
-0.4686 |
0.0003 |
|
-3.7822 |
0.4686 |
-0.0007 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6911 |
1.8053 |
1.8054 |
2.8951 |
2.8951 |
3.0850 |
3.0845 |
3.8060 |
3.0842 |
3.0847 |
3.8061 |
| S2 |
1.6911 |
| 3.1041 |
3.1042 |
3.2558 |
3.2559 |
3.1077 |
3.1071 |
4.3342 |
3.1065 |
3.1072 |
4.3342 |
| S3 |
1.8053 |
3.1041 |
| 2.9516 |
1.8731 |
4.5344 |
2.4614 |
4.7784 |
2.3868 |
2.4613 |
4.7788 |
5.2937 |
| S4 |
1.8054 |
3.1042 |
2.9516 |
| 4.5346 |
1.8730 |
4.7791 |
2.4613 |
5.2938 |
4.7783 |
2.4613 |
2.3868 |
| C5 |
2.8951 |
3.2558 |
1.8731 |
4.5346 |
| 5.7778 |
1.0818 |
5.8319 |
1.0845 |
1.0818 |
5.8322 |
6.6994 |
| C6 |
2.8951 |
3.2559 |
4.5344 |
1.8730 |
5.7778 |
| 5.8325 |
1.0818 |
6.6994 |
5.8317 |
1.0819 |
1.0845 |
| H7 |
3.0850 |
3.1077 |
2.4614 |
4.7791 |
1.0818 |
5.8325 |
| 5.6845 |
1.7851 |
1.7778 |
5.9564 |
6.7963 |
| H8 |
3.0845 |
3.1071 |
4.7784 |
2.4613 |
5.8319 |
1.0818 |
5.6845 |
| 6.7958 |
5.9552 |
1.7778 |
1.7851 |
| H9 |
3.8060 |
4.3342 |
2.3868 |
5.2938 |
1.0845 |
6.6994 |
1.7851 |
6.7958 |
| 1.7851 |
6.7960 |
7.5644 |
| H10 |
3.0842 |
3.1065 |
2.4613 |
4.7783 |
1.0818 |
5.8317 |
1.7778 |
5.9552 |
1.7851 |
| 5.6840 |
6.7956 |
| H11 |
3.0847 |
3.1072 |
4.7788 |
2.4613 |
5.8322 |
1.0819 |
5.9564 |
1.7778 |
6.7960 |
5.6840 |
| 1.7851 |
| H12 |
3.8061 |
4.3342 |
5.2937 |
2.3868 |
6.6994 |
1.0845 |
6.7963 |
1.7851 |
7.5644 |
6.7956 |
1.7851 |
|
Maximum atom distance is 7.5644Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S3 |
C5 |
103.810 |
|
C1 |
S4 |
C6 |
103.810 |
|
S2 |
C1 |
S3 |
125.170 |
|
S2 |
C1 |
S4 |
125.169 |
|
S3 |
C1 |
S4 |
109.662 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C5 |
H7 |
109.902 |
|
S3 |
C5 |
H9 |
104.430 |
|
S3 |
C5 |
H10 |
109.899 |
|
S4 |
C6 |
H8 |
109.901 |
|
S4 |
C6 |
H11 |
109.903 |
|
S4 |
C6 |
H12 |
104.432 |
|
H7 |
C5 |
H9 |
110.974 |
|
H7 |
C5 |
H10 |
110.504 |
|
H8 |
C6 |
H11 |
110.502 |
|
H8 |
C6 |
H12 |
110.971 |
|
H9 |
C5 |
H10 |
110.971 |
|
H11 |
C6 |
H12 |
110.971 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.