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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
PBEPBE/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0318 |
-0.0000 |
|
-0.0000 |
-0.0318 |
0.0000 |
| S2 |
0.0000 |
1.6813 |
-0.0001 |
|
0.0000 |
-1.6813 |
0.0000 |
| S3 |
1.4283 |
-1.0035 |
-0.0001 |
|
1.4283 |
1.0035 |
0.0002 |
| S4 |
-1.4283 |
-1.0035 |
0.0001 |
|
-1.4283 |
1.0035 |
-0.0002 |
| C5 |
2.7758 |
0.2052 |
-0.0002 |
|
2.7758 |
-0.2052 |
0.0005 |
| C6 |
-2.7758 |
0.2052 |
0.0004 |
|
-2.7758 |
-0.2052 |
-0.0006 |
| H7 |
2.7225 |
0.8350 |
0.8983 |
|
2.7226 |
-0.8349 |
-0.8981 |
| H8 |
-2.7223 |
0.8349 |
0.8990 |
|
-2.7222 |
-0.8348 |
-0.8993 |
| H9 |
3.7001 |
-0.3914 |
-0.0003 |
|
3.7001 |
0.3914 |
0.0007 |
| H10 |
2.7223 |
0.8349 |
-0.8988 |
|
2.7222 |
-0.8349 |
0.8991 |
| H11 |
-2.7225 |
0.8350 |
-0.8982 |
|
-2.7226 |
-0.8350 |
0.8979 |
| H12 |
-3.7001 |
-0.3914 |
0.0004 |
|
-3.7001 |
0.3914 |
-0.0008 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6496 |
1.7640 |
1.7640 |
2.7812 |
2.7812 |
2.9773 |
2.9773 |
3.7243 |
2.9772 |
2.9773 |
3.7243 |
| S2 |
1.6496 |
| 3.0411 |
3.0411 |
3.1439 |
3.1439 |
2.9892 |
2.9893 |
4.2412 |
2.9892 |
2.9892 |
4.2412 |
| S3 |
1.7640 |
3.0411 |
| 2.8565 |
1.8102 |
4.3744 |
2.4212 |
4.6276 |
2.3529 |
2.4212 |
4.6277 |
5.1648 |
| S4 |
1.7640 |
3.0411 |
2.8565 |
| 4.3744 |
1.8102 |
4.6277 |
2.4212 |
5.1648 |
4.6276 |
2.4212 |
2.3529 |
| C5 |
2.7812 |
3.1439 |
1.8102 |
4.3744 |
| 5.5516 |
1.0986 |
5.6066 |
1.1002 |
1.0986 |
5.6067 |
6.5034 |
| C6 |
2.7812 |
3.1439 |
4.3744 |
1.8102 |
5.5516 |
| 5.6066 |
1.0986 |
6.5034 |
5.6067 |
1.0986 |
1.1002 |
| H7 |
2.9773 |
2.9892 |
2.4212 |
4.6277 |
1.0986 |
5.6066 |
| 5.4448 |
1.8076 |
1.7972 |
5.7338 |
6.6000 |
| H8 |
2.9773 |
2.9893 |
4.6276 |
2.4212 |
5.6066 |
1.0986 |
5.4448 |
| 6.6000 |
5.7338 |
1.7972 |
1.8076 |
| H9 |
3.7243 |
4.2412 |
2.3529 |
5.1648 |
1.1002 |
6.5034 |
1.8076 |
6.6000 |
| 1.8076 |
6.6001 |
7.4003 |
| H10 |
2.9772 |
2.9892 |
2.4212 |
4.6276 |
1.0986 |
5.6067 |
1.7972 |
5.7338 |
1.8076 |
| 5.4449 |
6.6001 |
| H11 |
2.9773 |
2.9892 |
4.6277 |
2.4212 |
5.6067 |
1.0986 |
5.7338 |
1.7972 |
6.6001 |
5.4449 |
| 1.8076 |
| H12 |
3.7243 |
4.2412 |
5.1648 |
2.3529 |
6.5034 |
1.1002 |
6.6000 |
1.8076 |
7.4003 |
6.6001 |
1.8076 |
|
Maximum atom distance is 7.4003Å
between atoms H9 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S3 |
C5 |
102.173 |
|
C1 |
S4 |
C6 |
102.173 |
|
S2 |
C1 |
S3 |
125.936 |
|
S2 |
C1 |
S4 |
125.936 |
|
S3 |
C1 |
S4 |
108.128 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C5 |
H7 |
110.278 |
|
S3 |
C5 |
H9 |
105.267 |
|
S3 |
C5 |
H10 |
110.278 |
|
S4 |
C6 |
H8 |
110.278 |
|
S4 |
C6 |
H11 |
110.278 |
|
S4 |
C6 |
H12 |
105.267 |
|
H7 |
C5 |
H9 |
110.591 |
|
H7 |
C5 |
H10 |
109.762 |
|
H8 |
C6 |
H11 |
109.762 |
|
H8 |
C6 |
H12 |
110.591 |
|
H9 |
C5 |
H10 |
110.591 |
|
H11 |
C6 |
H12 |
110.591 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.