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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
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0000 |
0.0445 |
-0.0000 |
|
-0.0000 |
-0.0445 |
0.0000 |
| S2 |
-0.0000 |
1.6916 |
-0.0000 |
|
-0.0000 |
-1.6916 |
0.0000 |
| S3 |
1.4652 |
-1.0435 |
-0.0000 |
|
1.4652 |
1.0435 |
0.0002 |
| S4 |
-1.4652 |
-1.0435 |
-0.0000 |
|
-1.4652 |
1.0435 |
-0.0001 |
| C5 |
2.7845 |
0.2468 |
0.0001 |
|
2.7845 |
-0.2468 |
0.0002 |
| C6 |
-2.7845 |
0.2468 |
0.0001 |
|
-2.7845 |
-0.2468 |
-0.0003 |
| H7 |
3.4219 |
0.1594 |
0.9028 |
|
3.4220 |
-0.1594 |
-0.9025 |
| H8 |
-3.4219 |
0.1594 |
0.9027 |
|
-3.4219 |
-0.1594 |
-0.9030 |
| H9 |
3.4222 |
0.1592 |
-0.9023 |
|
3.4221 |
-0.1592 |
0.9026 |
| H10 |
2.2494 |
1.2301 |
-0.0001 |
|
2.2494 |
-1.2301 |
0.0003 |
| H11 |
-2.2493 |
1.2301 |
-0.0001 |
|
-2.2493 |
-1.2301 |
-0.0001 |
| H12 |
-3.4222 |
0.1592 |
-0.9024 |
|
-3.4222 |
-0.1592 |
0.9021 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6472 |
1.8250 |
1.8250 |
2.7918 |
2.7918 |
3.5408 |
3.5409 |
3.5410 |
2.5427 |
2.5427 |
3.5410 |
| S2 |
1.6472 |
| 3.1029 |
3.1029 |
3.1371 |
3.1370 |
3.8564 |
3.8565 |
3.8567 |
2.2962 |
2.2962 |
3.8566 |
| S3 |
1.8250 |
3.1029 |
| 2.9304 |
1.8453 |
4.4412 |
2.4679 |
5.1133 |
2.4679 |
2.4050 |
4.3551 |
5.1134 |
| S4 |
1.8250 |
3.1029 |
2.9304 |
| 4.4412 |
1.8453 |
5.1133 |
2.4679 |
5.1135 |
4.3551 |
2.4050 |
2.4679 |
| C5 |
2.7918 |
3.1371 |
1.8453 |
4.4412 |
| 5.5690 |
1.1085 |
6.2723 |
1.1085 |
1.1195 |
5.1290 |
6.2725 |
| C6 |
2.7918 |
3.1370 |
4.4412 |
1.8453 |
5.5690 |
| 6.2723 |
1.1085 |
6.2726 |
5.1290 |
1.1195 |
1.1085 |
| H7 |
3.5408 |
3.8564 |
2.4679 |
5.1133 |
1.1085 |
6.2723 |
| 6.8438 |
1.8051 |
1.8266 |
5.8416 |
7.0781 |
| H8 |
3.5409 |
3.8565 |
5.1133 |
2.4679 |
6.2723 |
1.1085 |
6.8438 |
| 7.0782 |
5.8417 |
1.8266 |
1.8051 |
| H9 |
3.5410 |
3.8567 |
2.4679 |
5.1135 |
1.1085 |
6.2726 |
1.8051 |
7.0782 |
| 1.8266 |
5.8419 |
6.8444 |
| H10 |
2.5427 |
2.2962 |
2.4050 |
4.3551 |
1.1195 |
5.1290 |
1.8266 |
5.8417 |
1.8266 |
| 4.4987 |
5.8418 |
| H11 |
2.5427 |
2.2962 |
4.3551 |
2.4050 |
5.1290 |
1.1195 |
5.8416 |
1.8266 |
5.8419 |
4.4987 |
| 1.8266 |
| H12 |
3.5410 |
3.8566 |
5.1134 |
2.4679 |
6.2725 |
1.1085 |
7.0781 |
1.8051 |
6.8444 |
5.8418 |
1.8266 |
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Maximum atom distance is 7.0782Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S3 |
C5 |
99.043 |
|
C1 |
S4 |
C6 |
99.042 |
|
S2 |
C1 |
S3 |
126.595 |
|
S2 |
C1 |
S4 |
126.595 |
|
S3 |
C1 |
S4 |
106.810 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C5 |
H7 |
110.858 |
|
S3 |
C5 |
H9 |
110.857 |
|
S3 |
C5 |
H10 |
105.808 |
|
S4 |
C6 |
H8 |
110.858 |
|
S4 |
C6 |
H11 |
105.807 |
|
S4 |
C6 |
H12 |
110.857 |
|
H7 |
C5 |
H9 |
109.021 |
|
H7 |
C5 |
H10 |
110.134 |
|
H8 |
C6 |
H11 |
110.134 |
|
H8 |
C6 |
H12 |
109.021 |
|
H9 |
C5 |
H10 |
110.135 |
|
H11 |
C6 |
H12 |
110.135 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.