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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
B2PLYP/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0245 |
0.0365 |
0.0014 |
|
-0.0245 |
0.0365 |
0.0014 |
| S2 |
0.0015 |
1.7119 |
0.0015 |
|
0.0015 |
1.7119 |
0.0015 |
| S3 |
-1.4133 |
-1.0006 |
0.0025 |
|
-1.4133 |
-1.0006 |
0.0025 |
| S4 |
1.4511 |
-0.9977 |
-0.0019 |
|
1.4511 |
-0.9977 |
-0.0018 |
| C5 |
-2.8566 |
0.1712 |
-0.0031 |
|
-2.8566 |
0.1712 |
-0.0031 |
| C6 |
2.8024 |
0.1724 |
-0.0049 |
|
2.8024 |
0.1724 |
-0.0049 |
| H7 |
-2.4833 |
1.1561 |
-0.0284 |
|
-2.4833 |
1.1561 |
-0.0285 |
| H8 |
2.4104 |
1.1861 |
-0.0351 |
|
2.4104 |
1.1861 |
-0.0351 |
| H9 |
-3.4373 |
-0.0569 |
-0.8761 |
|
-3.4372 |
-0.0569 |
-0.8761 |
| H10 |
-3.4176 |
-0.0431 |
0.8873 |
|
-3.4176 |
-0.0430 |
0.8873 |
| H11 |
3.3682 |
0.0513 |
0.9021 |
|
3.3681 |
0.0514 |
0.9021 |
| H12 |
3.4020 |
0.0090 |
-0.8444 |
|
3.4020 |
0.0090 |
-0.8444 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
S4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6755 |
1.7333 |
1.8020 |
2.8353 |
2.8302 |
2.7018 |
2.6929 |
3.5250 |
3.5078 |
3.5102 |
3.5294 |
| S2 |
1.6755 |
| 3.0593 |
3.0729 |
3.2469 |
3.1961 |
2.5464 |
2.4659 |
3.9654 |
3.9440 |
3.8604 |
3.8959 |
| S3 |
1.7333 |
3.0593 |
| 2.8644 |
1.8591 |
4.3759 |
2.4078 |
4.4050 |
2.3998 |
2.3911 |
4.9778 |
4.9923 |
| S4 |
1.8020 |
3.0729 |
2.8644 |
| 4.4635 |
1.7875 |
4.4854 |
2.3854 |
5.0542 |
5.0405 |
2.3649 |
2.3514 |
| C5 |
2.8353 |
3.2469 |
1.8591 |
4.4635 |
| 5.6590 |
1.0536 |
5.3640 |
1.0730 |
1.0740 |
6.2913 |
6.3169 |
| C6 |
2.8302 |
3.1961 |
4.3759 |
1.7875 |
5.6590 |
| 5.3765 |
1.0873 |
6.3044 |
6.2874 |
1.0758 |
1.0445 |
| H7 |
2.7018 |
2.5464 |
2.4078 |
4.4854 |
1.0536 |
5.3765 |
| 4.8938 |
1.7607 |
1.7747 |
6.0271 |
6.0513 |
| H8 |
2.6929 |
2.4659 |
4.4050 |
2.3854 |
5.3640 |
1.0873 |
4.8938 |
| 6.0372 |
6.0273 |
1.7559 |
1.7389 |
| H9 |
3.5250 |
3.9654 |
2.3998 |
5.0542 |
1.0730 |
6.3044 |
1.7607 |
6.0372 |
| 1.7636 |
7.0347 |
6.8396 |
| H10 |
3.5078 |
3.9440 |
2.3911 |
5.0405 |
1.0740 |
6.2874 |
1.7747 |
6.0273 |
1.7636 |
| 6.7865 |
7.0362 |
| H11 |
3.5102 |
3.8604 |
4.9778 |
2.3649 |
6.2913 |
1.0758 |
6.0271 |
1.7559 |
7.0347 |
6.7865 |
| 1.7474 |
| H12 |
3.5294 |
3.8959 |
4.9923 |
2.3514 |
6.3169 |
1.0445 |
6.0513 |
1.7389 |
6.8396 |
7.0362 |
1.7474 |
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Maximum atom distance is 7.0362Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
S3 |
C5 |
104.173 |
|
C1 |
S4 |
C6 |
104.087 |
|
S2 |
C1 |
S3 |
127.644 |
|
S2 |
C1 |
S4 |
124.134 |
|
S3 |
C1 |
S4 |
108.222 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
S3 |
C5 |
H7 |
108.316 |
|
S3 |
C5 |
H9 |
106.773 |
|
S3 |
C5 |
H10 |
106.102 |
|
S4 |
C6 |
H8 |
109.742 |
|
S4 |
C6 |
H11 |
108.810 |
|
S4 |
C6 |
H12 |
109.445 |
|
H7 |
C5 |
H9 |
111.768 |
|
H7 |
C5 |
H10 |
113.048 |
|
H8 |
C6 |
H11 |
108.535 |
|
H8 |
C6 |
H12 |
109.301 |
|
H9 |
C5 |
H10 |
110.452 |
|
H11 |
C6 |
H12 |
110.990 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.