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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 CH3SSH (Hydrogen methyl disulfide)
1A C1
1910171554
InChI=1S/CH4S2/c1-3-2/h2H,1H3 INChIKey=KFLNNVFDKSNGBW-UHFFFAOYSA-N
B3LYP/cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.6649 |
0.6978 |
-0.0051 |
|
1.6937 |
0.6235 |
0.0419 |
S2 |
-0.4911 |
-0.7124 |
0.0143 |
|
0.4591 |
-0.7335 |
0.0045 |
S3 |
1.3762 |
0.2443 |
-0.0885 |
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-1.3624 |
0.3070 |
-0.1061 |
H4 |
1.5796 |
0.4351 |
1.2475 |
|
-1.5819 |
0.4731 |
1.2306 |
H5 |
-1.5194 |
1.3145 |
-0.9028 |
|
1.5919 |
1.2683 |
-0.8419 |
H6 |
-2.6685 |
0.2429 |
-0.0305 |
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2.6766 |
0.1255 |
0.0223 |
H7 |
-1.5644 |
1.3092 |
0.9031 |
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1.6031 |
1.2158 |
0.9637 |
Atom - Atom Distances (Å)
|
C1 |
S2 |
S3 |
H4 |
H5 |
H6 |
H7 |
C1 |
| 1.8349 |
3.0759 |
3.4878 |
1.0988 |
1.1021 |
1.0994 |
S2 |
1.8349 |
| 2.1007 |
2.6692 |
2.4509 |
2.3782 |
2.4553 |
S3 |
3.0759 |
2.1007 |
| 1.3647 |
3.1927 |
4.0451 |
3.2809 |
H4 |
3.4878 |
2.6692 |
1.3647 |
| 3.8730 |
4.4402 |
3.2813 |
H5 |
1.0988 |
2.4509 |
3.1927 |
3.8730 |
| 1.7971 |
1.8064 |
H6 |
1.1021 |
2.3782 |
4.0451 |
4.4402 |
1.7971 |
| 1.7965 |
H7 |
1.0994 |
2.4553 |
3.2809 |
3.2813 |
1.8064 |
1.7965 |
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Maximum atom distance is 4.4402Å
between atoms H4 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
S2 |
S3 |
102.600 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
C1 |
H5 |
110.809 |
|
S2 |
C1 |
H6 |
105.400 |
S2 |
C1 |
H7 |
111.107 |
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S2 |
S3 |
H4 |
98.521 |
H5 |
C1 |
H6 |
109.481 |
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H5 |
C1 |
H7 |
110.527 |
H6 |
C1 |
H7 |
109.377 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.