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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 CH6N4S (Carbonothioic dihydrazide)
1A CS
1910171554
InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6) INChIKey=LJTFFORYSFGNCT-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 |
-0.0147 |
-0.2101 |
-0.0347 |
|
0.0095 |
0.2104 |
-0.0347 |
| S2 |
-1.2401 |
-1.3507 |
0.0293 |
|
-1.0770 |
1.4841 |
0.0288 |
| N3 |
-0.1447 |
1.1405 |
-0.0232 |
|
-0.2746 |
-1.1163 |
-0.0231 |
| N4 |
-1.3895 |
1.7654 |
0.0128 |
|
-1.5829 |
-1.5944 |
0.0125 |
| N5 |
1.2994 |
-0.6298 |
-0.1375 |
|
1.3631 |
0.4765 |
-0.1371 |
| N6 |
2.3569 |
0.2760 |
0.0668 |
|
2.3096 |
-0.5446 |
0.0675 |
| H7 |
2.8026 |
0.1127 |
0.9754 |
|
2.7709 |
-0.4334 |
0.9763 |
| H8 |
3.0658 |
0.1297 |
-0.6545 |
|
3.0309 |
-0.4807 |
-0.6535 |
| H9 |
-1.4316 |
2.3876 |
0.8221 |
|
-1.6964 |
-2.2075 |
0.8218 |
| H10 |
-1.5098 |
2.3331 |
-0.8287 |
|
-1.7673 |
-2.1446 |
-0.8290 |
| H11 |
0.7287 |
1.6672 |
-0.0561 |
|
0.5326 |
-1.7398 |
-0.0558 |
| H12 |
1.4197 |
-1.6236 |
0.0486 |
|
1.5966 |
1.4500 |
0.0489 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
N3 |
N4 |
N5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 1.6753 |
1.3568 |
2.4072 |
1.3833 |
2.4230 |
3.0103 |
3.1606 |
3.0805 |
3.0551 |
2.0193 |
2.0155 |
| S2 |
1.6753 |
| 2.7219 |
3.1197 |
2.6451 |
3.9479 |
4.4023 |
4.6044 |
3.8263 |
3.7920 |
3.6044 |
2.6738 |
| N3 |
1.3568 |
2.7219 |
|
1.3933 |
2.2874 |
2.6483 |
3.2772 |
3.4245 |
1.9814 |
1.9836 |
1.0205 |
3.1768 |
| N4 |
2.4072 |
3.1197 |
1.3933 |
| 3.6041 |
4.0320 |
4.6078 |
4.7927 |
1.0217 |
1.0222 |
2.1216 |
4.4020 |
| N5 |
1.3833 |
2.6451 |
2.2874 |
3.6041 |
|
1.4073 |
2.0124 |
1.9911 |
4.1814 |
4.1410 |
2.3683 |
1.0182 |
| N6 |
2.4230 |
3.9479 |
2.6483 |
4.0320 |
1.4073 |
|
1.0251 |
1.0219 |
4.4025 |
4.4704 |
2.1452 |
2.1182 |
| H7 |
3.0103 |
4.4023 |
3.2772 |
4.6078 |
2.0124 |
1.0251 |
| 1.6511 |
4.8091 |
5.1751 |
2.7896 |
2.4054 |
| H8 |
3.1606 |
4.6044 |
3.4245 |
4.7927 |
1.9911 |
1.0219 |
1.6511 |
| 5.2446 |
5.0815 |
2.8608 |
2.5056 |
| H9 |
3.0805 |
3.8263 |
1.9814 |
1.0217 |
4.1814 |
4.4025 |
4.8091 |
5.2446 |
| 1.6535 |
2.4408 |
4.9818 |
| H10 |
3.0551 |
3.7920 |
1.9836 |
1.0222 |
4.1410 |
4.4704 |
5.1751 |
5.0815 |
1.6535 |
| 2.4599 |
5.0007 |
| H11 |
2.0193 |
3.6044 |
1.0205 |
2.1216 |
2.3683 |
2.1452 |
2.7896 |
2.8608 |
2.4408 |
2.4599 |
| 3.3642 |
| H12 |
2.0155 |
2.6738 |
3.1768 |
4.4020 |
1.0182 |
2.1182 |
2.4054 |
2.5056 |
4.9818 |
5.0007 |
3.3642 |
|
Maximum atom distance is 5.2446Å
between atoms H8 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
N4 |
122.158 |
|
C1 |
N5 |
N6 |
120.516 |
|
S2 |
C1 |
N3 |
127.394 |
|
S2 |
C1 |
N5 |
119.412 |
|
N3 |
C1 |
N5 |
113.182 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N3 |
H11 |
115.565 |
|
C1 |
N5 |
H12 |
113.255 |
|
N3 |
N4 |
H9 |
109.297 |
|
N3 |
N4 |
H10 |
109.451 |
|
N4 |
N3 |
H11 |
122.271 |
|
N5 |
N6 |
H7 |
110.663 |
|
N5 |
N6 |
H8 |
109.071 |
|
N6 |
N5 |
H12 |
120.855 |
|
H7 |
N6 |
H8 |
107.529 |
|
H9 |
N4 |
H10 |
108.002 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.