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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 CH5N3 (Guanidine)
1A C1
1910171554
InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4) INChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N
HF/CEP-121G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.0172 |
0.1196 |
0.0004 |
|
0.0292 |
0.1173 |
-0.0000 |
| N2 |
-0.2236 |
1.3926 |
0.0112 |
|
0.3187 |
1.3740 |
0.0064 |
| N3 |
-0.9859 |
-0.8841 |
0.0218 |
|
-1.2470 |
-0.4463 |
0.0129 |
| N4 |
1.2826 |
-0.3690 |
-0.0397 |
|
1.0486 |
-0.8261 |
-0.0255 |
| H5 |
-1.1899 |
1.6699 |
-0.0530 |
|
-0.4707 |
1.9952 |
-0.0686 |
| H6 |
-1.9438 |
-0.6388 |
0.1030 |
|
-2.0420 |
0.1429 |
0.0835 |
| H7 |
-0.7691 |
-1.7944 |
-0.3095 |
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-1.3868 |
-1.3730 |
-0.3145 |
| H8 |
1.9992 |
0.3183 |
-0.0624 |
|
1.9718 |
-0.4604 |
-0.0417 |
| H9 |
1.4954 |
-1.2497 |
0.3668 |
|
0.9095 |
-1.7197 |
0.3848 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| C1 |
|
1.2897 |
1.3952 |
1.3892 |
1.9445 |
2.0730 |
2.0796 |
2.0271 |
2.0730 |
| N2 |
1.2897 |
| 2.4011 |
2.3182 |
1.0073 |
2.6635 |
3.2493 |
2.4699 |
3.1723 |
| N3 |
1.3952 |
2.4011 |
| 2.3271 |
2.5632 |
0.9921 |
0.9927 |
3.2193 |
2.5318 |
| N4 |
1.3892 |
2.3182 |
2.3271 |
| 3.2047 |
3.2408 |
2.5127 |
0.9931 |
0.9931 |
| H5 |
1.9445 |
1.0073 |
2.5632 |
3.2047 |
| 2.4336 |
3.4992 |
3.4636 |
3.9888 |
| H6 |
2.0730 |
2.6635 |
0.9921 |
3.2408 |
2.4336 |
| 1.6987 |
4.0608 |
3.5030 |
| H7 |
2.0796 |
3.2493 |
0.9927 |
2.5127 |
3.4992 |
1.6987 |
| 3.4911 |
2.4253 |
| H8 |
2.0271 |
2.4699 |
3.2193 |
0.9931 |
3.4636 |
4.0608 |
3.4911 |
| 1.7019 |
| H9 |
2.0730 |
3.1723 |
2.5318 |
0.9931 |
3.9888 |
3.5030 |
2.4253 |
1.7019 |
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Maximum atom distance is 4.0608Å
between atoms H6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
N3 |
126.795 |
|
N2 |
C1 |
N4 |
119.809 |
|
N3 |
C1 |
N4 |
113.395 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
H5 |
115.126 |
|
C1 |
N3 |
H6 |
119.583 |
|
C1 |
N3 |
H7 |
120.194 |
|
C1 |
N4 |
H8 |
115.622 |
|
C1 |
N4 |
H9 |
120.043 |
|
H6 |
N3 |
H7 |
117.714 |
|
H8 |
N4 |
H9 |
117.928 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.