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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 HCONH2CN2H4 (formamide aminomethanimine dimer)
1A C1
1910171554
InChI=1S/C2H7N3O/c1-3-7-5-2-6-8-4-1/h1-5H/b3-1- INChIKey=QJIDZIDMDYHMLH-IWQZZHSRSA-N
PBEPBE_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.4073 |
1.2185 |
0.0177 |
| N2 |
1.4581 |
1.1140 |
0.0144 |
| N3 |
-1.4161 |
1.1841 |
-0.0009 |
| C4 |
2.0421 |
-0.1002 |
-0.0067 |
| O5 |
1.4543 |
-1.1954 |
-0.0280 |
| C6 |
-2.0487 |
0.0469 |
-0.0223 |
| N7 |
-1.4200 |
-1.1486 |
0.0639 |
| H8 |
-0.3811 |
-1.1977 |
0.0367 |
| H9 |
2.0459 |
1.9442 |
0.0366 |
| H10 |
3.1585 |
-0.0580 |
-0.0051 |
| H11 |
-2.0814 |
1.9628 |
-0.0470 |
| H12 |
-3.1502 |
-0.0333 |
-0.0900 |
| H13 |
-1.9483 |
-2.0001 |
-0.0918 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0560 |
1.8238 |
2.1005 |
2.6316 |
2.7214 |
2.9907 |
2.5417 |
1.7922 |
3.0330 |
2.5984 |
3.7728 |
3.9901 |
| N2 |
1.0560 |
| 2.8752 |
1.3475 |
2.3098 |
3.6658 |
3.6613 |
2.9542 |
1.0175 |
2.0652 |
3.6405 |
4.7502 |
4.6166 |
| N3 |
1.8238 |
2.8752 |
| 3.6891 |
3.7286 |
1.3015 |
2.3336 |
2.5973 |
3.5447 |
4.7403 |
1.0253 |
2.1206 |
3.2297 |
| C4 |
2.1005 |
1.3475 |
3.6891 |
|
1.2432 |
4.0935 |
3.6181 |
2.6606 |
2.0449 |
1.1172 |
4.6110 |
5.1934 |
4.4205 |
| O5 |
2.6316 |
2.3098 |
3.7286 |
1.2432 |
| 3.7168 |
2.8762 |
1.8366 |
3.1955 |
2.0490 |
4.7410 |
4.7493 |
3.4971 |
| C6 |
2.7214 |
3.6658 |
1.3015 |
4.0935 |
3.7168 |
|
1.3535 |
2.0817 |
4.5132 |
5.2083 |
1.9164 |
1.1065 |
2.0507 |
| N7 |
2.9907 |
3.6613 |
2.3336 |
3.6181 |
2.8762 |
1.3535 |
|
1.0404 |
4.6453 |
4.7071 |
3.1829 |
2.0642 |
1.0142 |
| H8 |
2.5417 |
2.9542 |
2.5973 |
2.6606 |
1.8366 |
2.0817 |
1.0404 |
| 3.9702 |
3.7188 |
3.5899 |
3.0066 |
1.7654 |
| H9 |
1.7922 |
1.0175 |
3.5447 |
2.0449 |
3.1955 |
4.5132 |
4.6453 |
3.9702 |
| 2.2910 |
4.1282 |
5.5611 |
5.6150 |
| H10 |
3.0330 |
2.0652 |
4.7403 |
1.1172 |
2.0490 |
5.2083 |
4.7071 |
3.7188 |
2.2910 |
| 5.6163 |
6.3093 |
5.4644 |
| H11 |
2.5984 |
3.6405 |
1.0253 |
4.6110 |
4.7410 |
1.9164 |
3.1829 |
3.5899 |
4.1282 |
5.6163 |
| 2.2647 |
3.9655 |
| H12 |
3.7728 |
4.7502 |
2.1206 |
5.1934 |
4.7493 |
1.1065 |
2.0642 |
3.0066 |
5.5611 |
6.3093 |
2.2647 |
| 2.3049 |
| H13 |
3.9901 |
4.6166 |
3.2297 |
4.4205 |
3.4971 |
2.0507 |
1.0142 |
1.7654 |
5.6150 |
5.4644 |
3.9655 |
2.3049 |
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Maximum atom distance is 6.3093Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.