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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
MP2_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.5610 |
1.2177 |
0.0327 |
| N2 |
1.5808 |
1.1011 |
0.0381 |
| N3 |
-1.4837 |
1.1888 |
-0.0200 |
| C4 |
2.1279 |
-0.1315 |
-0.0100 |
| O5 |
1.5052 |
-1.1937 |
-0.0606 |
| C6 |
-2.1330 |
0.0726 |
-0.0312 |
| N7 |
-1.5337 |
-1.1373 |
0.1064 |
| H8 |
-0.5164 |
-1.2007 |
0.0648 |
| H9 |
2.1718 |
1.9184 |
0.0829 |
| H10 |
3.2346 |
-0.1148 |
0.0003 |
| H11 |
-2.1218 |
1.9788 |
-0.0944 |
| H12 |
-3.2254 |
0.0065 |
-0.1189 |
| H13 |
-2.0584 |
-1.9711 |
-0.1076 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0265 |
2.0456 |
2.0682 |
2.5914 |
2.9280 |
3.1526 |
2.6478 |
1.7573 |
2.9875 |
2.7915 |
3.9783 |
4.1291 |
| N2 |
1.0265 |
| 3.0663 |
1.3494 |
2.2981 |
3.8542 |
3.8360 |
3.1140 |
1.0096 |
2.0530 |
3.8074 |
4.9317 |
4.7648 |
| N3 |
2.0456 |
3.0663 |
| 3.8454 |
3.8225 |
1.2914 |
2.3301 |
2.5793 |
3.7290 |
4.8951 |
1.0182 |
2.1074 |
3.2130 |
| C4 |
2.0682 |
1.3494 |
3.8454 |
|
1.2323 |
4.2658 |
3.7990 |
2.8533 |
2.0524 |
1.1069 |
4.7455 |
5.3561 |
4.5737 |
| O5 |
2.5914 |
2.2981 |
3.8225 |
1.2323 |
| 3.8524 |
3.0440 |
2.0255 |
3.1859 |
2.0392 |
4.8188 |
4.8808 |
3.6477 |
| C6 |
2.9280 |
3.8542 |
1.2914 |
4.2658 |
3.8524 |
|
1.3572 |
2.0601 |
4.6852 |
5.3710 |
1.9072 |
1.0979 |
2.0465 |
| N7 |
3.1526 |
3.8360 |
2.3301 |
3.7990 |
3.0440 |
1.3572 |
|
1.0201 |
4.8029 |
4.8778 |
3.1774 |
2.0545 |
1.0081 |
| H8 |
2.6478 |
3.1140 |
2.5793 |
2.8533 |
2.0255 |
2.0601 |
1.0201 |
| 4.1177 |
3.9056 |
3.5654 |
2.9715 |
1.7323 |
| H9 |
1.7573 |
1.0096 |
3.7290 |
2.0524 |
3.1859 |
4.6852 |
4.8029 |
4.1177 |
| 2.2957 |
4.2976 |
5.7293 |
5.7496 |
| H10 |
2.9875 |
2.0530 |
4.8951 |
1.1069 |
2.0392 |
5.3710 |
4.8778 |
3.9056 |
2.2957 |
| 5.7518 |
6.4622 |
5.6101 |
| H11 |
2.7915 |
3.8074 |
1.0182 |
4.7455 |
4.8188 |
1.9072 |
3.1774 |
3.5654 |
4.2976 |
5.7518 |
| 2.2602 |
3.9504 |
| H12 |
3.9783 |
4.9317 |
2.1074 |
5.3561 |
4.8808 |
1.0979 |
2.0545 |
2.9715 |
5.7293 |
6.4622 |
2.2602 |
| 2.2963 |
| H13 |
4.1291 |
4.7648 |
3.2130 |
4.5737 |
3.6477 |
2.0465 |
1.0081 |
1.7323 |
5.7496 |
5.6101 |
3.9504 |
2.2963 |
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Maximum atom distance is 6.4622Å
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.