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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
B3LYP/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4859 |
1.2128 |
0.0000 |
|
0.5188 |
-1.1991 |
0.0000 |
| N2 |
1.5124 |
1.0950 |
0.0000 |
|
1.5417 |
-1.0533 |
0.0000 |
| N3 |
-1.4273 |
1.1810 |
-0.0000 |
|
-1.3946 |
-1.2195 |
-0.0000 |
| C4 |
2.0661 |
-0.1238 |
-0.0000 |
|
2.0619 |
0.1801 |
-0.0000 |
| O5 |
1.4506 |
-1.1820 |
-0.0000 |
|
1.4178 |
1.2212 |
-0.0000 |
| C6 |
-2.0685 |
0.0674 |
0.0000 |
|
-2.0659 |
-0.1238 |
0.0000 |
| N7 |
-1.4654 |
-1.1345 |
0.0000 |
|
-1.4958 |
1.0941 |
0.0000 |
| H8 |
-0.4466 |
-1.2130 |
0.0000 |
|
-0.4795 |
1.2004 |
-0.0000 |
| H9 |
2.1071 |
1.9050 |
0.0000 |
|
2.1583 |
-1.8468 |
0.0000 |
| H10 |
3.1685 |
-0.1125 |
-0.0000 |
|
3.1642 |
0.1989 |
-0.0000 |
| H11 |
-2.0646 |
1.9680 |
-0.0000 |
|
-2.0101 |
-2.0236 |
-0.0000 |
| H12 |
-3.1596 |
0.0141 |
0.0000 |
|
-3.1581 |
-0.1003 |
0.0000 |
| H13 |
-2.0188 |
-1.9698 |
0.0000 |
|
-2.0718 |
1.9140 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0333 |
1.9135 |
2.0696 |
2.5818 |
2.7994 |
3.0524 |
2.5988 |
1.7628 |
2.9921 |
2.6599 |
3.8375 |
4.0500 |
| N2 |
1.0333 |
| 2.9410 |
1.3387 |
2.2779 |
3.7254 |
3.7200 |
3.0273 |
1.0048 |
2.0496 |
3.6820 |
4.7954 |
4.6758 |
| N3 |
1.9135 |
2.9410 |
| 3.7291 |
3.7237 |
1.2849 |
2.3158 |
2.5871 |
3.6078 |
4.7744 |
1.0127 |
2.0886 |
3.2058 |
| C4 |
2.0696 |
1.3387 |
3.7291 |
|
1.2242 |
4.1390 |
3.6732 |
2.7386 |
2.0292 |
1.1025 |
4.6301 |
5.2275 |
4.4827 |
| O5 |
2.5818 |
2.2779 |
3.7237 |
1.2242 |
| 3.7343 |
2.9163 |
1.8974 |
3.1561 |
2.0236 |
4.7201 |
4.7628 |
3.5577 |
| C6 |
2.7994 |
3.7254 |
1.2849 |
4.1390 |
3.7343 |
|
1.3448 |
2.0664 |
4.5620 |
5.2401 |
1.9006 |
1.0924 |
2.0378 |
| N7 |
3.0524 |
3.7200 |
2.3158 |
3.6732 |
2.9163 |
1.3448 |
|
1.0218 |
4.6905 |
4.7452 |
3.1599 |
2.0469 |
1.0020 |
| H8 |
2.5988 |
3.0273 |
2.5871 |
2.7386 |
1.8974 |
2.0664 |
1.0218 |
| 4.0303 |
3.7788 |
3.5688 |
2.9777 |
1.7450 |
| H9 |
1.7628 |
1.0048 |
3.6078 |
2.0292 |
3.1561 |
4.5620 |
4.6905 |
4.0303 |
| 2.2797 |
4.1721 |
5.5958 |
5.6602 |
| H10 |
2.9921 |
2.0496 |
4.7744 |
1.1025 |
2.0236 |
5.2401 |
4.7452 |
3.7788 |
2.2797 |
| 5.6315 |
6.3294 |
5.5098 |
| H11 |
2.6599 |
3.6820 |
1.0127 |
4.6301 |
4.7201 |
1.9006 |
3.1599 |
3.5688 |
4.1721 |
5.6315 |
| 2.2398 |
3.9381 |
| H12 |
3.8375 |
4.7954 |
2.0886 |
5.2275 |
4.7628 |
1.0924 |
2.0469 |
2.9777 |
5.5958 |
6.3294 |
2.2398 |
| 2.2886 |
| H13 |
4.0500 |
4.6758 |
3.2058 |
4.4827 |
3.5577 |
2.0378 |
1.0020 |
1.7450 |
5.6602 |
5.5098 |
3.9381 |
2.2886 |
|
Maximum atom distance is 6.3294Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.388 |
|
N3 |
C6 |
N7 |
123.421 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.973 |
|
H1 |
N2 |
H9 |
119.740 |
|
H1 |
N3 |
C6 |
120.884 |
|
H1 |
N3 |
H11 |
128.044 |
|
N2 |
H1 |
N3 |
172.504 |
|
N2 |
C4 |
H10 |
113.844 |
|
N3 |
C6 |
H12 |
122.726 |
|
C4 |
N2 |
H9 |
119.287 |
|
C4 |
O5 |
H8 |
121.118 |
|
O5 |
C4 |
H10 |
120.768 |
|
O5 |
H8 |
N7 |
174.661 |
|
C6 |
N3 |
H11 |
111.072 |
|
C6 |
N7 |
H8 |
121.051 |
|
C6 |
N7 |
H13 |
119.824 |
|
N7 |
C6 |
H12 |
113.853 |
|
H8 |
N7 |
H13 |
119.126 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.