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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_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.4844 |
1.2129 |
-0.0000 |
|
-0.4483 |
-1.2267 |
0.0000 |
| N2 |
-1.5155 |
1.0994 |
0.0000 |
|
-1.4822 |
-1.1438 |
0.0000 |
| N3 |
1.4279 |
1.1860 |
0.0000 |
|
1.4624 |
-1.1432 |
0.0000 |
| C4 |
-2.0767 |
-0.1218 |
0.0000 |
|
-2.0794 |
0.0603 |
-0.0000 |
| O5 |
-1.4589 |
-1.1904 |
-0.0000 |
|
-1.4935 |
1.1466 |
-0.0000 |
| C6 |
2.0784 |
0.0687 |
0.0000 |
|
2.0795 |
-0.0071 |
0.0000 |
| N7 |
1.4748 |
-1.1389 |
-0.0000 |
|
1.4405 |
1.1821 |
-0.0000 |
| H8 |
0.4527 |
-1.2165 |
-0.0000 |
|
0.4164 |
1.2294 |
-0.0000 |
| H9 |
-2.1071 |
1.9165 |
0.0000 |
|
-2.0494 |
-1.9780 |
0.0000 |
| H10 |
-3.1818 |
-0.1100 |
0.0000 |
|
-3.1837 |
0.0157 |
-0.0000 |
| H11 |
2.0684 |
1.9755 |
0.0000 |
|
2.1260 |
-1.9134 |
0.0000 |
| H12 |
3.1738 |
0.0167 |
0.0000 |
|
3.1729 |
0.0773 |
0.0000 |
| H13 |
2.0284 |
-1.9787 |
-0.0000 |
|
1.9689 |
2.0379 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0373 |
1.9125 |
2.0777 |
2.5934 |
2.8067 |
3.0611 |
2.6039 |
1.7686 |
3.0043 |
2.6643 |
3.8489 |
4.0621 |
| N2 |
1.0373 |
| 2.9447 |
1.3440 |
2.2905 |
3.7388 |
3.7353 |
3.0392 |
1.0088 |
2.0590 |
3.6894 |
4.8127 |
4.6941 |
| N3 |
1.9125 |
2.9447 |
| 3.7407 |
3.7391 |
1.2929 |
2.3254 |
2.5929 |
3.6097 |
4.7884 |
1.0166 |
2.1013 |
3.2212 |
| C4 |
2.0777 |
1.3440 |
3.7407 |
|
1.2343 |
4.1595 |
3.6943 |
2.7561 |
2.0385 |
1.1052 |
4.6455 |
5.2523 |
4.5055 |
| O5 |
2.5934 |
2.2905 |
3.7391 |
1.2343 |
| 3.7547 |
2.9342 |
1.9118 |
3.1737 |
2.0336 |
4.7397 |
4.7874 |
3.5753 |
| C6 |
2.8067 |
3.7388 |
1.2929 |
4.1595 |
3.7547 |
|
1.3501 |
2.0724 |
4.5753 |
5.2632 |
1.9069 |
1.0966 |
2.0480 |
| N7 |
3.0611 |
3.7353 |
2.3254 |
3.6943 |
2.9342 |
1.3501 |
|
1.0251 |
4.7081 |
4.7689 |
3.1705 |
2.0548 |
1.0058 |
| H8 |
2.6039 |
3.0392 |
2.5929 |
2.7561 |
1.9118 |
2.0724 |
1.0251 |
| 4.0457 |
3.7991 |
3.5777 |
2.9876 |
1.7504 |
| H9 |
1.7686 |
1.0088 |
3.6097 |
2.0385 |
3.1737 |
4.5753 |
4.7081 |
4.0457 |
| 2.2938 |
4.1759 |
5.6123 |
5.6811 |
| H10 |
3.0043 |
2.0590 |
4.7884 |
1.1052 |
2.0336 |
5.2632 |
4.7689 |
3.7991 |
2.2938 |
| 5.6492 |
6.3569 |
5.5352 |
| H11 |
2.6643 |
3.6894 |
1.0166 |
4.6455 |
4.7397 |
1.9069 |
3.1705 |
3.5777 |
4.1759 |
5.6492 |
| 2.2492 |
3.9545 |
| H12 |
3.8489 |
4.8127 |
2.1013 |
5.2523 |
4.7874 |
1.0966 |
2.0548 |
2.9876 |
5.6123 |
6.3569 |
2.2492 |
| 2.3008 |
| H13 |
4.0621 |
4.6941 |
3.2212 |
4.5055 |
3.5753 |
2.0480 |
1.0058 |
1.7504 |
5.6811 |
5.5352 |
3.9545 |
2.3008 |
|
Maximum atom distance is 6.3569Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.286 |
|
N3 |
C6 |
N7 |
123.236 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.962 |
|
H1 |
N2 |
H9 |
119.629 |
|
H1 |
N3 |
C6 |
121.014 |
|
H1 |
N3 |
H11 |
128.243 |
|
N2 |
H1 |
N3 |
172.912 |
|
N2 |
C4 |
H10 |
114.069 |
|
N3 |
C6 |
H12 |
122.924 |
|
C4 |
N2 |
H9 |
119.409 |
|
C4 |
O5 |
H8 |
120.816 |
|
O5 |
C4 |
H10 |
120.645 |
|
O5 |
H8 |
N7 |
174.879 |
|
C6 |
N3 |
H11 |
110.743 |
|
C6 |
N7 |
H8 |
120.895 |
|
C6 |
N7 |
H13 |
120.050 |
|
N7 |
C6 |
H12 |
113.840 |
|
H8 |
N7 |
H13 |
119.055 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.