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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
B3LYPultrafine/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0145 |
-1.2659 |
0.0000 |
|
0.0497 |
-1.2650 |
-0.0015 |
| N2 |
-1.0679 |
-1.4548 |
0.0000 |
|
1.1080 |
-1.4246 |
0.0007 |
| N3 |
1.6145 |
-0.7759 |
0.0000 |
|
-1.5923 |
-0.8205 |
-0.0047 |
| C4 |
-1.9411 |
-0.4383 |
0.0000 |
|
1.9526 |
-0.3841 |
0.0040 |
| O5 |
-1.6540 |
0.7863 |
0.0000 |
|
1.6315 |
0.8320 |
0.0048 |
| C6 |
1.9339 |
0.4845 |
0.0000 |
|
-1.9467 |
0.4305 |
-0.0039 |
| N7 |
1.0213 |
1.4774 |
0.0000 |
|
-1.0620 |
1.4484 |
-0.0006 |
| H8 |
0.0000 |
1.2613 |
0.0000 |
|
-0.0351 |
1.2608 |
0.0015 |
| H9 |
-1.4155 |
-2.4084 |
0.0000 |
|
1.4820 |
-2.3681 |
0.0004 |
| H10 |
-2.9971 |
-0.7551 |
0.0000 |
|
3.0170 |
-0.6714 |
0.0061 |
| H11 |
2.4291 |
-1.4009 |
0.0000 |
|
-2.3892 |
-1.4679 |
-0.0074 |
| H12 |
2.9720 |
0.8325 |
0.0000 |
|
-2.9940 |
0.7495 |
-0.0059 |
| H13 |
1.3259 |
2.4419 |
0.0000 |
|
-1.3933 |
2.4041 |
-0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0703 |
1.7011 |
2.0969 |
2.6267 |
2.6192 |
2.9323 |
2.5272 |
1.8079 |
3.0261 |
2.4473 |
3.6500 |
3.9426 |
| N2 |
1.0703 |
| 2.7670 |
1.3401 |
2.3165 |
3.5738 |
3.6004 |
2.9186 |
1.0150 |
2.0522 |
3.4974 |
4.6425 |
4.5733 |
| N3 |
1.7011 |
2.7670 |
| 3.5716 |
3.6227 |
1.3002 |
2.3300 |
2.5994 |
3.4419 |
4.6117 |
1.0268 |
2.1046 |
3.2307 |
| C4 |
2.0969 |
1.3401 |
3.5716 |
|
1.2578 |
3.9834 |
3.5279 |
2.5800 |
2.0391 |
1.1025 |
4.4750 |
5.0748 |
4.3553 |
| O5 |
2.6267 |
2.3165 |
3.6227 |
1.2578 |
| 3.6006 |
2.7632 |
1.7209 |
3.2036 |
2.0445 |
4.6320 |
4.6263 |
3.4089 |
| C6 |
2.6192 |
3.5738 |
1.3002 |
3.9834 |
3.6006 |
|
1.3486 |
2.0841 |
4.4258 |
5.0845 |
1.9493 |
1.0949 |
2.0497 |
| N7 |
2.9323 |
3.6004 |
2.3300 |
3.5279 |
2.7632 |
1.3486 |
|
1.0439 |
4.5867 |
4.5970 |
3.2041 |
2.0545 |
1.0114 |
| H8 |
2.5272 |
2.9186 |
2.5994 |
2.5800 |
1.7209 |
2.0841 |
1.0439 |
| 3.9333 |
3.6123 |
3.6039 |
3.0028 |
1.7753 |
| H9 |
1.8079 |
1.0150 |
3.4419 |
2.0391 |
3.2036 |
4.4258 |
4.5867 |
3.9333 |
| 2.2880 |
3.9745 |
5.4547 |
5.5715 |
| H10 |
3.0261 |
2.0522 |
4.6117 |
1.1025 |
2.0445 |
5.0845 |
4.5970 |
3.6123 |
2.2880 |
| 5.4645 |
6.1767 |
5.3767 |
| H11 |
2.4473 |
3.4974 |
1.0268 |
4.4750 |
4.6320 |
1.9493 |
3.2041 |
3.6039 |
3.9745 |
5.4645 |
| 2.2984 |
3.9980 |
| H12 |
3.6500 |
4.6425 |
2.1046 |
5.0748 |
4.6263 |
1.0949 |
2.0545 |
3.0028 |
5.4547 |
6.1767 |
2.2984 |
| 2.3022 |
| H13 |
3.9426 |
4.5733 |
3.2307 |
4.3553 |
3.4089 |
2.0497 |
1.0114 |
1.7753 |
5.5715 |
5.3767 |
3.9980 |
2.3022 |
|
Maximum atom distance is 6.1767Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
126.144 |
|
N3 |
C6 |
N7 |
123.192 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.493 |
|
H1 |
N2 |
H9 |
120.196 |
|
H1 |
N3 |
C6 |
120.964 |
|
H1 |
N3 |
H11 |
125.757 |
|
N2 |
H1 |
N3 |
173.426 |
|
N2 |
C4 |
H10 |
113.961 |
|
N3 |
C6 |
H12 |
122.753 |
|
C4 |
N2 |
H9 |
119.311 |
|
C4 |
O5 |
H8 |
119.218 |
|
O5 |
C4 |
H10 |
119.895 |
|
O5 |
H8 |
N7 |
175.923 |
|
C6 |
N3 |
H11 |
113.279 |
|
C6 |
N7 |
H8 |
120.640 |
|
C6 |
N7 |
H13 |
119.891 |
|
N7 |
C6 |
H12 |
114.055 |
|
H8 |
N7 |
H13 |
119.470 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.