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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/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0017 |
-1.2507 |
0.0000 |
|
0.0343 |
-1.2502 |
-0.0017 |
| N2 |
-1.0921 |
-1.4053 |
0.0000 |
|
1.1321 |
-1.3733 |
0.0007 |
| N3 |
1.5621 |
-0.8575 |
0.0000 |
|
-1.5367 |
-0.9021 |
-0.0049 |
| C4 |
-1.9357 |
-0.3573 |
0.0000 |
|
1.9452 |
-0.3014 |
0.0042 |
| O5 |
-1.6094 |
0.8729 |
0.0000 |
|
1.5836 |
0.9189 |
0.0051 |
| C6 |
1.9324 |
0.4031 |
0.0000 |
|
-1.9432 |
0.3473 |
-0.0041 |
| N7 |
1.0504 |
1.4278 |
0.0000 |
|
-1.0911 |
1.3970 |
-0.0006 |
| H8 |
0.0000 |
1.2430 |
0.0000 |
|
-0.0358 |
1.2425 |
0.0017 |
| H9 |
-1.4861 |
-2.3515 |
0.0000 |
|
1.5533 |
-2.3077 |
0.0004 |
| H10 |
-3.0130 |
-0.6383 |
0.0000 |
|
3.0301 |
-0.5512 |
0.0064 |
| H11 |
2.3611 |
-1.5154 |
0.0000 |
|
-2.3164 |
-1.5828 |
-0.0077 |
| H12 |
2.9927 |
0.7122 |
0.0000 |
|
-3.0120 |
0.6256 |
-0.0063 |
| H13 |
1.3963 |
2.3875 |
0.0000 |
|
-1.4645 |
2.3463 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.1047 |
1.6091 |
2.1335 |
2.6655 |
2.5422 |
2.8765 |
2.4937 |
1.8508 |
3.0762 |
2.3742 |
3.5776 |
3.8964 |
| N2 |
1.1047 |
| 2.7101 |
1.3453 |
2.3362 |
3.5239 |
3.5520 |
2.8647 |
1.0250 |
2.0683 |
3.4549 |
4.6010 |
4.5363 |
| N3 |
1.6091 |
2.7101 |
| 3.5334 |
3.6128 |
1.3139 |
2.3419 |
2.6177 |
3.3946 |
4.5803 |
1.0350 |
2.1238 |
3.2492 |
| C4 |
2.1335 |
1.3453 |
3.5334 |
|
1.2727 |
3.9421 |
3.4790 |
2.5116 |
2.0442 |
1.1133 |
4.4501 |
5.0431 |
4.3170 |
| O5 |
2.6655 |
2.3362 |
3.6128 |
1.2727 |
| 3.5728 |
2.7170 |
1.6514 |
3.2267 |
2.0625 |
4.6334 |
4.6049 |
3.3658 |
| C6 |
2.5422 |
3.5239 |
1.3139 |
3.9421 |
3.5728 |
|
1.3520 |
2.1070 |
4.3902 |
5.0538 |
1.9658 |
1.1044 |
2.0555 |
| N7 |
2.8765 |
3.5520 |
2.3419 |
3.4790 |
2.7170 |
1.3520 |
|
1.0665 |
4.5516 |
4.5584 |
3.2219 |
2.0700 |
1.0202 |
| H8 |
2.4937 |
2.8647 |
2.6177 |
2.5116 |
1.6514 |
2.1070 |
1.0665 |
| 3.8896 |
3.5521 |
3.6309 |
3.0394 |
1.8054 |
| H9 |
1.8508 |
1.0250 |
3.3946 |
2.0442 |
3.2267 |
4.3902 |
4.5516 |
3.8896 |
| 2.2948 |
3.9370 |
5.4264 |
5.5468 |
| H10 |
3.0762 |
2.0683 |
4.5803 |
1.1133 |
2.0625 |
5.0538 |
4.5584 |
3.5521 |
2.2948 |
| 5.4451 |
6.1556 |
5.3477 |
| H11 |
2.3742 |
3.4549 |
1.0350 |
4.4501 |
4.6334 |
1.9658 |
3.2219 |
3.6309 |
3.9370 |
5.4451 |
| 2.3154 |
4.0204 |
| H12 |
3.5776 |
4.6010 |
2.1238 |
5.0431 |
4.6049 |
1.1044 |
2.0700 |
3.0394 |
5.4264 |
6.1556 |
2.3154 |
| 2.3142 |
| H13 |
3.8964 |
4.5363 |
3.2492 |
4.3170 |
3.3658 |
2.0555 |
1.0202 |
1.8054 |
5.5468 |
5.3477 |
4.0204 |
2.3142 |
|
Maximum atom distance is 6.1556Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
126.310 |
|
N3 |
C6 |
N7 |
122.909 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.788 |
|
H1 |
N2 |
H9 |
120.654 |
|
H1 |
N3 |
C6 |
120.514 |
|
H1 |
N3 |
H11 |
126.389 |
|
N2 |
H1 |
N3 |
173.902 |
|
N2 |
C4 |
H10 |
114.214 |
|
N3 |
C6 |
H12 |
122.619 |
|
C4 |
N2 |
H9 |
118.558 |
|
C4 |
O5 |
H8 |
117.808 |
|
O5 |
C4 |
H10 |
119.476 |
|
O5 |
H8 |
N7 |
177.027 |
|
C6 |
N3 |
H11 |
113.097 |
|
C6 |
N7 |
H8 |
120.742 |
|
C6 |
N7 |
H13 |
119.455 |
|
N7 |
C6 |
H12 |
114.473 |
|
H8 |
N7 |
H13 |
119.803 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.