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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
HF_cp/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-0.0508 |
-1.3560 |
0.0000 |
| N2 |
-1.0102 |
-1.6519 |
0.0000 |
| N3 |
1.8428 |
-0.4464 |
0.0000 |
| C4 |
-1.9946 |
-0.7558 |
0.0000 |
| O5 |
-1.8499 |
0.4345 |
0.0000 |
| C6 |
1.9716 |
0.8111 |
0.0000 |
| N7 |
0.9419 |
1.6678 |
0.0000 |
| H8 |
0.0000 |
1.3373 |
0.0000 |
| H9 |
-1.2243 |
-2.6174 |
0.0000 |
| H10 |
-2.9910 |
-1.1988 |
0.0000 |
| H11 |
2.7332 |
-0.8963 |
0.0000 |
| H12 |
2.9393 |
1.2959 |
0.0000 |
| H13 |
1.1089 |
2.6408 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0039 |
2.1007 |
2.0344 |
2.5382 |
2.9642 |
3.1826 |
2.6938 |
1.7228 |
2.9444 |
2.8217 |
3.9967 |
4.1617 |
| N2 |
1.0039 |
| 3.0972 |
1.3312 |
2.2490 |
3.8674 |
3.8511 |
3.1552 |
0.9890 |
2.0320 |
3.8188 |
4.9283 |
4.7873 |
| N3 |
2.1007 |
3.0972 |
| 3.8499 |
3.7963 |
1.2641 |
2.2981 |
2.5647 |
3.7577 |
4.8920 |
0.9976 |
2.0586 |
3.1733 |
| C4 |
2.0344 |
1.3312 |
3.8499 |
|
1.1990 |
4.2645 |
3.8075 |
2.8913 |
2.0147 |
1.0904 |
4.7299 |
5.3435 |
4.6010 |
| O5 |
2.5382 |
2.2490 |
3.7963 |
1.1990 |
| 3.8400 |
3.0521 |
2.0584 |
3.1153 |
1.9924 |
4.7724 |
4.8661 |
3.6909 |
| C6 |
2.9642 |
3.8674 |
1.2641 |
4.2645 |
3.8400 |
|
1.3395 |
2.0406 |
4.6870 |
5.3541 |
1.8696 |
1.0824 |
2.0229 |
| N7 |
3.1826 |
3.8511 |
2.2981 |
3.8075 |
3.0521 |
1.3395 |
|
0.9982 |
4.8016 |
4.8667 |
3.1278 |
2.0317 |
0.9872 |
| H8 |
2.6938 |
3.1552 |
2.5647 |
2.8913 |
2.0584 |
2.0406 |
0.9982 |
| 4.1399 |
3.9214 |
3.5298 |
2.9396 |
1.7114 |
| H9 |
1.7228 |
0.9890 |
3.7577 |
2.0147 |
3.1153 |
4.6870 |
4.8016 |
4.1399 |
| 2.2658 |
4.3155 |
5.7140 |
5.7526 |
| H10 |
2.9444 |
2.0320 |
4.8920 |
1.0904 |
1.9924 |
5.3541 |
4.8667 |
3.9214 |
2.2658 |
| 5.7321 |
6.4336 |
5.6171 |
| H11 |
2.8217 |
3.8188 |
0.9976 |
4.7299 |
4.7724 |
1.8696 |
3.1278 |
3.5298 |
4.3155 |
5.7321 |
| 2.2019 |
3.8923 |
| H12 |
3.9967 |
4.9283 |
2.0586 |
5.3435 |
4.8661 |
1.0824 |
2.0317 |
2.9396 |
5.7140 |
6.4336 |
2.2019 |
| 2.2715 |
| H13 |
4.1617 |
4.7873 |
3.1733 |
4.6010 |
3.6909 |
2.0229 |
0.9872 |
1.7114 |
5.7526 |
5.6171 |
3.8923 |
2.2715 |
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Maximum atom distance is 6.4336Å
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.