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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_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.4613 |
1.2163 |
0.0193 |
| N2 |
1.4940 |
1.1047 |
0.0179 |
| N3 |
-1.4306 |
1.1820 |
-0.0046 |
| C4 |
2.0599 |
-0.1129 |
-0.0070 |
| O5 |
1.4603 |
-1.1885 |
-0.0305 |
| C6 |
-2.0650 |
0.0582 |
-0.0211 |
| N7 |
-1.4509 |
-1.1415 |
0.0648 |
| H8 |
-0.4260 |
-1.2014 |
0.0375 |
| H9 |
2.0825 |
1.9248 |
0.0399 |
| H10 |
3.1667 |
-0.0861 |
-0.0059 |
| H11 |
-2.0838 |
1.9613 |
-0.0510 |
| H12 |
-3.1583 |
-0.0119 |
-0.0858 |
| H13 |
-1.9828 |
-1.9831 |
-0.0873 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0387 |
1.8924 |
2.0792 |
2.6045 |
2.7794 |
3.0361 |
2.5754 |
1.7694 |
3.0026 |
2.6529 |
3.8237 |
4.0275 |
| N2 |
1.0387 |
| 2.9257 |
1.3429 |
2.2940 |
3.7099 |
3.7041 |
3.0008 |
1.0096 |
2.0534 |
3.6796 |
4.7855 |
4.6512 |
| N3 |
1.8924 |
2.9257 |
| 3.7230 |
3.7386 |
1.2906 |
2.3247 |
2.5868 |
3.5911 |
4.7689 |
1.0179 |
2.1016 |
3.2139 |
| C4 |
2.0792 |
1.3429 |
3.7230 |
|
1.2317 |
4.1285 |
3.6591 |
2.7142 |
2.0383 |
1.1071 |
4.6341 |
5.2198 |
4.4551 |
| O5 |
2.6045 |
2.2940 |
3.7386 |
1.2317 |
| 3.7393 |
2.9131 |
1.8876 |
3.1756 |
2.0317 |
4.7416 |
4.7664 |
3.5340 |
| C6 |
2.7794 |
3.7099 |
1.2906 |
4.1285 |
3.7393 |
|
1.3505 |
2.0680 |
4.5486 |
5.2337 |
1.9035 |
1.0974 |
2.0440 |
| N7 |
3.0361 |
3.7041 |
2.3247 |
3.6591 |
2.9131 |
1.3505 |
|
1.0270 |
4.6784 |
4.7372 |
3.1689 |
2.0528 |
1.0071 |
| H8 |
2.5754 |
3.0008 |
2.5868 |
2.7142 |
1.8876 |
2.0680 |
1.0270 |
| 4.0082 |
3.7621 |
3.5720 |
2.9826 |
1.7465 |
| H9 |
1.7694 |
1.0096 |
3.5911 |
2.0383 |
3.1756 |
4.5486 |
4.6784 |
4.0082 |
| 2.2849 |
4.1675 |
5.5886 |
5.6404 |
| H10 |
3.0026 |
2.0534 |
4.7689 |
1.1071 |
2.0317 |
5.2337 |
4.7372 |
3.7621 |
2.2849 |
| 5.6357 |
6.3259 |
5.4884 |
| H11 |
2.6529 |
3.6796 |
1.0179 |
4.6341 |
4.7416 |
1.9035 |
3.1689 |
3.5720 |
4.1675 |
5.6357 |
| 2.2470 |
3.9459 |
| H12 |
3.8237 |
4.7855 |
2.1016 |
5.2198 |
4.7664 |
1.0974 |
2.0528 |
2.9826 |
5.5886 |
6.3259 |
2.2470 |
| 2.2951 |
| H13 |
4.0275 |
4.6512 |
3.2139 |
4.4551 |
3.5340 |
2.0440 |
1.0071 |
1.7465 |
5.6404 |
5.4884 |
3.9459 |
2.2951 |
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Maximum atom distance is 6.3259Å
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.