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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
MP2_cp/3-21G
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-0.0262 |
-1.2934 |
0.0000 |
| N2 |
-1.0498 |
-1.5168 |
0.0000 |
| N3 |
1.6923 |
-0.7081 |
0.0000 |
| C4 |
-1.9696 |
-0.5245 |
0.0000 |
| O5 |
-1.7291 |
0.7189 |
0.0000 |
| C6 |
1.9632 |
0.5732 |
0.0000 |
| N7 |
0.9977 |
1.5322 |
0.0000 |
| H8 |
0.0000 |
1.2730 |
0.0000 |
| H9 |
-1.3581 |
-2.4814 |
0.0000 |
| H10 |
-3.0094 |
-0.8863 |
0.0000 |
| H11 |
2.5431 |
-1.2857 |
0.0000 |
| H12 |
2.9835 |
0.9711 |
0.0000 |
| H13 |
1.2566 |
2.5082 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0477 |
1.8154 |
2.0900 |
2.6361 |
2.7280 |
3.0054 |
2.5665 |
1.7847 |
3.0109 |
2.5694 |
3.7665 |
4.0122 |
| N2 |
1.0477 |
| 2.8589 |
1.3530 |
2.3366 |
3.6670 |
3.6727 |
2.9807 |
1.0126 |
2.0585 |
3.6004 |
4.7389 |
4.6389 |
| N3 |
1.8154 |
2.8589 |
| 3.6665 |
3.7070 |
1.3097 |
2.3455 |
2.6055 |
3.5283 |
4.7050 |
1.0284 |
2.1183 |
3.2457 |
| C4 |
2.0900 |
1.3530 |
3.6665 |
|
1.2664 |
4.0831 |
3.6104 |
2.6665 |
2.0502 |
1.1010 |
4.5765 |
5.1740 |
4.4278 |
| O5 |
2.6361 |
2.3366 |
3.7070 |
1.2664 |
| 3.6952 |
2.8455 |
1.8157 |
3.2217 |
2.0533 |
4.7191 |
4.7193 |
3.4807 |
| C6 |
2.7280 |
3.6670 |
1.3097 |
4.0831 |
3.6952 |
|
1.3608 |
2.0842 |
4.5124 |
5.1824 |
1.9473 |
1.0951 |
2.0600 |
| N7 |
3.0054 |
3.6727 |
2.3455 |
3.6104 |
2.8455 |
1.3608 |
|
1.0308 |
4.6538 |
4.6804 |
3.2139 |
2.0635 |
1.0098 |
| H8 |
2.5665 |
2.9807 |
2.6055 |
2.6665 |
1.8157 |
2.0842 |
1.0308 |
| 3.9924 |
3.7039 |
3.6076 |
2.9987 |
1.7620 |
| H9 |
1.7847 |
1.0126 |
3.5283 |
2.0502 |
3.2217 |
4.5124 |
4.6538 |
3.9924 |
| 2.2959 |
4.0803 |
5.5470 |
5.6331 |
| H10 |
3.0109 |
2.0585 |
4.7050 |
1.1010 |
2.0533 |
5.1824 |
4.6804 |
3.7039 |
2.2959 |
| 5.5669 |
6.2741 |
5.4517 |
| H11 |
2.5694 |
3.6004 |
1.0284 |
4.5765 |
4.7191 |
1.9473 |
3.2139 |
3.6076 |
4.0803 |
5.5669 |
| 2.2994 |
4.0061 |
| H12 |
3.7665 |
4.7389 |
2.1183 |
5.1740 |
4.7193 |
1.0951 |
2.0635 |
2.9987 |
5.5470 |
6.2741 |
2.2994 |
| 2.3119 |
| H13 |
4.0122 |
4.6389 |
3.2457 |
4.4278 |
3.4807 |
2.0600 |
1.0098 |
1.7620 |
5.6331 |
5.4517 |
4.0061 |
2.3119 |
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Maximum atom distance is 6.2741Å
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.