|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4892 |
1.2096 |
0.0288 |
|
-0.9265 |
-0.9187 |
0.0288 |
| N2 |
1.5167 |
1.1054 |
0.0324 |
|
-1.8296 |
-0.4179 |
0.0324 |
| N3 |
-1.4535 |
1.1819 |
-0.0115 |
|
0.8698 |
-1.6592 |
-0.0115 |
| C4 |
2.0864 |
-0.1119 |
-0.0098 |
|
-1.8733 |
0.9254 |
-0.0098 |
| O5 |
1.4810 |
-1.1908 |
-0.0578 |
|
-0.8916 |
1.6782 |
-0.0578 |
| C6 |
-2.0919 |
0.0561 |
-0.0362 |
|
1.9003 |
-0.8763 |
-0.0362 |
| N7 |
-1.4737 |
-1.1404 |
0.1125 |
|
1.8039 |
0.4670 |
0.1125 |
| H8 |
-0.4512 |
-1.1804 |
0.0643 |
|
0.8800 |
0.9069 |
0.0643 |
| H9 |
2.1006 |
1.9277 |
0.0780 |
|
-2.6904 |
-0.9434 |
0.0780 |
| H10 |
3.1901 |
-0.0852 |
0.0002 |
|
-2.8981 |
1.3360 |
0.0002 |
| H11 |
-2.1114 |
1.9566 |
-0.0928 |
|
1.1690 |
-2.6305 |
-0.0928 |
| H12 |
-3.1806 |
-0.0179 |
-0.1388 |
|
2.9300 |
-1.2375 |
-0.1388 |
| H13 |
-1.9785 |
-1.9775 |
-0.1351 |
|
2.5979 |
1.0373 |
-0.1351 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0328 |
1.9433 |
2.0734 |
2.5986 |
2.8279 |
3.0630 |
2.5686 |
1.7648 |
2.9954 |
2.7085 |
3.8732 |
4.0341 |
| N2 |
1.0328 |
| 2.9714 |
1.3447 |
2.2982 |
3.7586 |
3.7405 |
3.0163 |
1.0096 |
2.0540 |
3.7287 |
4.8327 |
4.6635 |
| N3 |
1.9433 |
2.9714 |
| 3.7689 |
3.7739 |
1.2944 |
2.3256 |
2.5672 |
3.6325 |
4.8134 |
1.0197 |
2.1068 |
3.2051 |
| C4 |
2.0734 |
1.3447 |
3.7689 |
|
1.2380 |
4.1818 |
3.7076 |
2.7544 |
2.0415 |
1.1041 |
4.6805 |
5.2694 |
4.4743 |
| O5 |
2.5986 |
2.2982 |
3.7739 |
1.2380 |
| 3.7843 |
2.9600 |
1.9361 |
3.1823 |
2.0363 |
4.7763 |
4.8076 |
3.5487 |
| C6 |
2.8279 |
3.7586 |
1.2944 |
4.1818 |
3.7843 |
|
1.3550 |
2.0570 |
4.5927 |
5.2840 |
1.9014 |
1.0960 |
2.0392 |
| N7 |
3.0630 |
3.7405 |
2.3256 |
3.7076 |
2.9600 |
1.3550 |
|
1.0244 |
4.7105 |
4.7829 |
3.1686 |
2.0583 |
1.0085 |
| H8 |
2.5686 |
3.0163 |
2.5672 |
2.7544 |
1.9361 |
2.0570 |
1.0244 |
| 4.0214 |
3.8030 |
3.5527 |
2.9736 |
1.7343 |
| H9 |
1.7648 |
1.0096 |
3.6325 |
2.0415 |
3.1823 |
4.5927 |
4.7105 |
4.0214 |
| 2.2902 |
4.2156 |
5.6323 |
5.6511 |
| H10 |
2.9954 |
2.0540 |
4.8134 |
1.1041 |
2.0363 |
5.2840 |
4.7829 |
3.8030 |
2.2902 |
| 5.6819 |
6.3726 |
5.5058 |
| H11 |
2.7085 |
3.7287 |
1.0197 |
4.6805 |
4.7763 |
1.9014 |
3.1686 |
3.5527 |
4.2156 |
5.6819 |
| 2.2458 |
3.9366 |
| H12 |
3.8732 |
4.8327 |
2.1068 |
5.2694 |
4.8076 |
1.0960 |
2.0583 |
2.9736 |
5.6323 |
6.3726 |
2.2458 |
| 2.2990 |
| H13 |
4.0341 |
4.6635 |
3.2051 |
4.4743 |
3.5487 |
2.0392 |
1.0085 |
1.7343 |
5.6511 |
5.5058 |
3.9366 |
2.2990 |
|
Maximum atom distance is 6.3726Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.654 |
|
N3 |
C6 |
N7 |
122.739 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.850 |
|
H1 |
N2 |
H9 |
119.563 |
|
H1 |
N3 |
C6 |
120.390 |
|
H1 |
N3 |
H11 |
129.486 |
|
N2 |
H1 |
N3 |
173.317 |
|
N2 |
C4 |
H10 |
113.665 |
|
N3 |
C6 |
H12 |
123.397 |
|
C4 |
N2 |
H9 |
119.584 |
|
C4 |
O5 |
H8 |
118.746 |
|
O5 |
C4 |
H10 |
120.682 |
|
O5 |
H8 |
N7 |
177.859 |
|
C6 |
N3 |
H11 |
109.935 |
|
C6 |
N7 |
H8 |
119.000 |
|
C6 |
N7 |
H13 |
118.534 |
|
N7 |
C6 |
H12 |
113.822 |
|
H8 |
N7 |
H13 |
117.105 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.