|
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
MP2/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.5698 |
1.2224 |
0.0343 |
|
-0.5375 |
1.2371 |
0.0273 |
| N2 |
1.5823 |
1.0985 |
0.0400 |
|
-1.5530 |
1.1400 |
0.0277 |
| N3 |
-1.4778 |
1.1884 |
-0.0212 |
|
1.5088 |
1.1490 |
-0.0166 |
| C4 |
2.1210 |
-0.1364 |
-0.0102 |
|
-2.1237 |
-0.0805 |
-0.0217 |
| O5 |
1.4994 |
-1.1895 |
-0.0627 |
|
-1.5299 |
-1.1498 |
-0.0674 |
| C6 |
-2.1267 |
0.0756 |
-0.0318 |
|
2.1281 |
0.0194 |
-0.0201 |
| N7 |
-1.5351 |
-1.1364 |
0.1098 |
|
1.5039 |
-1.1762 |
0.1219 |
| H8 |
-0.5246 |
-1.2034 |
0.0612 |
|
0.4923 |
-1.2166 |
0.0679 |
| H9 |
2.1756 |
1.9075 |
0.0852 |
|
-2.1250 |
1.9645 |
0.0671 |
| H10 |
3.2278 |
-0.1277 |
0.0000 |
|
-3.2300 |
-0.0425 |
-0.0177 |
| H11 |
-2.1145 |
1.9727 |
-0.0973 |
|
2.1663 |
1.9159 |
-0.0916 |
| H12 |
-3.2192 |
0.0166 |
-0.1204 |
|
3.2192 |
-0.0687 |
-0.1024 |
| H13 |
-2.0624 |
-1.9608 |
-0.1100 |
|
2.0105 |
-2.0148 |
-0.0924 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0201 |
2.0487 |
2.0626 |
2.5867 |
2.9309 |
3.1623 |
2.6613 |
1.7466 |
2.9814 |
2.7903 |
3.9793 |
4.1330 |
| N2 |
1.0201 |
| 3.0621 |
1.3482 |
2.2918 |
3.8481 |
3.8364 |
3.1206 |
1.0043 |
2.0524 |
3.8012 |
4.9246 |
4.7609 |
| N3 |
2.0487 |
3.0621 |
| 3.8349 |
3.8106 |
1.2882 |
2.3292 |
2.5761 |
3.7251 |
4.8862 |
1.0130 |
2.1013 |
3.2042 |
| C4 |
2.0626 |
1.3482 |
3.8349 |
|
1.2239 |
4.2530 |
3.7922 |
2.8535 |
2.0469 |
1.1069 |
4.7323 |
5.3435 |
4.5650 |
| O5 |
2.5867 |
2.2918 |
3.8106 |
1.2239 |
| 3.8406 |
3.0399 |
2.0279 |
3.1734 |
2.0294 |
4.8022 |
4.8707 |
3.6447 |
| C6 |
2.9309 |
3.8481 |
1.2882 |
4.2530 |
3.8406 |
|
1.3562 |
2.0521 |
4.6775 |
5.3584 |
1.8982 |
1.0977 |
2.0389 |
| N7 |
3.1623 |
3.8364 |
2.3292 |
3.7922 |
3.0399 |
1.3562 |
|
1.0139 |
4.7995 |
4.8697 |
3.1694 |
2.0540 |
1.0030 |
| H8 |
2.6613 |
3.1206 |
2.5761 |
2.8535 |
2.0279 |
2.0521 |
1.0139 |
| 4.1194 |
3.9040 |
3.5553 |
2.9635 |
1.7228 |
| H9 |
1.7466 |
1.0043 |
3.7251 |
2.0469 |
3.1734 |
4.6775 |
4.7995 |
4.1194 |
| 2.2927 |
4.2945 |
5.7203 |
5.7413 |
| H10 |
2.9814 |
2.0524 |
4.8862 |
1.1069 |
2.0294 |
5.3584 |
4.8697 |
3.9040 |
2.2927 |
| 5.7411 |
6.4497 |
5.5998 |
| H11 |
2.7903 |
3.8012 |
1.0130 |
4.7323 |
4.8022 |
1.8982 |
3.1694 |
3.5553 |
4.2945 |
5.7411 |
| 2.2467 |
3.9338 |
| H12 |
3.9793 |
4.9246 |
2.1013 |
5.3435 |
4.8707 |
1.0977 |
2.0540 |
2.9635 |
5.7203 |
6.4497 |
2.2467 |
| 2.2909 |
| H13 |
4.1330 |
4.7609 |
3.2042 |
4.5650 |
3.6447 |
2.0389 |
1.0030 |
1.7228 |
5.7413 |
5.5998 |
3.9338 |
2.2909 |
|
Maximum atom distance is 6.4497Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.932 |
|
N3 |
C6 |
N7 |
123.469 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.504 |
|
H1 |
N2 |
H9 |
119.261 |
|
H1 |
N3 |
C6 |
121.197 |
|
H1 |
N3 |
H11 |
128.122 |
|
N2 |
H1 |
N3 |
171.979 |
|
N2 |
C4 |
H10 |
113.075 |
|
N3 |
C6 |
H12 |
123.261 |
|
C4 |
N2 |
H9 |
120.235 |
|
C4 |
O5 |
H8 |
120.671 |
|
O5 |
C4 |
H10 |
120.993 |
|
O5 |
H8 |
N7 |
175.756 |
|
C6 |
N3 |
H11 |
110.586 |
|
C6 |
N7 |
H8 |
119.260 |
|
C6 |
N7 |
H13 |
118.837 |
|
N7 |
C6 |
H12 |
113.236 |
|
H8 |
N7 |
H13 |
117.339 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.