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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
B3LYP_cp_opt/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.3956 |
1.2105 |
-0.0001 |
|
-0.4288 |
1.1992 |
0.0006 |
| N2 |
1.4534 |
1.1059 |
-0.0000 |
|
-1.4833 |
1.0655 |
-0.0027 |
| N3 |
-1.3659 |
1.1877 |
0.0000 |
|
1.3327 |
1.2248 |
0.0060 |
| C4 |
2.0202 |
-0.1157 |
0.0000 |
|
-2.0162 |
-0.1713 |
-0.0063 |
| O5 |
1.4074 |
-1.2067 |
-0.0001 |
|
-1.3736 |
-1.2450 |
-0.0062 |
| C6 |
-2.0244 |
0.0694 |
0.0000 |
|
2.0217 |
0.1252 |
0.0063 |
| N7 |
-1.4208 |
-1.1429 |
-0.0000 |
|
1.4518 |
-1.1034 |
0.0025 |
| H8 |
-0.3842 |
-1.2194 |
-0.0001 |
|
0.4177 |
-1.2083 |
-0.0008 |
| H9 |
2.0431 |
1.9311 |
0.0001 |
|
-2.0955 |
1.8741 |
-0.0031 |
| H10 |
3.1238 |
-0.0785 |
0.0001 |
|
-3.1204 |
-0.1645 |
-0.0094 |
| H11 |
-1.9812 |
2.0103 |
0.0001 |
|
1.9251 |
2.0641 |
0.0092 |
| H12 |
-3.1188 |
0.0081 |
0.0001 |
|
3.1174 |
0.0940 |
0.0095 |
| H13 |
-1.9784 |
-1.9861 |
0.0000 |
|
2.0324 |
-1.9309 |
0.0029 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0629 |
1.7616 |
2.0972 |
2.6204 |
2.6756 |
2.9729 |
2.5520 |
1.7982 |
3.0174 |
2.5077 |
3.7144 |
3.9818 |
| N2 |
1.0629 |
| 2.8204 |
1.3467 |
2.3130 |
3.6290 |
3.6494 |
2.9638 |
1.0143 |
2.0477 |
3.5516 |
4.7021 |
4.6193 |
| N3 |
1.7616 |
2.8204 |
| 3.6283 |
3.6639 |
1.2977 |
2.3312 |
2.5995 |
3.4891 |
4.6648 |
1.0273 |
2.1128 |
3.2323 |
| C4 |
2.0972 |
1.3467 |
3.6283 |
|
1.2513 |
4.0489 |
3.5911 |
2.6456 |
2.0470 |
1.1042 |
4.5311 |
5.1405 |
4.4144 |
| O5 |
2.6204 |
2.3130 |
3.6639 |
1.2513 |
| 3.6614 |
2.8290 |
1.7917 |
3.2015 |
2.0539 |
4.6724 |
4.6864 |
3.4744 |
| C6 |
2.6756 |
3.6290 |
1.2977 |
4.0489 |
3.6614 |
|
1.3543 |
2.0860 |
4.4734 |
5.1503 |
1.9414 |
1.0961 |
2.0561 |
| N7 |
2.9729 |
3.6494 |
2.3312 |
3.5911 |
2.8290 |
1.3543 |
|
1.0394 |
4.6313 |
4.6676 |
3.2026 |
2.0513 |
1.0109 |
| H8 |
2.5520 |
2.9638 |
2.5995 |
2.6456 |
1.7917 |
2.0860 |
1.0394 |
| 3.9772 |
3.6889 |
3.6030 |
2.9974 |
1.7690 |
| H9 |
1.7982 |
1.0143 |
3.4891 |
2.0470 |
3.2015 |
4.4734 |
4.6313 |
3.9772 |
| 2.2818 |
4.0251 |
5.5085 |
5.6140 |
| H10 |
3.0174 |
2.0477 |
4.6648 |
1.1042 |
2.0539 |
5.1503 |
4.6676 |
3.6889 |
2.2818 |
| 5.5158 |
6.2432 |
5.4471 |
| H11 |
2.5077 |
3.5516 |
1.0273 |
4.5311 |
4.6724 |
1.9414 |
3.2026 |
3.6030 |
4.0251 |
5.5158 |
| 2.3028 |
3.9965 |
| H12 |
3.7144 |
4.7021 |
2.1128 |
5.1405 |
4.6864 |
1.0961 |
2.0513 |
2.9974 |
5.5085 |
6.2432 |
2.3028 |
| 2.2973 |
| H13 |
3.9818 |
4.6193 |
3.2323 |
4.4144 |
3.4744 |
2.0561 |
1.0109 |
1.7690 |
5.6140 |
5.4471 |
3.9965 |
2.2973 |
|
Maximum atom distance is 6.2432Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.787 |
|
N3 |
C6 |
N7 |
123.037 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.539 |
|
H1 |
N2 |
H9 |
119.904 |
|
H1 |
N3 |
C6 |
121.239 |
|
H1 |
N3 |
H11 |
126.050 |
|
N2 |
H1 |
N3 |
173.608 |
|
N2 |
C4 |
H10 |
112.960 |
|
N3 |
C6 |
H12 |
123.700 |
|
C4 |
N2 |
H9 |
119.558 |
|
C4 |
O5 |
H8 |
119.729 |
|
O5 |
C4 |
H10 |
121.253 |
|
O5 |
H8 |
N7 |
175.373 |
|
C6 |
N3 |
H11 |
112.711 |
|
C6 |
N7 |
H8 |
120.687 |
|
C6 |
N7 |
H13 |
120.057 |
|
N7 |
C6 |
H12 |
113.262 |
|
H8 |
N7 |
H13 |
119.255 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.