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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
PBEPBE/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0257 |
-1.2836 |
0.0000 |
|
0.3850 |
1.2247 |
0.0000 |
| N2 |
-1.0542 |
-1.5050 |
0.0000 |
|
1.4343 |
1.1485 |
0.0000 |
| N3 |
1.7047 |
-0.6888 |
0.0000 |
|
-1.4427 |
1.1397 |
0.0000 |
| C4 |
-1.9767 |
-0.5290 |
0.0000 |
|
2.0457 |
-0.0472 |
0.0000 |
| O5 |
-1.7378 |
0.6842 |
0.0000 |
|
1.4758 |
-1.1446 |
0.0000 |
| C6 |
1.9629 |
0.5815 |
0.0000 |
|
-2.0472 |
-0.0070 |
0.0000 |
| N7 |
1.0036 |
1.5284 |
0.0000 |
|
-1.3924 |
-1.1851 |
0.0000 |
| H8 |
0.0000 |
1.2715 |
0.0000 |
|
-0.3570 |
-1.2204 |
0.0000 |
| H9 |
-1.3637 |
-2.4697 |
0.0000 |
|
2.0022 |
1.9876 |
0.0000 |
| H10 |
-3.0260 |
-0.9003 |
0.0000 |
|
3.1570 |
0.0145 |
0.0000 |
| H11 |
2.5673 |
-1.2344 |
0.0000 |
|
-2.1175 |
1.9055 |
0.0000 |
| H12 |
2.9892 |
0.9829 |
0.0000 |
|
-3.1449 |
-0.1041 |
0.0000 |
| H13 |
1.2651 |
2.5036 |
0.0000 |
|
-1.9171 |
-2.0477 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0520 |
1.8297 |
2.0918 |
2.6084 |
2.7264 |
2.9944 |
2.5553 |
1.7880 |
3.0246 |
2.5934 |
3.7718 |
4.0011 |
| N2 |
1.0520 |
| 2.8770 |
1.3430 |
2.2935 |
3.6683 |
3.6655 |
2.9699 |
1.0132 |
2.0625 |
3.6315 |
4.7475 |
4.6312 |
| N3 |
1.8297 |
2.8770 |
| 3.6848 |
3.7062 |
1.2963 |
2.3254 |
2.5979 |
3.5477 |
4.7354 |
1.0206 |
2.1082 |
3.2225 |
| C4 |
2.0918 |
1.3430 |
3.6848 |
|
1.2365 |
4.0932 |
3.6215 |
2.6738 |
2.0353 |
1.1130 |
4.5984 |
5.1910 |
4.4391 |
| O5 |
2.6084 |
2.2935 |
3.7062 |
1.2365 |
| 3.7022 |
2.8685 |
1.8344 |
3.1761 |
2.0420 |
4.7133 |
4.7365 |
3.5110 |
| C6 |
2.7264 |
3.6683 |
1.2963 |
4.0932 |
3.7022 |
|
1.3479 |
2.0807 |
4.5140 |
5.2043 |
1.9138 |
1.1020 |
2.0449 |
| N7 |
2.9944 |
3.6655 |
2.3254 |
3.6215 |
2.8685 |
1.3479 |
|
1.0360 |
4.6464 |
4.7049 |
3.1745 |
2.0591 |
1.0096 |
| H8 |
2.5553 |
2.9699 |
2.5979 |
2.6738 |
1.8344 |
2.0807 |
1.0360 |
| 3.9821 |
3.7247 |
3.5876 |
3.0031 |
1.7659 |
| H9 |
1.7880 |
1.0132 |
3.5477 |
2.0353 |
3.1761 |
4.5140 |
4.6464 |
3.9821 |
| 2.2862 |
4.1205 |
5.5559 |
5.6253 |
| H10 |
3.0246 |
2.0625 |
4.7354 |
1.1130 |
2.0420 |
5.2043 |
4.7049 |
3.7247 |
2.2862 |
| 5.6032 |
6.3031 |
5.4771 |
| H11 |
2.5934 |
3.6315 |
1.0206 |
4.5984 |
4.7133 |
1.9138 |
3.1745 |
3.5876 |
4.1205 |
5.6032 |
| 2.2571 |
3.9583 |
| H12 |
3.7718 |
4.7475 |
2.1082 |
5.1910 |
4.7365 |
1.1020 |
2.0591 |
3.0031 |
5.5559 |
6.3031 |
2.2571 |
| 2.2990 |
| H13 |
4.0011 |
4.6312 |
3.2225 |
4.4391 |
3.5110 |
2.0449 |
1.0096 |
1.7659 |
5.6253 |
5.4771 |
3.9583 |
2.2990 |
|
Maximum atom distance is 6.3031Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.475 |
|
N3 |
C6 |
N7 |
123.135 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
121.236 |
|
H1 |
N2 |
H9 |
119.937 |
|
H1 |
N3 |
C6 |
120.460 |
|
H1 |
N3 |
H11 |
128.720 |
|
N2 |
H1 |
N3 |
173.183 |
|
N2 |
C4 |
H10 |
113.902 |
|
N3 |
C6 |
H12 |
122.852 |
|
C4 |
N2 |
H9 |
118.827 |
|
C4 |
O5 |
H8 |
119.812 |
|
O5 |
C4 |
H10 |
120.623 |
|
O5 |
H8 |
N7 |
175.680 |
|
C6 |
N3 |
H11 |
110.820 |
|
C6 |
N7 |
H8 |
121.019 |
|
C6 |
N7 |
H13 |
119.621 |
|
N7 |
C6 |
H12 |
114.012 |
|
H8 |
N7 |
H13 |
119.360 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.