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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
B3LYPultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0374 |
-1.3062 |
0.0000 |
|
0.4533 |
1.2256 |
0.0000 |
| N2 |
-1.0420 |
-1.5482 |
0.0000 |
|
1.4825 |
1.1335 |
0.0000 |
| N3 |
1.7436 |
-0.6196 |
0.0000 |
|
-1.4538 |
1.1448 |
0.0000 |
| C4 |
-1.9804 |
-0.5934 |
0.0000 |
|
2.0662 |
-0.0713 |
0.0000 |
| O5 |
-1.7649 |
0.6136 |
0.0000 |
|
1.4759 |
-1.1459 |
0.0000 |
| C6 |
1.9633 |
0.6469 |
0.0000 |
|
-2.0671 |
0.0151 |
0.0000 |
| N7 |
0.9835 |
1.5684 |
0.0000 |
|
-1.4336 |
-1.1714 |
0.0000 |
| H8 |
0.0000 |
1.2914 |
0.0000 |
|
-0.4131 |
-1.2235 |
0.0000 |
| H9 |
-1.3231 |
-2.5125 |
0.0000 |
|
2.0573 |
1.9572 |
0.0000 |
| H10 |
-3.0121 |
-0.9816 |
0.0000 |
|
3.1678 |
-0.0335 |
0.0000 |
| H11 |
2.6121 |
-1.1397 |
0.0000 |
|
-2.1103 |
1.9155 |
0.0000 |
| H12 |
2.9697 |
1.0718 |
0.0000 |
|
-3.1565 |
-0.0655 |
0.0000 |
| H13 |
1.2165 |
2.5425 |
0.0000 |
|
-1.9659 |
-2.0198 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0333 |
1.9088 |
2.0696 |
2.5826 |
2.7960 |
3.0506 |
2.5979 |
1.7629 |
2.9923 |
2.6548 |
3.8338 |
4.0479 |
| N2 |
1.0333 |
| 2.9363 |
1.3387 |
2.2794 |
3.7216 |
3.7169 |
3.0247 |
1.0045 |
2.0499 |
3.6769 |
4.7914 |
4.6727 |
| N3 |
1.9088 |
2.9363 |
| 3.7241 |
3.7189 |
1.2854 |
2.3163 |
2.5869 |
3.6038 |
4.7695 |
1.0123 |
2.0890 |
3.2058 |
| C4 |
2.0696 |
1.3387 |
3.7241 |
|
1.2261 |
4.1342 |
3.6686 |
2.7340 |
2.0285 |
1.1023 |
4.6249 |
5.2227 |
4.4782 |
| O5 |
2.5826 |
2.2794 |
3.7189 |
1.2261 |
| 3.7284 |
2.9095 |
1.8906 |
3.1571 |
2.0249 |
4.7151 |
4.7567 |
3.5510 |
| C6 |
2.7960 |
3.7216 |
1.2854 |
4.1342 |
3.7284 |
|
1.3450 |
2.0664 |
4.5588 |
5.2351 |
1.9008 |
1.0924 |
2.0374 |
| N7 |
3.0506 |
3.7169 |
2.3163 |
3.6686 |
2.9095 |
1.3450 |
|
1.0218 |
4.6876 |
4.7400 |
3.1601 |
2.0473 |
1.0016 |
| H8 |
2.5979 |
3.0247 |
2.5869 |
2.7340 |
1.8906 |
2.0664 |
1.0218 |
| 4.0274 |
3.7735 |
3.5684 |
2.9778 |
1.7451 |
| H9 |
1.7629 |
1.0045 |
3.6038 |
2.0285 |
3.1571 |
4.5588 |
4.6876 |
4.0274 |
| 2.2795 |
4.1678 |
5.5924 |
5.6571 |
| H10 |
2.9923 |
2.0499 |
4.7695 |
1.1023 |
2.0249 |
5.2351 |
4.7400 |
3.7735 |
2.2795 |
| 5.6264 |
6.3244 |
5.5046 |
| H11 |
2.6548 |
3.6769 |
1.0123 |
4.6249 |
4.7151 |
1.9008 |
3.1601 |
3.5684 |
4.1678 |
5.6264 |
| 2.2403 |
3.9379 |
| H12 |
3.8338 |
4.7914 |
2.0890 |
5.2227 |
4.7567 |
1.0924 |
2.0473 |
2.9778 |
5.5924 |
6.3244 |
2.2403 |
| 2.2883 |
| H13 |
4.0479 |
4.6727 |
3.2058 |
4.4782 |
3.5510 |
2.0374 |
1.0016 |
1.7451 |
5.6571 |
5.5046 |
3.9379 |
2.2883 |
|
Maximum atom distance is 6.3244Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.369 |
|
N3 |
C6 |
N7 |
123.402 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.967 |
|
H1 |
N2 |
H9 |
119.790 |
|
H1 |
N3 |
C6 |
120.924 |
|
H1 |
N3 |
H11 |
127.999 |
|
N2 |
H1 |
N3 |
172.456 |
|
N2 |
C4 |
H10 |
113.886 |
|
N3 |
C6 |
H12 |
122.731 |
|
C4 |
N2 |
H9 |
119.242 |
|
C4 |
O5 |
H8 |
121.133 |
|
O5 |
C4 |
H10 |
120.746 |
|
O5 |
H8 |
N7 |
174.722 |
|
C6 |
N3 |
H11 |
111.077 |
|
C6 |
N7 |
H8 |
121.026 |
|
C6 |
N7 |
H13 |
119.791 |
|
N7 |
C6 |
H12 |
113.867 |
|
H8 |
N7 |
H13 |
119.183 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.