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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_cp_opt/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.0371 |
-1.3074 |
0.0000 |
|
0.4575 |
1.2253 |
0.0000 |
| N2 |
-1.0411 |
-1.5507 |
0.0000 |
|
1.4863 |
1.1312 |
0.0000 |
| N3 |
1.7459 |
-0.6160 |
0.0000 |
|
-1.4532 |
1.1470 |
0.0000 |
| C4 |
-1.9811 |
-0.5975 |
0.0000 |
|
2.0679 |
-0.0747 |
0.0000 |
| O5 |
-1.7678 |
0.6098 |
0.0000 |
|
1.4759 |
-1.1483 |
0.0000 |
| C6 |
1.9640 |
0.6508 |
0.0000 |
|
-2.0689 |
0.0187 |
0.0000 |
| N7 |
0.9831 |
1.5712 |
0.0000 |
|
-1.4380 |
-1.1693 |
0.0000 |
| H8 |
0.0000 |
1.2932 |
0.0000 |
|
-0.4178 |
-1.2238 |
0.0000 |
| H9 |
-1.3206 |
-2.5155 |
0.0000 |
|
2.0626 |
1.9539 |
0.0000 |
| H10 |
-3.0120 |
-0.9876 |
0.0000 |
|
3.1695 |
-0.0386 |
0.0000 |
| H11 |
2.6152 |
-1.1349 |
0.0000 |
|
-2.1082 |
1.9190 |
0.0000 |
| H12 |
2.9697 |
1.0769 |
0.0000 |
|
-3.1584 |
-0.0596 |
0.0000 |
| H13 |
1.2149 |
2.5456 |
0.0000 |
|
-1.9722 |
-2.0165 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0331 |
1.9123 |
2.0696 |
2.5829 |
2.7997 |
3.0540 |
2.6008 |
1.7627 |
2.9921 |
2.6578 |
3.8374 |
4.0513 |
| N2 |
1.0331 |
| 2.9396 |
1.3388 |
2.2795 |
3.7252 |
3.7207 |
3.0285 |
1.0045 |
2.0498 |
3.6798 |
4.7949 |
4.6765 |
| N3 |
1.9123 |
2.9396 |
| 3.7270 |
3.7214 |
1.2854 |
2.3164 |
2.5871 |
3.6072 |
4.7723 |
1.0124 |
2.0890 |
3.2059 |
| C4 |
2.0696 |
1.3388 |
3.7270 |
|
1.2260 |
4.1378 |
3.6728 |
2.7385 |
2.0286 |
1.1022 |
4.6276 |
5.2263 |
4.4826 |
| O5 |
2.5829 |
2.2795 |
3.7214 |
1.2260 |
| 3.7320 |
2.9140 |
1.8953 |
3.1572 |
2.0248 |
4.7175 |
4.7605 |
3.5558 |
| C6 |
2.7997 |
3.7252 |
1.2854 |
4.1378 |
3.7320 |
|
1.3451 |
2.0664 |
4.5622 |
5.2387 |
1.9007 |
1.0923 |
2.0375 |
| N7 |
3.0540 |
3.7207 |
2.3164 |
3.6728 |
2.9140 |
1.3451 |
|
1.0217 |
4.6913 |
4.7443 |
3.1602 |
2.0472 |
1.0016 |
| H8 |
2.6008 |
3.0285 |
2.5871 |
2.7385 |
1.8953 |
2.0664 |
1.0217 |
| 4.0312 |
3.7781 |
3.5686 |
2.9776 |
1.7449 |
| H9 |
1.7627 |
1.0045 |
3.6072 |
2.0286 |
3.1572 |
4.5622 |
4.6913 |
4.0312 |
| 2.2793 |
4.1709 |
5.5958 |
5.6607 |
| H10 |
2.9921 |
2.0498 |
4.7723 |
1.1022 |
2.0248 |
5.2387 |
4.7443 |
3.7781 |
2.2793 |
| 5.6291 |
6.3280 |
5.5091 |
| H11 |
2.6578 |
3.6798 |
1.0124 |
4.6276 |
4.7175 |
1.9007 |
3.1602 |
3.5686 |
4.1709 |
5.6291 |
| 2.2401 |
3.9379 |
| H12 |
3.8374 |
4.7949 |
2.0890 |
5.2263 |
4.7605 |
1.0923 |
2.0472 |
2.9776 |
5.5958 |
6.3280 |
2.2401 |
| 2.2883 |
| H13 |
4.0513 |
4.6765 |
3.2059 |
4.4826 |
3.5558 |
2.0375 |
1.0016 |
1.7449 |
5.6607 |
5.5091 |
3.9379 |
2.2883 |
|
Maximum atom distance is 6.3280Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.382 |
|
N3 |
C6 |
N7 |
123.412 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.973 |
|
H1 |
N2 |
H9 |
119.783 |
|
H1 |
N3 |
C6 |
120.964 |
|
H1 |
N3 |
H11 |
127.969 |
|
N2 |
H1 |
N3 |
172.430 |
|
N2 |
C4 |
H10 |
113.870 |
|
N3 |
C6 |
H12 |
122.732 |
|
C4 |
N2 |
H9 |
119.244 |
|
C4 |
O5 |
H8 |
121.153 |
|
O5 |
C4 |
H10 |
120.747 |
|
O5 |
H8 |
N7 |
174.657 |
|
C6 |
N3 |
H11 |
111.067 |
|
C6 |
N7 |
H8 |
121.029 |
|
C6 |
N7 |
H13 |
119.799 |
|
N7 |
C6 |
H12 |
113.856 |
|
H8 |
N7 |
H13 |
119.172 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.