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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
HF/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.6158 |
1.2159 |
0.0185 |
|
-1.0453 |
-0.8746 |
0.0185 |
| N2 |
1.6127 |
1.0753 |
0.0199 |
|
-1.9060 |
-0.3523 |
0.0199 |
| N3 |
-1.4647 |
1.1767 |
-0.0076 |
|
0.8822 |
-1.6589 |
-0.0076 |
| C4 |
2.1190 |
-0.1561 |
-0.0055 |
|
-1.8858 |
0.9789 |
-0.0055 |
| O5 |
1.4791 |
-1.1698 |
-0.0352 |
|
-0.8981 |
1.6582 |
-0.0352 |
| C6 |
-2.1207 |
0.0976 |
-0.0192 |
|
1.9104 |
-0.9257 |
-0.0192 |
| N7 |
-1.5627 |
-1.1201 |
0.0639 |
|
1.8777 |
0.4133 |
0.0639 |
| H8 |
-0.5676 |
-1.2217 |
0.0363 |
|
1.0033 |
0.8990 |
0.0363 |
| H9 |
2.2179 |
1.8591 |
0.0498 |
|
-2.7712 |
-0.8341 |
0.0498 |
| H10 |
3.2101 |
-0.1838 |
0.0020 |
|
-2.8776 |
1.4345 |
0.0020 |
| H11 |
-2.0723 |
1.9681 |
-0.0575 |
|
1.1285 |
-2.6257 |
-0.0575 |
| H12 |
-3.2029 |
0.0745 |
-0.0812 |
|
2.9141 |
-1.3312 |
-0.0812 |
| H13 |
-2.1218 |
-1.9251 |
-0.0721 |
|
2.7089 |
0.9326 |
-0.0721 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0068 |
2.0811 |
2.0354 |
2.5377 |
2.9564 |
3.1944 |
2.7097 |
1.7266 |
2.9478 |
2.7924 |
3.9868 |
4.1675 |
| N2 |
1.0068 |
| 3.0793 |
1.3317 |
2.2498 |
3.8595 |
3.8607 |
3.1671 |
0.9907 |
2.0340 |
3.7925 |
4.9195 |
4.7914 |
| N3 |
2.0811 |
3.0793 |
| 3.8236 |
3.7648 |
1.2629 |
2.3000 |
2.5611 |
3.7457 |
4.8688 |
0.9990 |
2.0595 |
3.1713 |
| C4 |
2.0354 |
1.3317 |
3.8236 |
|
1.1991 |
4.2473 |
3.8064 |
2.8905 |
2.0184 |
1.0914 |
4.6992 |
5.3274 |
4.5955 |
| O5 |
2.5377 |
2.2498 |
3.7648 |
1.1991 |
| 3.8164 |
3.0438 |
2.0486 |
3.1189 |
1.9924 |
4.7392 |
4.8447 |
3.6795 |
| C6 |
2.9564 |
3.8595 |
1.2629 |
4.2473 |
3.8164 |
|
1.3420 |
2.0386 |
4.6830 |
5.3382 |
1.8716 |
1.0842 |
2.0233 |
| N7 |
3.1944 |
3.8607 |
2.3000 |
3.8064 |
3.0438 |
1.3420 |
|
1.0006 |
4.8133 |
4.8641 |
3.1323 |
2.0343 |
0.9895 |
| H8 |
2.7097 |
3.1671 |
2.5611 |
2.8905 |
2.0486 |
2.0386 |
1.0006 |
| 4.1533 |
3.9178 |
3.5282 |
2.9392 |
1.7094 |
| H9 |
1.7266 |
0.9907 |
3.7457 |
2.0184 |
3.1189 |
4.6830 |
4.8133 |
4.1533 |
| 2.2716 |
4.2929 |
5.7084 |
5.7591 |
| H10 |
2.9478 |
2.0340 |
4.8688 |
1.0914 |
1.9924 |
5.3382 |
4.8641 |
3.9178 |
2.2716 |
| 5.7042 |
6.4187 |
5.6095 |
| H11 |
2.7924 |
3.7925 |
0.9990 |
4.6992 |
4.7392 |
1.8716 |
3.1323 |
3.5282 |
4.2929 |
5.7042 |
| 2.2056 |
3.8935 |
| H12 |
3.9868 |
4.9195 |
2.0595 |
5.3274 |
4.8447 |
1.0842 |
2.0343 |
2.9392 |
5.7084 |
6.4187 |
2.2056 |
| 2.2731 |
| H13 |
4.1675 |
4.7914 |
3.1713 |
4.5955 |
3.6795 |
2.0233 |
0.9895 |
1.7094 |
5.7591 |
5.6095 |
3.8935 |
2.2731 |
|
Maximum atom distance is 6.4187Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.402 |
|
N3 |
C6 |
N7 |
123.972 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.369 |
|
H1 |
N2 |
H9 |
119.630 |
|
H1 |
N3 |
C6 |
122.374 |
|
H1 |
N3 |
H11 |
126.426 |
|
N2 |
H1 |
N3 |
170.873 |
|
N2 |
C4 |
H10 |
113.791 |
|
N3 |
C6 |
H12 |
122.489 |
|
C4 |
N2 |
H9 |
119.998 |
|
C4 |
O5 |
H8 |
123.620 |
|
O5 |
C4 |
H10 |
120.808 |
|
O5 |
H8 |
N7 |
172.707 |
|
C6 |
N3 |
H11 |
111.135 |
|
C6 |
N7 |
H8 |
120.261 |
|
C6 |
N7 |
H13 |
119.647 |
|
N7 |
C6 |
H12 |
113.531 |
|
H8 |
N7 |
H13 |
118.394 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.