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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/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4756 |
1.2130 |
0.0180 |
|
-0.8012 |
-1.0275 |
0.0180 |
| N2 |
1.5066 |
1.1037 |
0.0226 |
|
-1.7584 |
-0.6292 |
0.0226 |
| N3 |
-1.4407 |
1.1820 |
-0.0118 |
|
1.0446 |
-1.5432 |
-0.0118 |
| C4 |
2.0740 |
-0.1160 |
-0.0049 |
|
-1.9552 |
0.7016 |
-0.0049 |
| O5 |
1.4717 |
-1.1874 |
-0.0449 |
|
-1.0728 |
1.5572 |
-0.0449 |
| C6 |
-2.0782 |
0.0607 |
-0.0233 |
|
1.9749 |
-0.6497 |
-0.0233 |
| N7 |
-1.4655 |
-1.1416 |
0.0831 |
|
1.7298 |
0.6772 |
0.0831 |
| H8 |
-0.4421 |
-1.1995 |
0.0407 |
|
0.7653 |
1.0240 |
0.0407 |
| H9 |
2.0920 |
1.9250 |
0.0641 |
|
-2.5534 |
-1.2499 |
0.0641 |
| H10 |
3.1812 |
-0.0831 |
0.0102 |
|
-3.0260 |
0.9851 |
0.0102 |
| H11 |
-2.0947 |
1.9606 |
-0.0666 |
|
1.4500 |
-2.4757 |
-0.0666 |
| H12 |
-3.1713 |
-0.0132 |
-0.0942 |
|
3.0438 |
-0.8900 |
-0.0942 |
| H13 |
-1.9922 |
-1.9804 |
-0.1006 |
|
2.4735 |
1.3314 |
-0.1006 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0368 |
1.9168 |
2.0789 |
2.5997 |
2.8020 |
3.0523 |
2.5813 |
1.7669 |
3.0000 |
2.6782 |
3.8491 |
4.0376 |
| N2 |
1.0368 |
| 2.9485 |
1.3455 |
2.2924 |
3.7337 |
3.7253 |
3.0170 |
1.0095 |
2.0525 |
3.7029 |
4.8107 |
4.6657 |
| N3 |
1.9168 |
2.9485 |
| 3.7468 |
3.7546 |
1.2899 |
2.3257 |
2.5829 |
3.6108 |
4.7919 |
1.0183 |
2.1048 |
3.2113 |
| C4 |
2.0789 |
1.3455 |
3.7468 |
|
1.2298 |
4.1560 |
3.6862 |
2.7399 |
2.0423 |
1.1077 |
4.6577 |
5.2471 |
4.4743 |
| O5 |
2.5997 |
2.2924 |
3.7546 |
1.2298 |
| 3.7630 |
2.9404 |
1.9158 |
3.1755 |
2.0359 |
4.7571 |
4.7894 |
3.5540 |
| C6 |
2.8020 |
3.7337 |
1.2899 |
4.1560 |
3.7630 |
|
1.3536 |
2.0661 |
4.5688 |
5.2615 |
1.9004 |
1.0978 |
2.0444 |
| N7 |
3.0523 |
3.7253 |
2.3257 |
3.6862 |
2.9404 |
1.3536 |
|
1.0259 |
4.6968 |
4.7663 |
3.1689 |
2.0529 |
1.0074 |
| H8 |
2.5813 |
3.0170 |
2.5829 |
2.7399 |
1.9158 |
2.0661 |
1.0259 |
| 4.0231 |
3.7916 |
3.5677 |
2.9789 |
1.7414 |
| H9 |
1.7669 |
1.0095 |
3.6108 |
2.0423 |
3.1755 |
4.5688 |
4.6968 |
4.0231 |
| 2.2851 |
4.1889 |
5.6110 |
5.6533 |
| H10 |
3.0000 |
2.0525 |
4.7919 |
1.1077 |
2.0359 |
5.2615 |
4.7663 |
3.7916 |
2.2851 |
| 5.6584 |
6.3537 |
5.5115 |
| H11 |
2.6782 |
3.7029 |
1.0183 |
4.6577 |
4.7571 |
1.9004 |
3.1689 |
3.5677 |
4.1889 |
5.6584 |
| 2.2484 |
3.9424 |
| H12 |
3.8491 |
4.8107 |
2.1048 |
5.2471 |
4.7894 |
1.0978 |
2.0529 |
2.9789 |
5.6110 |
6.3537 |
2.2484 |
| 2.2935 |
| H13 |
4.0376 |
4.6657 |
3.2113 |
4.4743 |
3.5540 |
2.0444 |
1.0074 |
1.7414 |
5.6533 |
5.5115 |
3.9424 |
2.2935 |
|
Maximum atom distance is 6.3537Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.723 |
|
N3 |
C6 |
N7 |
123.210 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.990 |
|
H1 |
N2 |
H9 |
119.409 |
|
H1 |
N3 |
C6 |
120.552 |
|
H1 |
N3 |
H11 |
129.094 |
|
N2 |
H1 |
N3 |
172.990 |
|
N2 |
C4 |
H10 |
113.220 |
|
N3 |
C6 |
H12 |
123.446 |
|
C4 |
N2 |
H9 |
119.593 |
|
C4 |
O5 |
H8 |
119.560 |
|
O5 |
C4 |
H10 |
121.058 |
|
O5 |
H8 |
N7 |
176.398 |
|
C6 |
N3 |
H11 |
110.286 |
|
C6 |
N7 |
H8 |
119.895 |
|
C6 |
N7 |
H13 |
119.248 |
|
N7 |
C6 |
H12 |
113.326 |
|
H8 |
N7 |
H13 |
117.844 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.