|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
PBEPBEultrafine/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.0007 |
-1.2507 |
0.0000 |
|
0.0354 |
-1.2502 |
-0.0016 |
| N2 |
-1.0920 |
-1.4054 |
0.0000 |
|
1.1321 |
-1.3733 |
0.0008 |
| N3 |
1.5623 |
-0.8573 |
0.0000 |
|
-1.5370 |
-0.9020 |
-0.0049 |
| C4 |
-1.9357 |
-0.3574 |
0.0000 |
|
1.9452 |
-0.3015 |
0.0042 |
| O5 |
-1.6092 |
0.8726 |
0.0000 |
|
1.5834 |
0.9187 |
0.0050 |
| C6 |
1.9323 |
0.4034 |
0.0000 |
|
-1.9431 |
0.3475 |
-0.0041 |
| N7 |
1.0500 |
1.4278 |
0.0000 |
|
-1.0907 |
1.3970 |
-0.0006 |
| H8 |
0.0000 |
1.2427 |
0.0000 |
|
-0.0358 |
1.2422 |
0.0016 |
| H9 |
-1.4857 |
-2.3517 |
0.0000 |
|
1.5529 |
-2.3079 |
0.0005 |
| H10 |
-3.0129 |
-0.6385 |
0.0000 |
|
3.0300 |
-0.5514 |
0.0064 |
| H11 |
2.3617 |
-1.5148 |
0.0000 |
|
-2.3170 |
-1.5823 |
-0.0077 |
| H12 |
2.9925 |
0.7129 |
0.0000 |
|
-3.0118 |
0.6263 |
-0.0062 |
| H13 |
1.3957 |
2.3876 |
0.0000 |
|
-1.4639 |
2.3464 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.1036 |
1.6104 |
2.1325 |
2.6647 |
2.5431 |
2.8768 |
2.4935 |
1.8498 |
3.0751 |
2.3757 |
3.5786 |
3.8966 |
| N2 |
1.1036 |
| 2.7103 |
1.3454 |
2.3360 |
3.5240 |
3.5518 |
2.8645 |
1.0249 |
2.0683 |
3.4554 |
4.6012 |
4.5361 |
| N3 |
1.6104 |
2.7103 |
| 3.5335 |
3.6127 |
1.3139 |
2.3419 |
2.6175 |
3.3947 |
4.5804 |
1.0350 |
2.1239 |
3.2492 |
| C4 |
2.1325 |
1.3454 |
3.5335 |
|
1.2726 |
3.9421 |
3.4787 |
2.5114 |
2.0444 |
1.1133 |
4.4505 |
5.0431 |
4.3166 |
| O5 |
2.6647 |
2.3360 |
3.6127 |
1.2726 |
| 3.5725 |
2.7166 |
1.6513 |
3.2267 |
2.0625 |
4.6334 |
4.6045 |
3.3652 |
| C6 |
2.5431 |
3.5240 |
1.3139 |
3.9421 |
3.5725 |
|
1.3521 |
2.1068 |
4.3902 |
5.0538 |
1.9657 |
1.1045 |
2.0555 |
| N7 |
2.8768 |
3.5518 |
2.3419 |
3.4787 |
2.7166 |
1.3521 |
|
1.0662 |
4.5514 |
4.5582 |
3.2218 |
2.0699 |
1.0201 |
| H8 |
2.4935 |
2.8645 |
2.6175 |
2.5114 |
1.6513 |
2.1068 |
1.0662 |
| 3.8894 |
3.5520 |
3.6307 |
3.0391 |
1.8052 |
| H9 |
1.8498 |
1.0249 |
3.3947 |
2.0444 |
3.2267 |
4.3902 |
4.5514 |
3.8894 |
| 2.2950 |
3.9373 |
5.4265 |
5.5465 |
| H10 |
3.0751 |
2.0683 |
4.5804 |
1.1133 |
2.0625 |
5.0538 |
4.5582 |
3.5520 |
2.2950 |
| 5.4455 |
6.1556 |
5.3473 |
| H11 |
2.3757 |
3.4554 |
1.0350 |
4.4505 |
4.6334 |
1.9657 |
3.2218 |
3.6307 |
3.9373 |
5.4455 |
| 2.3153 |
4.0202 |
| H12 |
3.5786 |
4.6012 |
2.1239 |
5.0431 |
4.6045 |
1.1045 |
2.0699 |
3.0391 |
5.4265 |
6.1556 |
2.3153 |
| 2.3140 |
| H13 |
3.8966 |
4.5361 |
3.2492 |
4.3166 |
3.3652 |
2.0555 |
1.0201 |
1.8052 |
5.5465 |
5.3473 |
4.0202 |
2.3140 |
|
Maximum atom distance is 6.1556Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
126.303 |
|
N3 |
C6 |
N7 |
122.907 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.778 |
|
H1 |
N2 |
H9 |
120.647 |
|
H1 |
N3 |
C6 |
120.496 |
|
H1 |
N3 |
H11 |
126.420 |
|
N2 |
H1 |
N3 |
173.918 |
|
N2 |
C4 |
H10 |
114.209 |
|
N3 |
C6 |
H12 |
122.630 |
|
C4 |
N2 |
H9 |
118.575 |
|
C4 |
O5 |
H8 |
117.814 |
|
O5 |
C4 |
H10 |
119.488 |
|
O5 |
H8 |
N7 |
177.046 |
|
C6 |
N3 |
H11 |
113.084 |
|
C6 |
N7 |
H8 |
120.739 |
|
C6 |
N7 |
H13 |
119.455 |
|
N7 |
C6 |
H12 |
114.463 |
|
H8 |
N7 |
H13 |
119.806 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.