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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
MP2/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
0.4977 |
1.2163 |
-0.0003 |
|
-0.8462 |
-1.0055 |
-0.0003 |
| N2 |
1.5250 |
1.0912 |
0.0234 |
|
-1.7858 |
-0.5720 |
0.0234 |
| N3 |
-1.4116 |
1.1846 |
-0.0125 |
|
0.9812 |
-1.5599 |
-0.0125 |
| C4 |
2.0657 |
-0.1342 |
-0.0026 |
|
-1.9254 |
0.7601 |
-0.0026 |
| O5 |
1.4382 |
-1.1872 |
-0.0411 |
|
-1.0057 |
1.5704 |
-0.0411 |
| C6 |
-2.0671 |
0.0789 |
-0.0180 |
|
1.9437 |
-0.7079 |
-0.0180 |
| N7 |
-1.4833 |
-1.1319 |
0.0682 |
|
1.7586 |
0.6235 |
0.0682 |
| H8 |
-0.4648 |
-1.2181 |
0.0258 |
|
0.8154 |
1.0173 |
0.0258 |
| H9 |
2.1258 |
1.8977 |
0.0509 |
|
-2.6047 |
-1.1559 |
0.0509 |
| H10 |
3.1695 |
-0.1369 |
0.0157 |
|
-2.9754 |
1.1005 |
0.0157 |
| H11 |
-2.0373 |
1.9810 |
-0.0575 |
|
1.3331 |
-2.5096 |
-0.0575 |
| H12 |
-3.1597 |
0.0377 |
-0.0671 |
|
2.9964 |
-1.0032 |
-0.0671 |
| H13 |
-2.0389 |
-1.9561 |
-0.0691 |
|
2.5398 |
1.2381 |
-0.0691 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0351 |
1.9096 |
2.0694 |
2.5812 |
2.8058 |
3.0730 |
2.6179 |
1.7657 |
2.9949 |
2.6485 |
3.8432 |
4.0624 |
| N2 |
1.0351 |
| 2.9382 |
1.3397 |
2.2810 |
3.7322 |
3.7409 |
3.0483 |
1.0061 |
2.0525 |
3.6726 |
4.8025 |
4.6900 |
| N3 |
1.9096 |
2.9382 |
| 3.7190 |
3.7078 |
1.2854 |
2.3191 |
2.5828 |
3.6091 |
4.7679 |
1.0138 |
2.0915 |
3.2033 |
| C4 |
2.0694 |
1.3397 |
3.7190 |
|
1.2263 |
4.1383 |
3.6873 |
2.7530 |
2.0335 |
1.1040 |
4.6165 |
5.2286 |
4.4912 |
| O5 |
2.5812 |
2.2810 |
3.7078 |
1.2263 |
| 3.7271 |
2.9241 |
1.9044 |
3.1619 |
2.0258 |
4.7029 |
4.7583 |
3.5612 |
| C6 |
2.8058 |
3.7322 |
1.2854 |
4.1383 |
3.7271 |
|
1.3470 |
2.0620 |
4.5709 |
5.2412 |
1.9027 |
1.0944 |
2.0359 |
| N7 |
3.0730 |
3.7409 |
2.3191 |
3.6873 |
2.9241 |
1.3470 |
|
1.0230 |
4.7122 |
4.7583 |
3.1643 |
2.0486 |
1.0034 |
| H8 |
2.6179 |
3.0483 |
2.5828 |
2.7530 |
1.9044 |
2.0620 |
1.0230 |
| 4.0522 |
3.7917 |
3.5657 |
2.9746 |
1.7411 |
| H9 |
1.7657 |
1.0061 |
3.6091 |
2.0335 |
3.1619 |
4.5709 |
4.7122 |
4.0522 |
| 2.2869 |
4.1654 |
5.6045 |
5.6755 |
| H10 |
2.9949 |
2.0525 |
4.7679 |
1.1040 |
2.0258 |
5.2412 |
4.7583 |
3.7917 |
2.2869 |
| 5.6215 |
6.3321 |
5.5176 |
| H11 |
2.6485 |
3.6726 |
1.0138 |
4.6165 |
4.7029 |
1.9027 |
3.1643 |
3.5657 |
4.1654 |
5.6215 |
| 2.2441 |
3.9371 |
| H12 |
3.8432 |
4.8025 |
2.0915 |
5.2286 |
4.7583 |
1.0944 |
2.0486 |
2.9746 |
5.6045 |
6.3321 |
2.2441 |
| 2.2873 |
| H13 |
4.0624 |
4.6900 |
3.2033 |
4.4912 |
3.5612 |
2.0359 |
1.0034 |
1.7411 |
5.6755 |
5.5176 |
3.9371 |
2.2873 |
|
Maximum atom distance is 6.3321Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C4 |
O5 |
125.414 |
|
N3 |
C6 |
N7 |
123.498 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
N2 |
C4 |
120.706 |
|
H1 |
N2 |
H9 |
119.766 |
|
H1 |
N3 |
C6 |
121.615 |
|
H1 |
N3 |
H11 |
127.185 |
|
N2 |
H1 |
N3 |
172.052 |
|
N2 |
C4 |
H10 |
113.918 |
|
N3 |
C6 |
H12 |
122.799 |
|
C4 |
N2 |
H9 |
119.521 |
|
C4 |
O5 |
H8 |
121.609 |
|
O5 |
C4 |
H10 |
120.668 |
|
O5 |
H8 |
N7 |
174.227 |
|
C6 |
N3 |
H11 |
111.143 |
|
C6 |
N7 |
H8 |
120.301 |
|
C6 |
N7 |
H13 |
119.318 |
|
N7 |
C6 |
H12 |
113.684 |
|
H8 |
N7 |
H13 |
118.451 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.