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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_cp/6-311+G(3df,2pd)
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-0.0516 |
-1.3554 |
0.0000 |
| N2 |
-1.0107 |
-1.6524 |
0.0000 |
| N3 |
1.8479 |
-0.4433 |
0.0000 |
| C4 |
-1.9962 |
-0.7577 |
0.0000 |
| O5 |
-1.8537 |
0.4310 |
0.0000 |
| C6 |
1.9731 |
0.8140 |
0.0000 |
| N7 |
0.9414 |
1.6676 |
0.0000 |
| H8 |
0.0000 |
1.3349 |
0.0000 |
| H9 |
-1.2228 |
-2.6186 |
0.0000 |
| H10 |
-2.9919 |
-1.2027 |
0.0000 |
| H11 |
2.7397 |
-0.8908 |
0.0000 |
| H12 |
2.9395 |
1.3015 |
0.0000 |
| H13 |
1.1052 |
2.6415 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
N2 |
N3 |
C4 |
O5 |
C6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| H1 |
|
1.0040 |
2.1071 |
2.0344 |
2.5374 |
2.9674 |
3.1819 |
2.6908 |
1.7226 |
2.9442 |
2.8297 |
4.0008 |
4.1609 |
| N2 |
1.0040 |
| 3.1038 |
1.3310 |
2.2474 |
3.8712 |
3.8514 |
3.1536 |
0.9892 |
2.0315 |
3.8270 |
4.9325 |
4.7869 |
| N3 |
2.1071 |
3.1038 |
| 3.8569 |
3.8034 |
1.2635 |
2.2973 |
2.5645 |
3.7632 |
4.8990 |
0.9978 |
2.0582 |
3.1729 |
| C4 |
2.0344 |
1.3310 |
3.8569 |
|
1.1972 |
4.2692 |
3.8094 |
2.8921 |
2.0152 |
1.0906 |
4.7378 |
5.3481 |
4.6015 |
| O5 |
2.5374 |
2.2474 |
3.8034 |
1.1972 |
| 3.8459 |
3.0564 |
2.0623 |
3.1142 |
1.9911 |
4.7798 |
4.8716 |
3.6934 |
| C6 |
2.9674 |
3.8712 |
1.2635 |
4.2692 |
3.8459 |
|
1.3390 |
2.0407 |
4.6901 |
5.3589 |
1.8692 |
1.0824 |
2.0231 |
| N7 |
3.1819 |
3.8514 |
2.2973 |
3.8094 |
3.0564 |
1.3390 |
|
0.9985 |
4.8016 |
4.8692 |
3.1272 |
2.0313 |
0.9876 |
| H8 |
2.6908 |
3.1536 |
2.5645 |
2.8921 |
2.0623 |
2.0407 |
0.9985 |
| 4.1383 |
3.9231 |
3.5299 |
2.9397 |
1.7113 |
| H9 |
1.7226 |
0.9892 |
3.7632 |
2.0152 |
3.1142 |
4.6901 |
4.8016 |
4.1383 |
| 2.2658 |
4.3228 |
5.7177 |
5.7522 |
| H10 |
2.9442 |
2.0315 |
4.8990 |
1.0906 |
1.9911 |
5.3589 |
4.8692 |
3.9231 |
2.2658 |
| 5.7400 |
6.4384 |
5.6182 |
| H11 |
2.8297 |
3.8270 |
0.9978 |
4.7378 |
4.7798 |
1.8692 |
3.1272 |
3.5299 |
4.3228 |
5.7400 |
| 2.2014 |
3.8921 |
| H12 |
4.0008 |
4.9325 |
2.0582 |
5.3481 |
4.8716 |
1.0824 |
2.0313 |
2.9397 |
5.7177 |
6.4384 |
2.2014 |
| 2.2716 |
| H13 |
4.1609 |
4.7869 |
3.1729 |
4.6015 |
3.6934 |
2.0231 |
0.9876 |
1.7113 |
5.7522 |
5.6182 |
3.8921 |
2.2716 |
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Maximum atom distance is 6.4384Å
between atoms H10 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.