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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 CH2CHNH2 (aminoethene)
1A C1
1910171554
InChI=1S/C2H5N/c1-2-3/h2H,1,3H2 INChIKey=UYMKPFRHYYNDTL-UHFFFAOYSA-N
B1B95/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.2500 |
-0.1960 |
0.0140 |
|
1.2494 |
0.1998 |
0.0141 |
| C2 |
0.0659 |
0.4270 |
0.0000 |
|
0.0672 |
-0.4268 |
0.0000 |
| N3 |
-1.1812 |
-0.1700 |
-0.0819 |
|
-1.1817 |
0.1664 |
-0.0819 |
| H4 |
1.3321 |
-1.2815 |
0.0176 |
|
1.3282 |
1.2856 |
0.0176 |
| H5 |
2.1682 |
0.3813 |
0.0063 |
|
2.1694 |
-0.3747 |
0.0063 |
| H6 |
0.0272 |
1.5163 |
-0.0093 |
|
0.0318 |
-1.5162 |
-0.0093 |
| H7 |
-1.2125 |
-1.1542 |
0.1397 |
|
-1.2160 |
1.1505 |
0.1397 |
| H8 |
-1.9425 |
0.3421 |
0.3346 |
|
-1.9414 |
-0.3480 |
0.3346 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.3381 |
2.4333 |
1.0886 |
1.0846 |
2.1043 |
2.6454 |
3.2534 |
| C2 |
1.3381 |
|
1.3851 |
2.1267 |
2.1028 |
1.0900 |
2.0382 |
2.0378 |
| N3 |
2.4333 |
1.3851 |
| 2.7499 |
3.3956 |
2.0758 |
1.0093 |
1.0076 |
| H4 |
1.0886 |
2.1267 |
2.7499 |
| 1.8612 |
3.0873 |
2.5507 |
3.6687 |
| H5 |
1.0846 |
2.1028 |
3.3956 |
1.8612 |
| 2.4234 |
3.7155 |
4.1240 |
| H6 |
2.1043 |
1.0900 |
2.0758 |
3.0873 |
2.4234 |
| 2.9480 |
2.3188 |
| H7 |
2.6454 |
2.0382 |
1.0093 |
2.5507 |
3.7155 |
2.9480 |
| 1.6762 |
| H8 |
3.2534 |
2.0378 |
1.0076 |
3.6687 |
4.1240 |
2.3188 |
1.6762 |
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Maximum atom distance is 4.1240Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N3 |
126.632 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
119.792 |
|
C2 |
C1 |
H4 |
122.076 |
|
C2 |
C1 |
H5 |
120.082 |
|
C2 |
N3 |
H7 |
115.803 |
|
C2 |
N3 |
H8 |
115.896 |
|
N3 |
C2 |
H6 |
113.470 |
|
H4 |
C1 |
H5 |
117.835 |
|
H7 |
N3 |
H8 |
112.420 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.