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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 CH3CHNH (ethanimine)
1A' CS NH down
1910171554
InChI=1S/C2H5N/c1-2-3/h2-3H,1H3 INChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N
LSDA/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0120 |
-0.6047 |
0.0000 |
|
-1.1683 |
-0.1581 |
0.0000 |
C2 |
0.0000 |
0.4752 |
0.0000 |
|
0.1868 |
0.4369 |
0.0000 |
N3 |
1.2597 |
0.3640 |
0.0000 |
|
1.3014 |
-0.1606 |
0.0000 |
H4 |
-0.5410 |
-1.5994 |
0.0000 |
|
-1.1262 |
-1.2579 |
0.0000 |
H5 |
-1.6683 |
-0.5212 |
0.8818 |
|
-1.7389 |
0.1767 |
0.8818 |
H6 |
-1.6683 |
-0.5212 |
-0.8818 |
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-1.7389 |
0.1767 |
-0.8818 |
H7 |
-0.4001 |
1.5054 |
0.0000 |
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0.2240 |
1.5415 |
0.0000 |
H8 |
1.5319 |
-0.6342 |
0.0000 |
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1.1591 |
-1.1854 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4800 |
2.4696 |
1.1006 |
1.1024 |
1.1024 |
2.1970 |
2.5441 |
C2 |
1.4800 |
|
1.2646 |
2.1439 |
2.1339 |
2.1339 |
1.1052 |
1.8914 |
N3 |
2.4696 |
1.2646 |
| 2.6641 |
3.1835 |
3.1835 |
2.0144 |
1.0346 |
H4 |
1.1006 |
2.1439 |
2.6641 |
| 1.7919 |
1.7919 |
3.1080 |
2.2865 |
H5 |
1.1024 |
2.1339 |
3.1835 |
1.7919 |
| 1.7636 |
2.5481 |
3.3214 |
H6 |
1.1024 |
2.1339 |
3.1835 |
1.7919 |
1.7636 |
| 2.5481 |
3.3214 |
H7 |
2.1970 |
1.1052 |
2.0144 |
3.1080 |
2.5481 |
2.5481 |
| 2.8828 |
H8 |
2.5441 |
1.8914 |
1.0346 |
2.2865 |
3.3214 |
3.3214 |
2.8828 |
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Maximum atom distance is 3.3214Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.099 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H7 |
115.634 |
|
C2 |
C1 |
H4 |
111.516 |
C2 |
C1 |
H5 |
110.598 |
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C2 |
C1 |
H6 |
110.598 |
C2 |
N3 |
H8 |
110.295 |
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N3 |
C2 |
H7 |
116.268 |
H4 |
C1 |
H5 |
108.862 |
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H4 |
C1 |
H6 |
108.862 |
H5 |
C1 |
H6 |
106.241 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.