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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 CH2NCH3 (N-methylmethanimine)
1A' CS
1910171554
InChI=1S/C2H5N/c1-3-2/h1H2,2H3 INChIKey=NYVSDPNXBIEFPW-UHFFFAOYSA-N
B97D3/6-31G*
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-1.0796 |
-0.4177 |
0.0000 |
|
-1.1498 |
-0.1341 |
0.0000 |
N2 |
0.0000 |
0.5603 |
0.0000 |
|
0.1403 |
0.5424 |
0.0000 |
C3 |
1.1932 |
0.1144 |
0.0000 |
|
1.1838 |
-0.1880 |
0.0000 |
H4 |
-0.7411 |
-1.4731 |
0.0000 |
|
-1.0863 |
-1.2406 |
0.0000 |
H5 |
-1.7126 |
-0.2459 |
0.8842 |
|
-1.7196 |
0.1908 |
0.8842 |
H6 |
-1.7126 |
-0.2459 |
-0.8842 |
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-1.7196 |
0.1908 |
-0.8842 |
H7 |
1.4562 |
-0.9623 |
0.0000 |
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1.1689 |
-1.2963 |
0.0000 |
H8 |
2.0285 |
0.8253 |
0.0000 |
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2.1705 |
0.2911 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 |
|
1.4567 |
2.3342 |
1.1084 |
1.1009 |
1.1009 |
2.5937 |
3.3474 |
N2 |
1.4567 |
|
1.2738 |
2.1642 |
2.0892 |
2.0892 |
2.1069 |
2.0458 |
C3 |
2.3342 |
1.2738 |
| 2.5023 |
3.0586 |
3.0586 |
1.1084 |
1.0969 |
H4 |
1.1084 |
2.1642 |
2.5023 |
| 1.7977 |
1.7977 |
2.2559 |
3.5991 |
H5 |
1.1009 |
2.0892 |
3.0586 |
1.7977 |
| 1.7684 |
3.3670 |
3.9906 |
H6 |
1.1009 |
2.0892 |
3.0586 |
1.7977 |
1.7684 |
| 3.3670 |
3.9906 |
H7 |
2.5937 |
2.1069 |
1.1084 |
2.2559 |
3.3670 |
3.3670 |
| 1.8770 |
H8 |
3.3474 |
2.0458 |
1.0969 |
3.5991 |
3.9906 |
3.9906 |
1.8770 |
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Maximum atom distance is 3.9906Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N2 |
C3 |
118.202 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
C1 |
H4 |
115.258 |
|
N2 |
C1 |
H5 |
108.927 |
N2 |
C1 |
H6 |
108.927 |
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N2 |
C3 |
H7 |
124.348 |
N2 |
C3 |
H8 |
119.221 |
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H4 |
C1 |
H5 |
108.390 |
H4 |
C1 |
H6 |
108.390 |
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H5 |
C1 |
H6 |
106.611 |
H7 |
C3 |
H8 |
116.431 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.