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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
TPSSh/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.0744 |
-0.4116 |
0.0000 |
|
1.1443 |
0.1199 |
0.0000 |
| N2 |
0.0000 |
0.5499 |
0.0000 |
|
-0.1421 |
-0.5312 |
0.0000 |
| C3 |
1.1894 |
0.1152 |
0.0000 |
|
-1.1787 |
0.1961 |
0.0000 |
| H4 |
-0.7561 |
-1.4705 |
0.0000 |
|
1.1104 |
1.2252 |
0.0000 |
| H5 |
-1.7045 |
-0.2373 |
0.8796 |
|
1.7080 |
-0.2112 |
0.8796 |
| H6 |
-1.7045 |
-0.2373 |
-0.8796 |
|
1.7080 |
-0.2112 |
-0.8796 |
| H7 |
1.4593 |
-0.9535 |
0.0000 |
|
-1.1633 |
1.2982 |
0.0000 |
| H8 |
2.0162 |
0.8279 |
0.0000 |
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-2.1616 |
-0.2787 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4418 |
2.3243 |
1.1058 |
1.0960 |
1.0960 |
2.5910 |
3.3298 |
| N2 |
1.4418 |
|
1.2663 |
2.1572 |
2.0734 |
2.0734 |
2.0952 |
2.0352 |
| C3 |
2.3243 |
1.2663 |
| 2.5098 |
3.0451 |
3.0451 |
1.1022 |
1.0915 |
| H4 |
1.1058 |
2.1572 |
2.5098 |
| 1.7872 |
1.7872 |
2.2749 |
3.6011 |
| H5 |
1.0960 |
2.0734 |
3.0451 |
1.7872 |
| 1.7593 |
3.3610 |
3.9689 |
| H6 |
1.0960 |
2.0734 |
3.0451 |
1.7872 |
1.7593 |
| 3.3610 |
3.9689 |
| H7 |
2.5910 |
2.0952 |
1.1022 |
2.2749 |
3.3610 |
3.3610 |
| 1.8664 |
| H8 |
3.3298 |
2.0352 |
1.0915 |
3.6011 |
3.9689 |
3.9689 |
1.8664 |
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Maximum atom distance is 3.9689Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
N2 |
C3 |
118.099 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N2 |
C1 |
H4 |
115.092 |
|
N2 |
C1 |
H5 |
108.810 |
|
N2 |
C1 |
H6 |
108.810 |
|
N2 |
C3 |
H7 |
124.252 |
|
N2 |
C3 |
H8 |
119.161 |
|
H4 |
C1 |
H5 |
108.528 |
|
H4 |
C1 |
H6 |
108.528 |
|
H5 |
C1 |
H6 |
106.760 |
|
H7 |
C3 |
H8 |
116.586 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.