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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3OCH2CN (Methoxyacetonitrile)
1A C1
1910171554
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 INChIKey=QKPVEISEHYYHRH-UHFFFAOYSA-N
HF/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6525 |
-0.7400 |
0.1355 |
|
1.6123 |
-0.8233 |
0.1393 |
| O2 |
1.0486 |
0.4328 |
-0.4284 |
|
1.0732 |
0.3870 |
-0.4109 |
| C3 |
-0.1159 |
0.9316 |
0.2024 |
|
-0.0717 |
0.9328 |
0.2167 |
| C4 |
-1.2726 |
0.0357 |
0.0388 |
|
-1.2697 |
0.0983 |
0.0270 |
| N5 |
-2.1635 |
-0.6737 |
-0.0891 |
|
-2.1931 |
-0.5638 |
-0.1214 |
| H6 |
2.5409 |
-0.9226 |
-0.4435 |
|
2.4967 |
-1.0405 |
-0.4340 |
| H7 |
0.9884 |
-1.5913 |
0.0631 |
|
0.9076 |
-1.6392 |
0.0463 |
| H8 |
1.9194 |
-0.5717 |
1.1724 |
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1.8762 |
-0.6852 |
1.1814 |
| H9 |
-0.3293 |
1.8804 |
-0.2626 |
|
-0.2329 |
1.8984 |
-0.2346 |
| H10 |
0.0521 |
1.0945 |
1.2614 |
|
0.0929 |
1.0701 |
1.2798 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4346 |
2.4344 |
3.0278 |
3.8232 |
1.0760 |
1.0821 |
1.0838 |
3.3094 |
2.6822 |
| O2 |
1.4346 |
|
1.4152 |
2.4009 |
3.4143 |
2.0161 |
2.0838 |
2.0808 |
2.0053 |
2.0703 |
| C3 |
2.4344 |
1.4152 |
|
1.4722 |
2.6181 |
3.3036 |
2.7575 |
2.7098 |
1.0779 |
1.0845 |
| C4 |
3.0278 |
2.4009 |
1.4722 |
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1.1460 |
3.9616 |
2.7856 |
3.4414 |
2.0937 |
2.0906 |
| N5 |
3.8232 |
3.4143 |
2.6181 |
1.1460 |
| 4.7243 |
3.2862 |
4.2745 |
3.1492 |
3.1400 |
| H6 |
1.0760 |
2.0161 |
3.3036 |
3.9616 |
4.7243 |
| 1.7647 |
1.7665 |
4.0159 |
3.6290 |
| H7 |
1.0821 |
2.0838 |
2.7575 |
2.7856 |
3.2862 |
1.7647 |
| 1.7711 |
3.7275 |
3.0864 |
| H8 |
1.0838 |
2.0808 |
2.7098 |
3.4414 |
4.2745 |
1.7665 |
1.7711 |
| 3.6233 |
2.5042 |
| H9 |
3.3094 |
2.0053 |
1.0779 |
2.0937 |
3.1492 |
4.0159 |
3.7275 |
3.6233 |
| 1.7566 |
| H10 |
2.6822 |
2.0703 |
1.0845 |
2.0906 |
3.1400 |
3.6290 |
3.0864 |
2.5042 |
1.7566 |
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Maximum atom distance is 4.7243Å
between atoms N5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
117.344 |
|
O2 |
C3 |
C4 |
112.490 |
|
C3 |
C4 |
N5 |
179.232 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
105.951 |
|
O2 |
C1 |
H7 |
111.005 |
|
O2 |
C1 |
H8 |
110.655 |
|
O2 |
C3 |
H9 |
106.309 |
|
O2 |
C3 |
H10 |
111.143 |
|
C4 |
C3 |
H9 |
109.401 |
|
C4 |
C3 |
H10 |
108.761 |
|
H6 |
C1 |
H7 |
109.707 |
|
H6 |
C1 |
H8 |
109.750 |
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H7 |
C1 |
H8 |
109.707 |
|
H9 |
C3 |
H10 |
108.643 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.