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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 CH3OCH2CN (Methoxyacetonitrile)
1A C1
1910171554
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3 INChIKey=QKPVEISEHYYHRH-UHFFFAOYSA-N
mPW1PW91/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5706 |
-0.7590 |
0.1352 |
|
-1.6075 |
-0.6834 |
0.1011 |
| O2 |
1.0708 |
0.4324 |
-0.4365 |
|
-1.0432 |
0.4944 |
-0.4376 |
| C3 |
-0.0664 |
0.9187 |
0.2075 |
|
0.1090 |
0.9093 |
0.2294 |
| C4 |
-1.2437 |
0.0519 |
0.0371 |
|
1.2442 |
-0.0104 |
0.0513 |
| N5 |
-2.1549 |
-0.6381 |
-0.0958 |
|
2.1219 |
-0.7413 |
-0.0880 |
| H6 |
2.4698 |
-1.0176 |
-0.4200 |
|
-2.5117 |
-0.8847 |
-0.4693 |
| H7 |
0.8491 |
-1.5794 |
0.0524 |
|
-0.9261 |
-1.5364 |
0.0069 |
| H8 |
1.8283 |
-0.6133 |
1.1919 |
|
-1.8699 |
-0.5491 |
1.1581 |
| H9 |
-0.2914 |
1.8940 |
-0.2263 |
|
0.3866 |
1.8819 |
-0.1793 |
| H10 |
0.0984 |
1.0551 |
1.2859 |
|
-0.0614 |
1.0294 |
1.3089 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4128 |
2.3451 |
2.9305 |
3.7346 |
1.0880 |
1.0957 |
1.0973 |
3.2613 |
2.6044 |
| O2 |
1.4128 |
|
1.3944 |
2.3929 |
3.4157 |
2.0149 |
2.0822 |
2.0781 |
2.0090 |
2.0737 |
| C3 |
2.3451 |
1.3944 |
|
1.4719 |
2.6225 |
3.2520 |
2.6651 |
2.6278 |
1.0909 |
1.0994 |
| C4 |
2.9305 |
2.3929 |
1.4719 |
|
1.1506 |
3.8914 |
2.6535 |
3.3486 |
2.0904 |
2.0898 |
| N5 |
3.7346 |
3.4157 |
2.6225 |
1.1506 |
| 4.6515 |
3.1514 |
4.1862 |
3.1466 |
3.1390 |
| H6 |
1.0880 |
2.0149 |
3.2520 |
3.8914 |
4.6515 |
| 1.7792 |
1.7814 |
4.0173 |
3.5819 |
| H7 |
1.0957 |
2.0822 |
2.6651 |
2.6535 |
3.1514 |
1.7792 |
| 1.7862 |
3.6664 |
3.0043 |
| H8 |
1.0973 |
2.0781 |
2.6278 |
3.3486 |
4.1862 |
1.7814 |
1.7862 |
| 3.5764 |
2.4052 |
| H9 |
3.2613 |
2.0090 |
1.0909 |
2.0904 |
3.1466 |
4.0173 |
3.6664 |
3.5764 |
| 1.7727 |
| H10 |
2.6044 |
2.0737 |
1.0994 |
2.0898 |
3.1390 |
3.5819 |
3.0043 |
2.4052 |
1.7727 |
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Maximum atom distance is 4.6515Å
between atoms N5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
113.311 |
|
O2 |
C3 |
C4 |
113.170 |
|
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 |
106.638 |
|
O2 |
C1 |
H7 |
111.584 |
|
O2 |
C1 |
H8 |
111.145 |
|
O2 |
C3 |
H9 |
107.238 |
|
O2 |
C3 |
H10 |
111.966 |
|
C4 |
C3 |
H9 |
108.392 |
|
C4 |
C3 |
H10 |
107.851 |
|
H6 |
C1 |
H7 |
109.130 |
|
H6 |
C1 |
H8 |
109.203 |
|
H7 |
C1 |
H8 |
109.075 |
|
H9 |
C3 |
H10 |
108.059 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.