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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
B2PLYP=FULL/6-311G**
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.5678 |
-0.7690 |
0.1373 |
|
-1.6048 |
-0.6945 |
0.1032 |
O2 |
1.0770 |
0.4331 |
-0.4404 |
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-1.0496 |
0.4949 |
-0.4417 |
C3 |
-0.0629 |
0.9282 |
0.2100 |
|
0.1054 |
0.9191 |
0.2319 |
C4 |
-1.2461 |
0.0585 |
0.0385 |
|
1.2470 |
-0.0033 |
0.0529 |
N5 |
-2.1603 |
-0.6426 |
-0.0975 |
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2.1276 |
-0.7449 |
-0.0895 |
H6 |
2.4717 |
-1.0268 |
-0.4097 |
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-2.5137 |
-0.8955 |
-0.4591 |
H7 |
0.8431 |
-1.5846 |
0.0439 |
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-0.9194 |
-1.5421 |
-0.0014 |
H8 |
1.8127 |
-0.6245 |
1.1967 |
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-1.8546 |
-0.5619 |
1.1630 |
H9 |
-0.2817 |
1.9024 |
-0.2271 |
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0.3763 |
1.8910 |
-0.1804 |
H10 |
0.1074 |
1.0614 |
1.2870 |
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-0.0706 |
1.0363 |
1.3098 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
C1 |
|
1.4212 |
2.3548 |
2.9347 |
3.7377 |
1.0876 |
1.0950 |
1.0969 |
3.2695 |
2.6086 |
O2 |
1.4212 |
|
1.4027 |
2.4014 |
3.4286 |
2.0192 |
2.0881 |
2.0833 |
2.0126 |
2.0782 |
C3 |
2.3548 |
1.4027 |
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1.4785 |
2.6384 |
3.2604 |
2.6763 |
2.6272 |
1.0900 |
1.0984 |
C4 |
2.9347 |
2.4014 |
1.4785 |
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1.1601 |
3.8988 |
2.6579 |
3.3413 |
2.0978 |
2.0968 |
N5 |
3.7377 |
3.4286 |
2.6384 |
1.1601 |
| 4.6584 |
3.1508 |
4.1785 |
3.1659 |
3.1564 |
H6 |
1.0876 |
2.0192 |
3.2604 |
3.8988 |
4.6584 |
| 1.7802 |
1.7824 |
4.0243 |
3.5818 |
H7 |
1.0950 |
2.0881 |
2.6763 |
2.6579 |
3.1508 |
1.7802 |
| 1.7863 |
3.6739 |
3.0146 |
H8 |
1.0969 |
2.0833 |
2.6272 |
3.3413 |
4.1785 |
1.7824 |
1.7863 |
| 3.5775 |
2.3997 |
H9 |
3.2695 |
2.0126 |
1.0900 |
2.0978 |
3.1659 |
4.0243 |
3.6739 |
3.5775 |
| 1.7751 |
H10 |
2.6086 |
2.0782 |
1.0984 |
2.0968 |
3.1564 |
3.5818 |
3.0146 |
2.3997 |
1.7751 |
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Maximum atom distance is 4.6584Å
between atoms N5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
C3 |
112.995 |
|
O2 |
C3 |
C4 |
112.886 |
C3 |
C4 |
N5 |
178.840 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H6 |
106.439 |
|
O2 |
C1 |
H7 |
111.513 |
O2 |
C1 |
H8 |
110.996 |
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O2 |
C3 |
H9 |
107.017 |
O2 |
C3 |
H10 |
111.810 |
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C4 |
C3 |
H9 |
108.578 |
C4 |
C3 |
H10 |
108.007 |
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H6 |
C1 |
H7 |
109.305 |
H6 |
C1 |
H8 |
109.361 |
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H7 |
C1 |
H8 |
109.168 |
H9 |
C3 |
H10 |
108.416 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.