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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=FULLultrafine/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5687 |
-0.7685 |
0.1375 |
|
-1.6056 |
-0.6940 |
0.1033 |
| O2 |
1.0766 |
0.4328 |
-0.4410 |
|
-1.0491 |
0.4945 |
-0.4422 |
| C3 |
-0.0631 |
0.9279 |
0.2101 |
|
0.1055 |
0.9188 |
0.2321 |
| C4 |
-1.2465 |
0.0584 |
0.0388 |
|
1.2473 |
-0.0033 |
0.0533 |
| N5 |
-2.1606 |
-0.6427 |
-0.0976 |
|
2.1279 |
-0.7449 |
-0.0896 |
| H6 |
2.4716 |
-1.0270 |
-0.4109 |
|
-2.5135 |
-0.8958 |
-0.4604 |
| H7 |
0.8438 |
-1.5841 |
0.0464 |
|
-0.9201 |
-1.5418 |
0.0011 |
| H8 |
1.8155 |
-0.6224 |
1.1962 |
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-1.8573 |
-0.5599 |
1.1625 |
| H9 |
-0.2819 |
1.9024 |
-0.2264 |
|
0.3764 |
1.8910 |
-0.1796 |
| H10 |
0.1077 |
1.0606 |
1.2870 |
|
-0.0711 |
1.0354 |
1.3099 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4212 |
2.3549 |
2.9358 |
3.7388 |
1.0875 |
1.0950 |
1.0969 |
3.2696 |
2.6080 |
| O2 |
1.4212 |
|
1.4028 |
2.4015 |
3.4284 |
2.0194 |
2.0880 |
2.0833 |
2.0128 |
2.0782 |
| C3 |
2.3549 |
1.4028 |
|
1.4785 |
2.6384 |
3.2606 |
2.6758 |
2.6277 |
1.0900 |
1.0984 |
| C4 |
2.9358 |
2.4015 |
1.4785 |
|
1.1601 |
3.8993 |
2.6585 |
3.3435 |
2.0978 |
2.0968 |
| N5 |
3.7388 |
3.4284 |
2.6384 |
1.1601 |
| 4.6586 |
3.1518 |
4.1813 |
3.1660 |
3.1566 |
| H6 |
1.0875 |
2.0194 |
3.2606 |
3.8993 |
4.6586 |
| 1.7802 |
1.7824 |
4.0245 |
3.5817 |
| H7 |
1.0950 |
2.0880 |
2.6758 |
2.6585 |
3.1518 |
1.7802 |
| 1.7864 |
3.6739 |
3.0126 |
| H8 |
1.0969 |
2.0833 |
2.6277 |
3.3435 |
4.1813 |
1.7824 |
1.7864 |
| 3.5773 |
2.3994 |
| H9 |
3.2696 |
2.0128 |
1.0900 |
2.0978 |
3.1660 |
4.0245 |
3.6739 |
3.5773 |
| 1.7750 |
| H10 |
2.6080 |
2.0782 |
1.0984 |
2.0968 |
3.1566 |
3.5817 |
3.0126 |
2.3994 |
1.7750 |
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Maximum atom distance is 4.6586Å
between atoms N5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.997 |
|
O2 |
C3 |
C4 |
112.887 |
|
C3 |
C4 |
N5 |
178.821 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
106.446 |
|
O2 |
C1 |
H7 |
111.500 |
|
O2 |
C1 |
H8 |
110.993 |
|
O2 |
C3 |
H9 |
107.023 |
|
O2 |
C3 |
H10 |
111.802 |
|
C4 |
C3 |
H9 |
108.582 |
|
C4 |
C3 |
H10 |
108.007 |
|
H6 |
C1 |
H7 |
109.303 |
|
H6 |
C1 |
H8 |
109.366 |
|
H7 |
C1 |
H8 |
109.174 |
|
H9 |
C3 |
H10 |
108.412 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.