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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
PBEPBEultrafine/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5755 |
-0.7703 |
0.1386 |
|
-1.6135 |
-0.6927 |
0.1065 |
| O2 |
1.0849 |
0.4340 |
-0.4472 |
|
-1.0568 |
0.4974 |
-0.4484 |
| C3 |
-0.0613 |
0.9279 |
0.2112 |
|
0.1055 |
0.9190 |
0.2318 |
| C4 |
-1.2524 |
0.0639 |
0.0425 |
|
1.2535 |
-0.0002 |
0.0562 |
| N5 |
-2.1768 |
-0.6460 |
-0.1009 |
|
2.1426 |
-0.7526 |
-0.0933 |
| H6 |
2.4726 |
-1.0569 |
-0.4405 |
|
-2.5175 |
-0.9215 |
-0.4874 |
| H7 |
0.8270 |
-1.5938 |
0.0836 |
|
-0.9068 |
-1.5515 |
0.0411 |
| H8 |
1.8614 |
-0.6184 |
1.2067 |
|
-1.9032 |
-0.5491 |
1.1747 |
| H9 |
-0.2806 |
1.9220 |
-0.2282 |
|
0.3792 |
1.9098 |
-0.1840 |
| H10 |
0.1075 |
1.0681 |
1.3082 |
|
-0.0681 |
1.0444 |
1.3298 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4262 |
2.3597 |
2.9499 |
3.7619 |
1.1056 |
1.1141 |
1.1161 |
3.2906 |
2.6272 |
| O2 |
1.4262 |
|
1.4112 |
2.4166 |
3.4533 |
2.0367 |
2.1119 |
2.1086 |
2.0315 |
2.1069 |
| C3 |
2.3597 |
1.4112 |
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1.4812 |
2.6552 |
3.2840 |
2.6766 |
2.6607 |
1.1088 |
1.1187 |
| C4 |
2.9499 |
2.4166 |
1.4812 |
|
1.1743 |
3.9198 |
2.6596 |
3.3937 |
2.1143 |
2.1119 |
| N5 |
3.7619 |
3.4533 |
2.6552 |
1.1743 |
| 4.6799 |
3.1552 |
4.2448 |
3.1947 |
3.1846 |
| H6 |
1.1056 |
2.0367 |
3.2840 |
3.9198 |
4.6799 |
| 1.8086 |
1.8108 |
4.0619 |
3.6286 |
| H7 |
1.1141 |
2.1119 |
2.6766 |
2.6596 |
3.1552 |
1.8086 |
| 1.8118 |
3.6993 |
3.0171 |
| H8 |
1.1161 |
2.1086 |
2.6607 |
3.3937 |
4.2448 |
1.8108 |
1.8118 |
| 3.6196 |
2.4353 |
| H9 |
3.2906 |
2.0315 |
1.1088 |
2.1143 |
3.1947 |
4.0619 |
3.6993 |
3.6196 |
| 1.8001 |
| H10 |
2.6272 |
2.1069 |
1.1187 |
2.1119 |
3.1846 |
3.6286 |
3.0171 |
2.4353 |
1.8001 |
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Maximum atom distance is 4.6799Å
between atoms N5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
112.537 |
|
O2 |
C3 |
C4 |
113.318 |
|
C3 |
C4 |
N5 |
178.375 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
106.428 |
|
O2 |
C1 |
H7 |
111.885 |
|
O2 |
C1 |
H8 |
111.490 |
|
O2 |
C3 |
H9 |
106.835 |
|
O2 |
C3 |
H10 |
112.260 |
|
C4 |
C3 |
H9 |
108.589 |
|
C4 |
C3 |
H10 |
107.827 |
|
H6 |
C1 |
H7 |
109.129 |
|
H6 |
C1 |
H8 |
109.183 |
|
H7 |
C1 |
H8 |
108.660 |
|
H9 |
C3 |
H10 |
107.827 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.