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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
LSDA/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.4910 |
-0.8288 |
0.1523 |
|
-1.5340 |
-0.7520 |
0.1196 |
| O2 |
1.1433 |
0.4416 |
-0.4785 |
|
-1.1130 |
0.5106 |
-0.4813 |
| C3 |
-0.0159 |
0.9529 |
0.2323 |
|
0.0632 |
0.9460 |
0.2519 |
| C4 |
-1.2411 |
0.0990 |
0.0563 |
|
1.2439 |
0.0324 |
0.0713 |
| N5 |
-2.1832 |
-0.6294 |
-0.1255 |
|
2.1485 |
-0.7409 |
-0.1156 |
| H6 |
2.3730 |
-1.2153 |
-0.3914 |
|
-2.4288 |
-1.0806 |
-0.4410 |
| H7 |
0.6633 |
-1.5692 |
0.0790 |
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-0.7456 |
-1.5333 |
0.0399 |
| H8 |
1.7505 |
-0.7029 |
1.2275 |
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-1.7990 |
-0.6340 |
1.1945 |
| H9 |
-0.2228 |
1.9643 |
-0.1862 |
|
0.3276 |
1.9531 |
-0.1436 |
| H10 |
0.1678 |
1.0574 |
1.3334 |
|
-0.1275 |
1.0380 |
1.3529 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
C3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.4603 |
2.3349 |
2.8869 |
3.6901 |
1.1058 |
1.1129 |
1.1133 |
3.2943 |
2.5891 |
| O2 |
1.4603 |
|
1.4528 |
2.4676 |
3.5125 |
2.0651 |
2.1411 |
2.1422 |
2.0665 |
2.1480 |
| C3 |
2.3349 |
1.4528 |
|
1.5037 |
2.7072 |
3.2859 |
2.6165 |
2.6177 |
1.1139 |
1.1212 |
| C4 |
2.8869 |
2.4676 |
1.5037 |
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1.2047 |
3.8717 |
2.5319 |
3.3113 |
2.1389 |
2.1294 |
| N5 |
3.6901 |
3.5125 |
2.7072 |
1.2047 |
| 4.6014 |
3.0046 |
4.1605 |
3.2518 |
3.2405 |
| H6 |
1.1058 |
2.0651 |
3.2859 |
3.8717 |
4.6014 |
| 1.8082 |
1.8085 |
4.1097 |
3.6059 |
| H7 |
1.1129 |
2.1411 |
2.6165 |
2.5319 |
3.0046 |
1.8082 |
| 1.8032 |
3.6525 |
2.9526 |
| H8 |
1.1133 |
2.1422 |
2.6177 |
3.3113 |
4.1605 |
1.8085 |
1.8032 |
| 3.6064 |
2.3695 |
| H9 |
3.2943 |
2.0665 |
1.1139 |
2.1389 |
3.2518 |
4.1097 |
3.6525 |
3.6064 |
| 1.8122 |
| H10 |
2.5891 |
2.1480 |
1.1212 |
2.1294 |
3.2405 |
3.6059 |
2.9526 |
2.3695 |
1.8122 |
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Maximum atom distance is 4.6014Å
between atoms N5 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
C3 |
106.547 |
|
O2 |
C3 |
C4 |
113.142 |
|
C3 |
C4 |
N5 |
176.571 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H6 |
106.354 |
|
O2 |
C1 |
H7 |
111.918 |
|
O2 |
C1 |
H8 |
111.984 |
|
O2 |
C3 |
H9 |
106.497 |
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O2 |
C3 |
H10 |
112.491 |
|
C4 |
C3 |
H9 |
108.682 |
|
C4 |
C3 |
H10 |
107.538 |
|
H6 |
C1 |
H7 |
109.168 |
|
H6 |
C1 |
H8 |
109.170 |
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H7 |
C1 |
H8 |
108.187 |
|
H9 |
C3 |
H10 |
108.348 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.