|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H7NO (Ethoxyacetonitrile)
1A' CS
1910171554
InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3 INChIKey=WPYUCWSMVJJWFI-UHFFFAOYSA-N
M06-2X/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.9228 |
2.5351 |
0.0000 |
|
1.5815 |
-2.1856 |
0.0000 |
| C2 |
-1.2321 |
1.0553 |
0.0000 |
|
0.1828 |
-1.6119 |
0.0000 |
| O3 |
0.0000 |
0.3561 |
0.0000 |
|
0.2948 |
-0.1997 |
0.0000 |
| C4 |
-0.1866 |
-1.0288 |
0.0000 |
|
-0.9565 |
0.4224 |
0.0000 |
| C5 |
1.1246 |
-1.6895 |
0.0000 |
|
-0.7682 |
1.8785 |
0.0000 |
| N6 |
2.1350 |
-2.2317 |
0.0000 |
|
-0.6505 |
3.0192 |
0.0000 |
| H7 |
-1.8444 |
3.1191 |
0.0000 |
|
1.5482 |
-3.2763 |
0.0000 |
| H8 |
-0.3415 |
2.7983 |
0.8844 |
|
2.1254 |
-1.8520 |
0.8844 |
| H9 |
-0.3415 |
2.7983 |
-0.8844 |
|
2.1254 |
-1.8520 |
-0.8844 |
| H10 |
-1.8165 |
0.7745 |
-0.8874 |
|
-0.3774 |
-1.9383 |
-0.8874 |
| H11 |
-1.8165 |
0.7745 |
0.8874 |
|
-0.3774 |
-1.9383 |
0.8874 |
| H12 |
-0.7418 |
-1.3622 |
-0.8874 |
|
-1.5438 |
0.1497 |
-0.8874 |
| H13 |
-0.7418 |
-1.3622 |
0.8874 |
|
-1.5438 |
0.1497 |
0.8874 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5118 |
2.3663 |
3.6391 |
4.6945 |
5.6633 |
1.0911 |
1.0905 |
1.0905 |
2.1646 |
2.1646 |
4.0011 |
4.0011 |
| C2 |
1.5118 |
|
1.4166 |
2.3316 |
3.6176 |
4.7055 |
2.1528 |
2.1479 |
2.1479 |
1.0990 |
1.0990 |
2.6214 |
2.6214 |
| O3 |
2.3663 |
1.4166 |
|
1.3974 |
2.3343 |
3.3549 |
3.3221 |
2.6198 |
2.6198 |
2.0645 |
2.0645 |
2.0713 |
2.0713 |
| C4 |
3.6391 |
2.3316 |
1.3974 |
|
1.4682 |
2.6148 |
4.4669 |
3.9310 |
3.9310 |
2.5876 |
2.5876 |
1.0985 |
1.0985 |
| C5 |
4.6945 |
3.6176 |
2.3343 |
1.4682 |
|
1.1468 |
5.6513 |
4.8033 |
4.8033 |
3.9381 |
3.9381 |
2.0923 |
2.0923 |
| N6 |
5.6633 |
4.7055 |
3.3549 |
2.6148 |
1.1468 |
| 6.6684 |
5.6760 |
5.6760 |
5.0438 |
5.0438 |
3.1336 |
3.1336 |
| H7 |
1.0911 |
2.1528 |
3.3221 |
4.4669 |
5.6513 |
6.6684 |
| 1.7731 |
1.7731 |
2.5071 |
2.5071 |
4.6995 |
4.6995 |
| H8 |
1.0905 |
2.1479 |
2.6198 |
3.9310 |
4.8033 |
5.6760 |
1.7731 |
| 1.7687 |
3.0676 |
2.5043 |
4.5397 |
4.1797 |
| H9 |
1.0905 |
2.1479 |
2.6198 |
3.9310 |
4.8033 |
5.6760 |
1.7731 |
1.7687 |
| 2.5043 |
3.0676 |
4.1797 |
4.5397 |
| H10 |
2.1646 |
1.0990 |
2.0645 |
2.5876 |
3.9381 |
5.0438 |
2.5071 |
3.0676 |
2.5043 |
| 1.7747 |
2.3918 |
2.9783 |
| H11 |
2.1646 |
1.0990 |
2.0645 |
2.5876 |
3.9381 |
5.0438 |
2.5071 |
2.5043 |
3.0676 |
1.7747 |
| 2.9783 |
2.3918 |
| H12 |
4.0011 |
2.6214 |
2.0713 |
1.0985 |
2.0923 |
3.1336 |
4.6995 |
4.5397 |
4.1797 |
2.3918 |
2.9783 |
| 1.7748 |
| H13 |
4.0011 |
2.6214 |
2.0713 |
1.0985 |
2.0923 |
3.1336 |
4.6995 |
4.1797 |
4.5397 |
2.9783 |
2.3918 |
1.7748 |
|
Maximum atom distance is 6.6684Å
between atoms N6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O3 |
107.768 |
|
C2 |
O3 |
C4 |
111.899 |
|
O3 |
C4 |
C5 |
109.067 |
|
C4 |
C5 |
N6 |
178.521 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
111.029 |
|
C1 |
C2 |
H11 |
111.029 |
|
C2 |
C1 |
H7 |
110.557 |
|
C2 |
C1 |
H8 |
110.202 |
|
C2 |
C1 |
H9 |
110.202 |
|
O3 |
C2 |
H10 |
109.660 |
|
O3 |
C2 |
H11 |
109.660 |
|
O3 |
C4 |
H12 |
111.608 |
|
O3 |
C4 |
H13 |
111.608 |
|
C5 |
C4 |
H12 |
108.345 |
|
C5 |
C4 |
H13 |
108.345 |
|
H7 |
C1 |
H8 |
108.725 |
|
H7 |
C1 |
H9 |
108.725 |
|
H8 |
C1 |
H9 |
108.374 |
|
H10 |
C2 |
H11 |
107.691 |
|
H12 |
C4 |
H13 |
107.761 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.