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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 CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
M06-2X/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6089 |
0.3562 |
0.0000 |
|
2.6192 |
0.2708 |
0.0000 |
| C2 |
-1.4602 |
0.4862 |
0.0000 |
|
1.5337 |
-0.1272 |
0.0000 |
| C3 |
0.0000 |
0.6316 |
0.0000 |
|
0.1493 |
-0.6137 |
0.0000 |
| C4 |
0.7224 |
-0.7234 |
0.0000 |
|
-0.8730 |
0.5321 |
0.0000 |
| C5 |
2.2373 |
-0.5383 |
0.0000 |
|
-2.3011 |
-0.0060 |
0.0000 |
| H6 |
0.2833 |
1.2162 |
0.8817 |
|
0.0123 |
-1.2487 |
0.8817 |
| H7 |
0.2833 |
1.2162 |
-0.8817 |
|
0.0123 |
-1.2487 |
-0.8817 |
| H8 |
0.4090 |
-1.2950 |
0.8792 |
|
-0.7036 |
1.1615 |
0.8792 |
| H9 |
0.4090 |
-1.2950 |
-0.8792 |
|
-0.7036 |
1.1615 |
-0.8792 |
| H10 |
2.7487 |
-1.5039 |
0.0000 |
|
-3.0264 |
0.8113 |
0.0000 |
| H11 |
2.5659 |
0.0157 |
0.8852 |
|
-2.4895 |
-0.6220 |
0.8852 |
| H12 |
2.5659 |
0.0157 |
-0.8852 |
|
-2.4895 |
-0.6220 |
-0.8852 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1561 |
2.6234 |
3.5019 |
4.9281 |
3.1436 |
3.1436 |
3.5506 |
3.5506 |
5.6714 |
5.2610 |
5.2610 |
| C2 |
1.1561 |
|
1.4674 |
2.4954 |
3.8368 |
2.0857 |
2.0857 |
2.7275 |
2.7275 |
4.6557 |
4.1491 |
4.1491 |
| C3 |
2.6234 |
1.4674 |
|
1.5356 |
2.5247 |
1.0952 |
1.0952 |
2.1568 |
2.1568 |
3.4808 |
2.7833 |
2.7833 |
| C4 |
3.5019 |
2.4954 |
1.5356 |
|
1.5262 |
2.1754 |
2.1754 |
1.0945 |
1.0945 |
2.1714 |
2.1745 |
2.1745 |
| C5 |
4.9281 |
3.8368 |
2.5247 |
1.5262 |
| 2.7701 |
2.7701 |
2.1653 |
2.1653 |
1.0927 |
1.0947 |
1.0947 |
| H6 |
3.1436 |
2.0857 |
1.0952 |
2.1754 |
2.7701 |
| 1.7634 |
2.5143 |
3.0696 |
3.7755 |
2.5790 |
3.1262 |
| H7 |
3.1436 |
2.0857 |
1.0952 |
2.1754 |
2.7701 |
1.7634 |
| 3.0696 |
2.5143 |
3.7755 |
3.1262 |
2.5790 |
| H8 |
3.5506 |
2.7275 |
2.1568 |
1.0945 |
2.1653 |
2.5143 |
3.0696 |
| 1.7584 |
2.5082 |
2.5240 |
3.0795 |
| H9 |
3.5506 |
2.7275 |
2.1568 |
1.0945 |
2.1653 |
3.0696 |
2.5143 |
1.7584 |
| 2.5082 |
3.0795 |
2.5240 |
| H10 |
5.6714 |
4.6557 |
3.4808 |
2.1714 |
1.0927 |
3.7755 |
3.7755 |
2.5082 |
2.5082 |
| 1.7681 |
1.7681 |
| H11 |
5.2610 |
4.1491 |
2.7833 |
2.1745 |
1.0947 |
2.5790 |
3.1262 |
2.5240 |
3.0795 |
1.7681 |
| 1.7704 |
| H12 |
5.2610 |
4.1491 |
2.7833 |
2.1745 |
1.0947 |
3.1262 |
2.5790 |
3.0795 |
2.5240 |
1.7681 |
1.7704 |
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Maximum atom distance is 5.6714Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.229 |
|
C2 |
C3 |
C4 |
112.378 |
|
C3 |
C4 |
C5 |
111.094 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.078 |
|
C2 |
C3 |
H7 |
108.078 |
|
C3 |
C4 |
H8 |
109.031 |
|
C3 |
C4 |
H9 |
109.031 |
|
C4 |
C3 |
H6 |
110.446 |
|
C4 |
C3 |
H7 |
110.446 |
|
C4 |
C5 |
H10 |
110.937 |
|
C4 |
C5 |
H11 |
111.062 |
|
C4 |
C5 |
H12 |
111.062 |
|
C5 |
C4 |
H8 |
110.342 |
|
C5 |
C4 |
H9 |
110.342 |
|
H6 |
C3 |
H7 |
107.234 |
|
H8 |
C4 |
H9 |
106.894 |
|
H10 |
C5 |
H11 |
107.859 |
|
H10 |
C5 |
H12 |
107.859 |
|
H11 |
C5 |
H12 |
107.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.