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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
TPSSh/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6042 |
0.3889 |
0.0000 |
|
2.6203 |
0.2586 |
0.0000 |
| C2 |
-1.4553 |
0.5048 |
0.0000 |
|
1.5345 |
-0.1342 |
0.0000 |
| C3 |
0.0000 |
0.6312 |
0.0000 |
|
0.1541 |
-0.6121 |
0.0000 |
| C4 |
0.7165 |
-0.7315 |
0.0000 |
|
-0.8734 |
0.5345 |
0.0000 |
| C5 |
2.2348 |
-0.5663 |
0.0000 |
|
-2.3055 |
0.0036 |
0.0000 |
| H6 |
0.2912 |
1.2130 |
0.8795 |
|
0.0138 |
-1.2474 |
0.8795 |
| H7 |
0.2912 |
1.2130 |
-0.8795 |
|
0.0138 |
-1.2474 |
-0.8795 |
| H8 |
0.3979 |
-1.2994 |
0.8771 |
|
-0.7031 |
1.1630 |
0.8771 |
| H9 |
0.3979 |
-1.2994 |
-0.8771 |
|
-0.7031 |
1.1630 |
-0.8771 |
| H10 |
2.7287 |
-1.5397 |
0.0000 |
|
-3.0221 |
0.8270 |
0.0000 |
| H11 |
2.5733 |
-0.0191 |
0.8838 |
|
-2.5001 |
-0.6096 |
0.8838 |
| H12 |
2.5733 |
-0.0191 |
-0.8838 |
|
-2.5001 |
-0.6096 |
-0.8838 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1547 |
2.6154 |
3.5046 |
4.9324 |
3.1362 |
3.1362 |
3.5542 |
3.5542 |
5.6709 |
5.2682 |
5.2682 |
| C2 |
1.1547 |
|
1.4608 |
2.4990 |
3.8424 |
2.0797 |
2.0797 |
2.7311 |
2.7311 |
4.6568 |
4.1575 |
4.1575 |
| C3 |
2.6154 |
1.4608 |
|
1.5395 |
2.5354 |
1.0940 |
1.0940 |
2.1575 |
2.1575 |
3.4869 |
2.7975 |
2.7975 |
| C4 |
3.5046 |
2.4990 |
1.5395 |
|
1.5273 |
2.1761 |
2.1761 |
1.0924 |
1.0924 |
2.1685 |
2.1763 |
2.1763 |
| C5 |
4.9324 |
3.8424 |
2.5354 |
1.5273 |
| 2.7780 |
2.7780 |
2.1636 |
2.1636 |
1.0916 |
1.0932 |
1.0932 |
| H6 |
3.1362 |
2.0797 |
1.0940 |
2.1761 |
2.7780 |
| 1.7590 |
2.5147 |
3.0675 |
3.7806 |
2.5935 |
3.1361 |
| H7 |
3.1362 |
2.0797 |
1.0940 |
2.1761 |
2.7780 |
1.7590 |
| 3.0675 |
2.5147 |
3.7806 |
3.1361 |
2.5935 |
| H8 |
3.5542 |
2.7311 |
2.1575 |
1.0924 |
2.1636 |
2.5147 |
3.0675 |
| 1.7543 |
2.5020 |
2.5242 |
3.0777 |
| H9 |
3.5542 |
2.7311 |
2.1575 |
1.0924 |
2.1636 |
3.0675 |
2.5147 |
1.7543 |
| 2.5020 |
3.0777 |
2.5242 |
| H10 |
5.6709 |
4.6568 |
3.4869 |
2.1685 |
1.0916 |
3.7806 |
3.7806 |
2.5020 |
2.5020 |
| 1.7656 |
1.7656 |
| H11 |
5.2682 |
4.1575 |
2.7975 |
2.1763 |
1.0932 |
2.5935 |
3.1361 |
2.5242 |
3.0777 |
1.7656 |
| 1.7675 |
| H12 |
5.2682 |
4.1575 |
2.7975 |
2.1763 |
1.0932 |
3.1361 |
2.5935 |
3.0777 |
2.5242 |
1.7656 |
1.7675 |
|
Maximum atom distance is 5.6709Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.203 |
|
C2 |
C3 |
C4 |
112.771 |
|
C3 |
C4 |
C5 |
111.523 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.129 |
|
C2 |
C3 |
H7 |
108.129 |
|
C3 |
C4 |
H8 |
108.931 |
|
C3 |
C4 |
H9 |
108.931 |
|
C4 |
C3 |
H6 |
110.297 |
|
C4 |
C3 |
H7 |
110.297 |
|
C4 |
C5 |
H10 |
110.693 |
|
C4 |
C5 |
H11 |
111.221 |
|
C4 |
C5 |
H12 |
111.221 |
|
C5 |
C4 |
H8 |
110.252 |
|
C5 |
C4 |
H9 |
110.252 |
|
H6 |
C3 |
H7 |
107.014 |
|
H8 |
C4 |
H9 |
106.822 |
|
H10 |
C5 |
H11 |
107.833 |
|
H10 |
C5 |
H12 |
107.833 |
|
H11 |
C5 |
H12 |
107.891 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.