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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
BLYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6193 |
0.4196 |
0.0000 |
|
-2.6386 |
-0.2735 |
0.0000 |
| C2 |
-1.4617 |
0.5235 |
0.0000 |
|
-1.5475 |
0.1269 |
0.0000 |
| C3 |
0.0000 |
0.6337 |
0.0000 |
|
-0.1642 |
0.6121 |
0.0000 |
| C4 |
0.7173 |
-0.7425 |
0.0000 |
|
0.8852 |
-0.5313 |
0.0000 |
| C5 |
2.2475 |
-0.5936 |
0.0000 |
|
2.3246 |
0.0091 |
0.0000 |
| H6 |
0.3025 |
1.2173 |
0.8815 |
|
-0.0233 |
1.2541 |
0.8815 |
| H7 |
0.3025 |
1.2173 |
-0.8815 |
|
-0.0233 |
1.2541 |
-0.8815 |
| H8 |
0.3923 |
-1.3122 |
0.8798 |
|
0.7190 |
-1.1657 |
0.8798 |
| H9 |
0.3923 |
-1.3122 |
-0.8798 |
|
0.7190 |
-1.1657 |
-0.8798 |
| H10 |
2.7333 |
-1.5763 |
0.0000 |
|
3.0484 |
-0.8142 |
0.0000 |
| H11 |
2.5969 |
-0.0489 |
0.8870 |
|
2.5208 |
0.6257 |
0.8870 |
| H12 |
2.5969 |
-0.0489 |
-0.8870 |
|
2.5208 |
0.6257 |
-0.8870 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1622 |
2.6281 |
3.5332 |
4.9712 |
3.1544 |
3.1544 |
3.5837 |
3.5837 |
5.7126 |
5.3118 |
5.3118 |
| C2 |
1.1622 |
|
1.4659 |
2.5201 |
3.8738 |
2.0906 |
2.0906 |
2.7535 |
2.7535 |
4.6913 |
4.1936 |
4.1936 |
| C3 |
2.6281 |
1.4659 |
|
1.5519 |
2.5608 |
1.0996 |
1.0996 |
2.1713 |
2.1713 |
3.5150 |
2.8278 |
2.8278 |
| C4 |
3.5332 |
2.5201 |
1.5519 |
|
1.5374 |
2.1886 |
2.1886 |
1.0974 |
1.0974 |
2.1816 |
2.1910 |
2.1910 |
| C5 |
4.9712 |
3.8738 |
2.5608 |
1.5374 |
| 2.7999 |
2.7999 |
2.1754 |
2.1754 |
1.0963 |
1.0980 |
1.0980 |
| H6 |
3.1544 |
2.0906 |
1.0996 |
2.1886 |
2.7999 |
| 1.7629 |
2.5311 |
3.0836 |
3.8066 |
2.6206 |
3.1615 |
| H7 |
3.1544 |
2.0906 |
1.0996 |
2.1886 |
2.7999 |
1.7629 |
| 3.0836 |
2.5311 |
3.8066 |
3.1615 |
2.6206 |
| H8 |
3.5837 |
2.7535 |
2.1713 |
1.0974 |
2.1754 |
2.5311 |
3.0836 |
| 1.7595 |
2.5147 |
2.5409 |
3.0948 |
| H9 |
3.5837 |
2.7535 |
2.1713 |
1.0974 |
2.1754 |
3.0836 |
2.5311 |
1.7595 |
| 2.5147 |
3.0948 |
2.5409 |
| H10 |
5.7126 |
4.6913 |
3.5150 |
2.1816 |
1.0963 |
3.8066 |
3.8066 |
2.5147 |
2.5147 |
| 1.7716 |
1.7716 |
| H11 |
5.3118 |
4.1936 |
2.8278 |
2.1910 |
1.0980 |
2.6206 |
3.1615 |
2.5409 |
3.0948 |
1.7716 |
| 1.7740 |
| H12 |
5.3118 |
4.1936 |
2.8278 |
2.1910 |
1.0980 |
3.1615 |
2.6206 |
3.0948 |
2.5409 |
1.7716 |
1.7740 |
|
Maximum atom distance is 5.7126Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.178 |
|
C2 |
C3 |
C4 |
113.220 |
|
C3 |
C4 |
C5 |
111.970 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.313 |
|
C2 |
C3 |
H7 |
108.313 |
|
C3 |
C4 |
H8 |
108.875 |
|
C3 |
C4 |
H9 |
108.875 |
|
C4 |
C3 |
H6 |
110.090 |
|
C4 |
C3 |
H7 |
110.090 |
|
C4 |
C5 |
H10 |
110.743 |
|
C4 |
C5 |
H11 |
111.391 |
|
C4 |
C5 |
H12 |
111.391 |
|
C5 |
C4 |
H8 |
110.185 |
|
C5 |
C4 |
H9 |
110.185 |
|
H6 |
C3 |
H7 |
106.575 |
|
H8 |
C4 |
H9 |
106.589 |
|
H10 |
C5 |
H11 |
107.683 |
|
H10 |
C5 |
H12 |
107.683 |
|
H11 |
C5 |
H12 |
107.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.