|
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 CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
CCSD(T)=FULL/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6138 |
0.3350 |
0.0000 |
|
2.6198 |
0.2839 |
0.0000 |
| C2 |
-1.4616 |
0.4891 |
0.0000 |
|
1.5353 |
-0.1347 |
0.0000 |
| C3 |
0.0000 |
0.6391 |
0.0000 |
|
0.1491 |
-0.6214 |
0.0000 |
| C4 |
0.7239 |
-0.7159 |
0.0000 |
|
-0.8709 |
0.5273 |
0.0000 |
| C5 |
2.2415 |
-0.5363 |
0.0000 |
|
-2.3048 |
-0.0013 |
0.0000 |
| H6 |
0.2842 |
1.2203 |
0.8819 |
|
0.0083 |
-1.2529 |
0.8819 |
| H7 |
0.2842 |
1.2203 |
-0.8819 |
|
0.0083 |
-1.2529 |
-0.8819 |
| H8 |
0.4103 |
-1.2848 |
0.8796 |
|
-0.6987 |
1.1536 |
0.8796 |
| H9 |
0.4103 |
-1.2848 |
-0.8796 |
|
-0.6987 |
1.1536 |
-0.8796 |
| H10 |
2.7478 |
-1.5039 |
0.0000 |
|
-3.0228 |
0.8215 |
0.0000 |
| H11 |
2.5684 |
0.0162 |
0.8856 |
|
-2.4937 |
-0.6149 |
0.8856 |
| H12 |
2.5684 |
0.0162 |
-0.8856 |
|
-2.4937 |
-0.6149 |
-0.8856 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1625 |
2.6314 |
3.4992 |
4.9329 |
3.1559 |
3.1559 |
3.5415 |
3.5415 |
5.6682 |
5.2669 |
5.2669 |
| C2 |
1.1625 |
|
1.4693 |
2.4956 |
3.8425 |
2.0881 |
2.0881 |
2.7247 |
2.7247 |
4.6573 |
4.1531 |
4.1531 |
| C3 |
2.6314 |
1.4693 |
|
1.5362 |
2.5310 |
1.0937 |
1.0937 |
2.1548 |
2.1548 |
3.4846 |
2.7872 |
2.7872 |
| C4 |
3.4992 |
2.4956 |
1.5362 |
|
1.5282 |
2.1725 |
2.1725 |
1.0935 |
1.0935 |
2.1719 |
2.1731 |
2.1731 |
| C5 |
4.9329 |
3.8425 |
2.5310 |
1.5282 |
| 2.7739 |
2.7739 |
2.1650 |
2.1650 |
1.0921 |
1.0938 |
1.0938 |
| H6 |
3.1559 |
2.0881 |
1.0937 |
2.1725 |
2.7739 |
| 1.7637 |
2.5082 |
3.0649 |
3.7773 |
2.5821 |
3.1291 |
| H7 |
3.1559 |
2.0881 |
1.0937 |
2.1725 |
2.7739 |
1.7637 |
| 3.0649 |
2.5082 |
3.7773 |
3.1291 |
2.5821 |
| H8 |
3.5415 |
2.7247 |
2.1548 |
1.0935 |
2.1650 |
2.5082 |
3.0649 |
| 1.7592 |
2.5071 |
2.5199 |
3.0767 |
| H9 |
3.5415 |
2.7247 |
2.1548 |
1.0935 |
2.1650 |
3.0649 |
2.5082 |
1.7592 |
| 2.5071 |
3.0767 |
2.5199 |
| H10 |
5.6682 |
4.6573 |
3.4846 |
2.1719 |
1.0921 |
3.7773 |
3.7773 |
2.5071 |
2.5071 |
| 1.7685 |
1.7685 |
| H11 |
5.2669 |
4.1531 |
2.7872 |
2.1731 |
1.0938 |
2.5821 |
3.1291 |
2.5199 |
3.0767 |
1.7685 |
| 1.7713 |
| H12 |
5.2669 |
4.1531 |
2.7872 |
2.1731 |
1.0938 |
3.1291 |
2.5821 |
3.0767 |
2.5199 |
1.7685 |
1.7713 |
|
Maximum atom distance is 5.6682Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.242 |
|
C2 |
C3 |
C4 |
112.255 |
|
C3 |
C4 |
C5 |
111.366 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.223 |
|
C2 |
C3 |
H7 |
108.223 |
|
C3 |
C4 |
H8 |
108.889 |
|
C3 |
C4 |
H9 |
108.889 |
|
C4 |
C3 |
H6 |
110.259 |
|
C4 |
C3 |
H7 |
110.259 |
|
C4 |
C5 |
H10 |
110.870 |
|
C4 |
C5 |
H11 |
110.859 |
|
C4 |
C5 |
H12 |
110.859 |
|
C5 |
C4 |
H8 |
110.238 |
|
C5 |
C4 |
H9 |
110.238 |
|
H6 |
C3 |
H7 |
107.470 |
|
H8 |
C4 |
H9 |
107.109 |
|
H10 |
C5 |
H11 |
108.005 |
|
H10 |
C5 |
H12 |
108.005 |
|
H11 |
C5 |
H12 |
108.126 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.