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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 C5H7N (Cyclobutanecarbonitrile)
1A' CS
1910171554
InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2 INChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N
MP3/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.6404 |
2.1081 |
0.0000 |
|
-0.8702 |
1.3905 |
2.1081 |
| C2 |
0.7494 |
1.3651 |
0.0000 |
|
-0.3975 |
0.6352 |
1.3651 |
| C3 |
-0.3484 |
0.3958 |
0.0000 |
|
0.1848 |
-0.2954 |
0.3958 |
| C4 |
-0.8927 |
-1.6872 |
0.0000 |
|
0.4735 |
-0.7567 |
-1.6872 |
| C5 |
-0.3484 |
-0.7215 |
1.0801 |
|
1.1005 |
0.2776 |
-0.7215 |
| C6 |
-0.3484 |
-0.7215 |
-1.0801 |
|
-0.7308 |
-0.8683 |
-0.7215 |
| H7 |
-1.3025 |
0.9317 |
0.0000 |
|
0.6909 |
-1.1041 |
0.9317 |
| H8 |
-1.9864 |
-1.7155 |
0.0000 |
|
1.0537 |
-1.6839 |
-1.7155 |
| H9 |
-0.5140 |
-2.7118 |
0.0000 |
|
0.2727 |
-0.4358 |
-2.7118 |
| H10 |
0.6730 |
-0.9775 |
1.3747 |
|
0.8084 |
1.2997 |
-0.9775 |
| H11 |
-0.9470 |
-0.5447 |
1.9767 |
|
2.1780 |
0.2458 |
-0.5447 |
| H12 |
0.6730 |
-0.9775 |
-1.3747 |
|
-1.5223 |
-0.1588 |
-0.9775 |
| H13 |
-0.9470 |
-0.5447 |
-1.9767 |
|
-1.1733 |
-1.8513 |
-0.5447 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1601 |
2.6243 |
4.5629 |
3.6233 |
3.6233 |
3.1692 |
5.2700 |
5.2794 |
3.5137 |
4.1999 |
3.5137 |
4.1999 |
| C2 |
1.1601 |
|
1.4645 |
3.4659 |
2.5934 |
2.5934 |
2.0971 |
4.1200 |
4.2682 |
2.7172 |
3.2299 |
2.7172 |
3.2299 |
| C3 |
2.6243 |
1.4645 |
| 2.1529 |
1.5541 |
1.5541 |
1.0943 |
2.6722 |
3.1120 |
2.1952 |
2.2694 |
2.1952 |
2.2694 |
| C4 |
4.5629 |
3.4659 |
2.1529 |
|
1.5477 |
1.5477 |
2.6508 |
1.0941 |
1.0923 |
2.2011 |
2.2838 |
2.2011 |
2.2838 |
| C5 |
3.6233 |
2.5934 |
1.5541 |
1.5477 |
| 2.1603 |
2.1932 |
2.1994 |
2.2705 |
1.0934 |
1.0924 |
2.6712 |
3.1199 |
| C6 |
3.6233 |
2.5934 |
1.5541 |
1.5477 |
2.1603 |
| 2.1932 |
2.1994 |
2.2705 |
2.6712 |
3.1199 |
1.0934 |
1.0924 |
| H7 |
3.1692 |
2.0971 |
1.0943 |
2.6508 |
2.1932 |
2.1932 |
| 2.7341 |
3.7278 |
3.0720 |
2.4927 |
3.0720 |
2.4927 |
| H8 |
5.2700 |
4.1200 |
2.6722 |
1.0941 |
2.1994 |
2.1994 |
2.7341 |
| 1.7778 |
3.0833 |
2.5216 |
3.0833 |
2.5216 |
| H9 |
5.2794 |
4.2682 |
3.1120 |
1.0923 |
2.2705 |
2.2705 |
3.7278 |
1.7778 |
| 2.5113 |
2.9650 |
2.5113 |
2.9650 |
| H10 |
3.5137 |
2.7172 |
2.1952 |
2.2011 |
1.0934 |
2.6712 |
3.0720 |
3.0833 |
2.5113 |
| 1.7815 |
2.7494 |
3.7475 |
| H11 |
4.1999 |
3.2299 |
2.2694 |
2.2838 |
1.0924 |
3.1199 |
2.4927 |
2.5216 |
2.9650 |
1.7815 |
| 3.7475 |
3.9534 |
| H12 |
3.5137 |
2.7172 |
2.1952 |
2.2011 |
2.6712 |
1.0934 |
3.0720 |
3.0833 |
2.5113 |
2.7494 |
3.7475 |
| 1.7815 |
| H13 |
4.1999 |
3.2299 |
2.2694 |
2.2838 |
3.1199 |
1.0924 |
2.4927 |
2.5216 |
2.9650 |
3.7475 |
3.9534 |
1.7815 |
|
Maximum atom distance is 5.2794Å
between atoms N1 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.383 |
|
C2 |
C3 |
C5 |
118.415 |
|
C2 |
C3 |
C6 |
118.415 |
|
C3 |
C5 |
C4 |
87.909 |
|
C3 |
C6 |
C4 |
87.909 |
|
C5 |
C3 |
C6 |
88.060 |
|
C5 |
C4 |
C6 |
88.519 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
109.236 |
|
C3 |
C5 |
H10 |
110.827 |
|
C3 |
C5 |
H11 |
117.004 |
|
C3 |
C6 |
H12 |
110.827 |
|
C3 |
C6 |
H13 |
117.004 |
|
C4 |
C5 |
H10 |
111.744 |
|
C4 |
C5 |
H11 |
118.759 |
|
C4 |
C6 |
H12 |
111.744 |
|
C4 |
C6 |
H13 |
118.759 |
|
C5 |
C3 |
H7 |
110.616 |
|
C5 |
C4 |
H8 |
111.572 |
|
C5 |
C4 |
H9 |
117.604 |
|
C6 |
C3 |
H7 |
110.616 |
|
C6 |
C4 |
H8 |
111.572 |
|
C6 |
C4 |
H9 |
117.604 |
|
H8 |
C4 |
H9 |
108.797 |
|
H10 |
C5 |
H11 |
109.184 |
|
H12 |
C6 |
H13 |
109.184 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.