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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
BLYP/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.6281 |
2.1447 |
0.0000 |
|
-0.8672 |
1.3779 |
2.1447 |
| C2 |
0.7334 |
1.3833 |
0.0000 |
|
-0.3907 |
0.6207 |
1.3833 |
| C3 |
-0.3559 |
0.4063 |
0.0000 |
|
0.1896 |
-0.3012 |
0.4063 |
| C4 |
-0.8461 |
-1.7283 |
0.0000 |
|
0.4507 |
-0.7161 |
-1.7283 |
| C5 |
-0.3559 |
-0.7282 |
1.0969 |
|
1.1179 |
0.2831 |
-0.7282 |
| C6 |
-0.3559 |
-0.7282 |
-1.0969 |
|
-0.7387 |
-0.8855 |
-0.7282 |
| H7 |
-1.3187 |
0.9432 |
0.0000 |
|
0.7024 |
-1.1160 |
0.9432 |
| H8 |
-1.9422 |
-1.8326 |
0.0000 |
|
1.0346 |
-1.6438 |
-1.8326 |
| H9 |
-0.3987 |
-2.7325 |
0.0000 |
|
0.2124 |
-0.3374 |
-2.7325 |
| H10 |
0.6671 |
-0.9502 |
1.4338 |
|
0.8581 |
1.3283 |
-0.9502 |
| H11 |
-0.9945 |
-0.5602 |
1.9759 |
|
2.2020 |
0.2108 |
-0.5602 |
| H12 |
0.6671 |
-0.9502 |
-1.4338 |
|
-1.5688 |
-0.1992 |
-0.9502 |
| H13 |
-0.9945 |
-0.5602 |
-1.9759 |
|
-1.1425 |
-1.8942 |
-0.5602 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
|
1.1748 |
2.6378 |
4.5959 |
3.6596 |
3.6596 |
3.1823 |
5.3447 |
5.2816 |
3.5436 |
4.2542 |
3.5436 |
4.2542 |
| C2 |
1.1748 |
|
1.4632 |
3.4896 |
2.6169 |
2.6169 |
2.0988 |
4.1835 |
4.2687 |
2.7395 |
3.2660 |
2.7395 |
3.2660 |
| C3 |
2.6378 |
1.4632 |
| 2.1903 |
1.5781 |
1.5781 |
1.1023 |
2.7440 |
3.1392 |
2.2231 |
2.2904 |
2.2231 |
2.2904 |
| C4 |
4.5959 |
3.4896 |
2.1903 |
|
1.5633 |
1.5633 |
2.7131 |
1.1011 |
1.0993 |
2.2251 |
2.3002 |
2.2251 |
2.3002 |
| C5 |
3.6596 |
2.6169 |
1.5781 |
1.5633 |
| 2.1937 |
2.2189 |
2.2225 |
2.2853 |
1.0997 |
1.0994 |
2.7386 |
3.1429 |
| C6 |
3.6596 |
2.6169 |
1.5781 |
1.5633 |
2.1937 |
| 2.2189 |
2.2225 |
2.2853 |
2.7386 |
3.1429 |
1.0997 |
1.0994 |
| H7 |
3.1823 |
2.0988 |
1.1023 |
2.7131 |
2.2189 |
2.2189 |
| 2.8450 |
3.7892 |
3.0958 |
2.5039 |
3.0958 |
2.5039 |
| H8 |
5.3447 |
4.1835 |
2.7440 |
1.1011 |
2.2225 |
2.2225 |
2.8450 |
| 1.7867 |
3.1053 |
2.5341 |
3.1053 |
2.5341 |
| H9 |
5.2816 |
4.2687 |
3.1392 |
1.0993 |
2.2853 |
2.2853 |
3.7892 |
1.7867 |
| 2.5236 |
2.9964 |
2.5236 |
2.9964 |
| H10 |
3.5436 |
2.7395 |
2.2231 |
2.2251 |
1.0997 |
2.7386 |
3.0958 |
3.1053 |
2.5236 |
| 1.7908 |
2.8676 |
3.8130 |
| H11 |
4.2542 |
3.2660 |
2.2904 |
2.3002 |
1.0994 |
3.1429 |
2.5039 |
2.5341 |
2.9964 |
1.7908 |
| 3.8130 |
3.9518 |
| H12 |
3.5436 |
2.7395 |
2.2231 |
2.2251 |
2.7386 |
1.0997 |
3.0958 |
3.1053 |
2.5236 |
2.8676 |
3.8130 |
| 1.7908 |
| H13 |
4.2542 |
3.2660 |
2.2904 |
2.3002 |
3.1429 |
1.0994 |
2.5039 |
2.5341 |
2.9964 |
3.8130 |
3.9518 |
1.7908 |
|
Maximum atom distance is 5.3447Å
between atoms N1 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.515 |
|
C2 |
C3 |
C5 |
118.685 |
|
C2 |
C3 |
C6 |
118.685 |
|
C3 |
C5 |
C4 |
88.411 |
|
C3 |
C6 |
C4 |
88.411 |
|
C5 |
C3 |
C6 |
88.067 |
|
C5 |
C4 |
C6 |
89.120 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H7 |
108.967 |
|
C3 |
C5 |
H10 |
110.983 |
|
C3 |
C5 |
H11 |
116.479 |
|
C3 |
C6 |
H12 |
110.983 |
|
C3 |
C6 |
H13 |
116.479 |
|
C4 |
C5 |
H10 |
112.182 |
|
C4 |
C5 |
H11 |
118.465 |
|
C4 |
C6 |
H12 |
112.182 |
|
C4 |
C6 |
H13 |
118.465 |
|
C5 |
C3 |
H7 |
110.497 |
|
C5 |
C4 |
H8 |
111.886 |
|
C5 |
C4 |
H9 |
117.181 |
|
C6 |
C3 |
H7 |
110.497 |
|
C6 |
C4 |
H8 |
111.886 |
|
C6 |
C4 |
H9 |
117.181 |
|
H8 |
C4 |
H9 |
108.581 |
|
H10 |
C5 |
H11 |
109.039 |
|
H12 |
C6 |
H13 |
109.039 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.