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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H5N (Bicyclo[1.1.0]butane-1-carbonitrile)
1A' CS
1910171554
InChI=1S/C5H5N/c6-3-5-1-4(5)2-5/h4H,1-2H2 INChIKey=BPPMXXJOMACYJD-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.1281 |
0.6758 |
2.0629 |
|
2.0598 |
0.1707 |
0.6758 |
| H2 |
1.1328 |
1.6732 |
1.2275 |
|
1.2507 |
-1.1072 |
1.6732 |
| C3 |
0.2870 |
1.0124 |
1.1309 |
|
1.1366 |
-0.2636 |
1.0124 |
| H4 |
-0.1281 |
0.6758 |
-2.0629 |
|
-2.0651 |
0.0854 |
0.6758 |
| H5 |
1.1328 |
1.6732 |
-1.2275 |
|
-1.2038 |
-1.1579 |
1.6732 |
| C6 |
0.2870 |
1.0124 |
-1.1309 |
|
-1.1247 |
-0.3104 |
1.0124 |
| C7 |
0.2870 |
0.0349 |
0.0000 |
|
0.0059 |
-0.2870 |
0.0349 |
| H8 |
-1.7193 |
1.1418 |
0.0000 |
|
-0.0355 |
1.7189 |
1.1418 |
| C9 |
-0.6543 |
1.1883 |
0.0000 |
|
-0.0135 |
0.6541 |
1.1883 |
| N10 |
-0.2177 |
-2.4571 |
0.0000 |
|
-0.0045 |
0.2176 |
-2.4571 |
| C11 |
-0.0012 |
-1.3546 |
0.0000 |
|
-0.0000 |
0.0012 |
-1.3546 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
C3 |
H4 |
H5 |
C6 |
C7 |
H8 |
C9 |
N10 |
C11 |
| H1 |
| 1.8117 |
1.0743 |
4.1257 |
3.6621 |
3.2382 |
2.1997 |
2.6465 |
2.1897 |
3.7522 |
2.8972 |
| H2 |
1.8117 |
|
1.0777 |
3.6621 |
2.4551 |
2.5912 |
2.2150 |
3.1501 |
2.2216 |
4.5156 |
3.4584 |
| C3 |
1.0743 |
1.0777 |
| 3.2382 |
2.5912 |
2.2618 |
1.4948 |
2.3067 |
1.4819 |
3.6839 |
2.6390 |
| H4 |
4.1257 |
3.6621 |
3.2382 |
| 1.8117 |
1.0743 |
2.1997 |
2.6465 |
2.1897 |
3.7522 |
2.8972 |
| H5 |
3.6621 |
2.4551 |
2.5912 |
1.8117 |
|
1.0777 |
2.2150 |
3.1501 |
2.2216 |
4.5156 |
3.4584 |
| C6 |
3.2382 |
2.5912 |
2.2618 |
1.0743 |
1.0777 |
|
1.4948 |
2.3067 |
1.4819 |
3.6839 |
2.6390 |
| C7 |
2.1997 |
2.2150 |
1.4948 |
2.1997 |
2.2150 |
1.4948 |
| 2.2914 |
1.4887 |
2.5427 |
1.4191 |
| H8 |
2.6465 |
3.1501 |
2.3067 |
2.6465 |
3.1501 |
2.3067 |
2.2914 |
|
1.0660 |
3.8996 |
3.0304 |
| C9 |
2.1897 |
2.2216 |
1.4819 |
2.1897 |
2.2216 |
1.4819 |
1.4887 |
1.0660 |
| 3.6715 |
2.6254 |
| N10 |
3.7522 |
4.5156 |
3.6839 |
3.7522 |
4.5156 |
3.6839 |
2.5427 |
3.8996 |
3.6715 |
|
1.1236 |
| C11 |
2.8972 |
3.4584 |
2.6390 |
2.8972 |
3.4584 |
2.6390 |
1.4191 |
3.0304 |
2.6254 |
1.1236 |
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Maximum atom distance is 4.5156Å
between atoms H2 and N10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C3 |
C7 |
C6 |
98.327 |
|
C3 |
C7 |
C9 |
59.562 |
|
C3 |
C7 |
C11 |
129.812 |
|
C3 |
C9 |
C6 |
99.488 |
|
C3 |
C9 |
C7 |
60.422 |
|
C6 |
C7 |
C9 |
59.562 |
|
C6 |
C7 |
C11 |
129.812 |
|
C6 |
C9 |
C7 |
60.422 |
|
C7 |
C3 |
C9 |
60.016 |
|
C7 |
C6 |
C9 |
60.016 |
|
C7 |
C11 |
N10 |
179.386 |
|
C9 |
C7 |
C11 |
129.060 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C3 |
H2 |
114.683 |
|
H1 |
C3 |
C7 |
116.839 |
|
H1 |
C3 |
C9 |
116.985 |
|
H2 |
C3 |
C7 |
117.958 |
|
H2 |
C3 |
C9 |
119.612 |
|
C3 |
C9 |
H8 |
129.007 |
|
H4 |
C6 |
H5 |
114.683 |
|
H4 |
C6 |
C7 |
116.839 |
|
H4 |
C6 |
C9 |
116.985 |
|
H5 |
C6 |
C7 |
117.958 |
|
H5 |
C6 |
C9 |
119.612 |
|
C6 |
C9 |
H8 |
129.007 |
|
C7 |
C9 |
H8 |
126.718 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.