|
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 GeSe (phenyl cyanide)
1A1 C2V
1910171554
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H INChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N
CISD/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
3.2009 |
|
3.2009 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
2.0441 |
|
2.0441 |
0.0000 |
0.0000 |
C3 |
0.0000 |
0.0000 |
0.6073 |
|
0.6073 |
0.0000 |
0.0000 |
C4 |
0.0000 |
1.2126 |
-0.0902 |
|
-0.0902 |
1.2126 |
0.0000 |
C5 |
0.0000 |
-1.2126 |
-0.0902 |
|
-0.0902 |
-1.2126 |
0.0000 |
C6 |
0.0000 |
1.2080 |
-1.4815 |
|
-1.4815 |
1.2080 |
0.0000 |
C7 |
0.0000 |
-1.2080 |
-1.4815 |
|
-1.4815 |
-1.2080 |
0.0000 |
C8 |
0.0000 |
0.0000 |
-2.1780 |
|
-2.1780 |
0.0000 |
0.0000 |
H9 |
0.0000 |
2.1443 |
0.4560 |
|
0.4560 |
2.1443 |
0.0000 |
H10 |
0.0000 |
-2.1443 |
0.4560 |
|
0.4560 |
-2.1443 |
0.0000 |
H11 |
0.0000 |
2.1439 |
-2.0198 |
|
-2.0198 |
2.1439 |
0.0000 |
H12 |
0.0000 |
-2.1439 |
-2.0198 |
|
-2.0198 |
-2.1439 |
0.0000 |
H13 |
0.0000 |
0.0000 |
-3.2580 |
|
-3.2580 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
|
1.1568 |
2.5936 |
3.5074 |
3.5074 |
4.8358 |
4.8358 |
5.3790 |
3.4832 |
3.4832 |
5.6438 |
5.6438 |
6.4589 |
C2 |
1.1568 |
|
1.4368 |
2.4547 |
2.4547 |
3.7269 |
3.7269 |
4.2222 |
2.6684 |
2.6684 |
4.5948 |
4.5948 |
5.3021 |
C3 |
2.5936 |
1.4368 |
|
1.3988 |
1.3988 |
2.4129 |
2.4129 |
2.7853 |
2.1496 |
2.1496 |
3.3909 |
3.3909 |
3.8653 |
C4 |
3.5074 |
2.4547 |
1.3988 |
| 2.4251 |
1.3914 |
2.7919 |
2.4144 |
1.0800 |
3.4010 |
2.1426 |
3.8716 |
3.3920 |
C5 |
3.5074 |
2.4547 |
1.3988 |
2.4251 |
| 2.7919 |
1.3914 |
2.4144 |
3.4010 |
1.0800 |
3.8716 |
2.1426 |
3.3920 |
C6 |
4.8358 |
3.7269 |
2.4129 |
1.3914 |
2.7919 |
| 2.4159 |
1.3944 |
2.1519 |
3.8719 |
1.0797 |
3.3948 |
2.1483 |
C7 |
4.8358 |
3.7269 |
2.4129 |
2.7919 |
1.3914 |
2.4159 |
|
1.3944 |
3.8719 |
2.1519 |
3.3948 |
1.0797 |
2.1483 |
C8 |
5.3790 |
4.2222 |
2.7853 |
2.4144 |
2.4144 |
1.3944 |
1.3944 |
| 3.3965 |
3.3965 |
2.1497 |
2.1497 |
1.0800 |
H9 |
3.4832 |
2.6684 |
2.1496 |
1.0800 |
3.4010 |
2.1519 |
3.8719 |
3.3965 |
| 4.2886 |
2.4758 |
4.9516 |
4.2886 |
H10 |
3.4832 |
2.6684 |
2.1496 |
3.4010 |
1.0800 |
3.8719 |
2.1519 |
3.3965 |
4.2886 |
| 4.9516 |
2.4758 |
4.2886 |
H11 |
5.6438 |
4.5948 |
3.3909 |
2.1426 |
3.8716 |
1.0797 |
3.3948 |
2.1497 |
2.4758 |
4.9516 |
| 4.2878 |
2.4758 |
H12 |
5.6438 |
4.5948 |
3.3909 |
3.8716 |
2.1426 |
3.3948 |
1.0797 |
2.1497 |
4.9516 |
2.4758 |
4.2878 |
| 2.4758 |
H13 |
6.4589 |
5.3021 |
3.8653 |
3.3920 |
3.3920 |
2.1483 |
2.1483 |
1.0800 |
4.2886 |
4.2886 |
2.4758 |
2.4758 |
|
Maximum atom distance is 6.4589Å
between atoms N1 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
180.000 |
|
C2 |
C3 |
C4 |
119.907 |
C2 |
C3 |
C5 |
119.907 |
|
C3 |
C4 |
C6 |
119.717 |
C3 |
C5 |
C7 |
119.717 |
|
C4 |
C3 |
C5 |
120.187 |
C4 |
C6 |
C8 |
120.157 |
|
C5 |
C7 |
C8 |
120.157 |
C6 |
C8 |
C7 |
120.065 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
C4 |
H9 |
119.717 |
|
C3 |
C5 |
H10 |
119.717 |
C4 |
C6 |
H11 |
119.714 |
|
C5 |
C7 |
H12 |
119.714 |
C6 |
C4 |
H9 |
120.566 |
|
C6 |
C8 |
H13 |
119.968 |
C7 |
C5 |
H10 |
120.566 |
|
C7 |
C8 |
H13 |
119.968 |
C8 |
C6 |
H11 |
120.129 |
|
C8 |
C7 |
H12 |
120.129 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.