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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 GeSe (phenyl cyanide)
1A1 C2V
1910171554
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H INChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
3.3295 |
|
3.3295 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
2.0999 |
|
2.0999 |
0.0000 |
0.0000 |
C3 |
0.0000 |
0.0000 |
0.6205 |
|
0.6205 |
0.0000 |
0.0000 |
C4 |
0.0000 |
1.2580 |
-0.0941 |
|
-0.0941 |
1.2580 |
0.0000 |
C5 |
0.0000 |
-1.2580 |
-0.0941 |
|
-0.0941 |
-1.2580 |
0.0000 |
C6 |
0.0000 |
1.2489 |
-1.5326 |
|
-1.5326 |
1.2489 |
0.0000 |
C7 |
0.0000 |
-1.2489 |
-1.5326 |
|
-1.5326 |
-1.2489 |
0.0000 |
C8 |
0.0000 |
0.0000 |
-2.2534 |
|
-2.2534 |
0.0000 |
0.0000 |
H9 |
0.0000 |
2.2038 |
0.4644 |
|
0.4644 |
2.2038 |
0.0000 |
H10 |
0.0000 |
-2.2038 |
0.4644 |
|
0.4644 |
-2.2038 |
0.0000 |
H11 |
0.0000 |
2.2022 |
-2.0817 |
|
-2.0817 |
2.2022 |
0.0000 |
H12 |
0.0000 |
-2.2022 |
-2.0817 |
|
-2.0817 |
-2.2022 |
0.0000 |
H13 |
0.0000 |
0.0000 |
-3.3537 |
|
-3.3537 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
H9 |
H10 |
H11 |
H12 |
H13 |
N1 |
|
1.2296 |
2.7090 |
3.6474 |
3.6474 |
5.0199 |
5.0199 |
5.5829 |
3.6146 |
3.6146 |
5.8421 |
5.8421 |
6.6831 |
C2 |
1.2296 |
|
1.4794 |
2.5291 |
2.5291 |
3.8412 |
3.8412 |
4.3534 |
2.7444 |
2.7444 |
4.7260 |
4.7260 |
5.4536 |
C3 |
2.7090 |
1.4794 |
|
1.4468 |
1.4468 |
2.4890 |
2.4890 |
2.8739 |
2.2093 |
2.2093 |
3.4859 |
3.4859 |
3.9742 |
C4 |
3.6474 |
2.5291 |
1.4468 |
| 2.5160 |
1.4385 |
2.8903 |
2.4991 |
1.0984 |
3.5065 |
2.2004 |
3.9904 |
3.4939 |
C5 |
3.6474 |
2.5291 |
1.4468 |
2.5160 |
| 2.8903 |
1.4385 |
2.4991 |
3.5065 |
1.0984 |
3.9904 |
2.2004 |
3.4939 |
C6 |
5.0199 |
3.8412 |
2.4890 |
1.4385 |
2.8903 |
| 2.4977 |
1.4420 |
2.2135 |
3.9885 |
1.1001 |
3.4944 |
2.2082 |
C7 |
5.0199 |
3.8412 |
2.4890 |
2.8903 |
1.4385 |
2.4977 |
|
1.4420 |
3.9885 |
2.2135 |
3.4944 |
1.1001 |
2.2082 |
C8 |
5.5829 |
4.3534 |
2.8739 |
2.4991 |
2.4991 |
1.4420 |
1.4420 |
| 3.4990 |
3.4990 |
2.2088 |
2.2088 |
1.1002 |
H9 |
3.6146 |
2.7444 |
2.2093 |
1.0984 |
3.5065 |
2.2135 |
3.9885 |
3.4990 |
| 4.4075 |
2.5461 |
5.0887 |
4.4084 |
H10 |
3.6146 |
2.7444 |
2.2093 |
3.5065 |
1.0984 |
3.9885 |
2.2135 |
3.4990 |
4.4075 |
| 5.0887 |
2.5461 |
4.4084 |
H11 |
5.8421 |
4.7260 |
3.4859 |
2.2004 |
3.9904 |
1.1001 |
3.4944 |
2.2088 |
2.5461 |
5.0887 |
| 4.4043 |
2.5431 |
H12 |
5.8421 |
4.7260 |
3.4859 |
3.9904 |
2.2004 |
3.4944 |
1.1001 |
2.2088 |
5.0887 |
2.5461 |
4.4043 |
| 2.5431 |
H13 |
6.6831 |
5.4536 |
3.9742 |
3.4939 |
3.4939 |
2.2082 |
2.2082 |
1.1002 |
4.4084 |
4.4084 |
2.5431 |
2.5431 |
|
Maximum atom distance is 6.6831Å
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 |
119.598 |
C2 |
C3 |
C5 |
119.598 |
|
C3 |
C4 |
C6 |
119.234 |
C3 |
C5 |
C7 |
119.234 |
|
C4 |
C3 |
C5 |
120.803 |
C4 |
C6 |
C8 |
120.359 |
|
C5 |
C7 |
C8 |
120.359 |
C6 |
C8 |
C7 |
120.011 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C3 |
C4 |
H9 |
119.837 |
|
C3 |
C5 |
H10 |
119.837 |
C4 |
C6 |
H11 |
119.577 |
|
C5 |
C7 |
H12 |
119.577 |
C6 |
C4 |
H9 |
120.929 |
|
C6 |
C8 |
H13 |
119.995 |
C7 |
C5 |
H10 |
120.929 |
|
C7 |
C8 |
H13 |
119.995 |
C8 |
C6 |
H11 |
120.063 |
|
C8 |
C7 |
H12 |
120.063 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.