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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 C3H4N2 (1H-Pyrazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) INChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N
MP2=FULL/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.1043 |
0.7319 |
0.0000 |
|
-1.5463 |
-1.6040 |
0.0000 |
| C2 |
1.1155 |
0.3077 |
0.0000 |
|
-0.8560 |
-0.7786 |
0.0000 |
| H3 |
1.2619 |
-1.8937 |
0.0000 |
|
-1.9816 |
1.1189 |
0.0000 |
| C4 |
0.6614 |
-1.0015 |
0.0000 |
|
-1.0426 |
0.5944 |
0.0000 |
| H5 |
-1.4774 |
-1.6839 |
0.0000 |
|
0.5568 |
2.1698 |
0.0000 |
| C6 |
-0.7409 |
-0.8989 |
0.0000 |
|
0.2546 |
1.1367 |
0.0000 |
| N7 |
-1.1510 |
0.3859 |
0.0000 |
|
1.2012 |
0.1760 |
0.0000 |
| H8 |
-0.0478 |
2.0930 |
0.0000 |
|
0.9885 |
-1.8454 |
0.0000 |
| N9 |
0.0000 |
1.0869 |
0.0000 |
|
0.4912 |
-0.9695 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
N7 |
H8 |
N9 |
| H1 |
|
1.0760 |
2.7575 |
2.2554 |
4.3203 |
3.2795 |
3.2737 |
2.5463 |
2.1340 |
| C2 |
1.0760 |
| 2.2063 |
1.3857 |
3.2695 |
2.2141 |
2.2679 |
2.1308 |
1.3607 |
| H3 |
2.7575 |
2.2063 |
|
1.0755 |
2.7473 |
2.2363 |
3.3195 |
4.1963 |
3.2367 |
| C4 |
2.2554 |
1.3857 |
1.0755 |
| 2.2450 |
1.4060 |
2.2824 |
3.1747 |
2.1906 |
| H5 |
4.3203 |
3.2695 |
2.7473 |
2.2450 |
|
1.0764 |
2.0953 |
4.0384 |
3.1400 |
| C6 |
3.2795 |
2.2141 |
2.2363 |
1.4060 |
1.0764 |
|
1.3487 |
3.0712 |
2.1195 |
| N7 |
3.2737 |
2.2679 |
3.3195 |
2.2824 |
2.0953 |
1.3487 |
| 2.0326 |
1.3477 |
| H8 |
2.5463 |
2.1308 |
4.1963 |
3.1747 |
4.0384 |
3.0712 |
2.0326 |
|
1.0072 |
| N9 |
2.1340 |
1.3607 |
3.2367 |
2.1906 |
3.1400 |
2.1195 |
1.3477 |
1.0072 |
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Maximum atom distance is 4.3203Å
between atoms H1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
104.949 |
|
C2 |
N9 |
N7 |
113.723 |
|
C4 |
C2 |
N9 |
105.803 |
|
C4 |
C6 |
N7 |
111.887 |
|
C6 |
N7 |
N9 |
103.638 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
132.354 |
|
H1 |
C2 |
N9 |
121.843 |
|
C2 |
C4 |
H3 |
126.926 |
|
C2 |
N9 |
H8 |
127.652 |
|
H3 |
C4 |
C6 |
128.125 |
|
C4 |
C6 |
H5 |
128.995 |
|
H5 |
C6 |
N7 |
119.118 |
|
N7 |
N9 |
H8 |
118.625 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.