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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
HF/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.1045 |
0.6999 |
0.0000 |
|
1.9613 |
1.0355 |
0.0000 |
| C2 |
1.1127 |
0.2959 |
0.0000 |
|
1.0492 |
0.4744 |
0.0000 |
| H3 |
1.2478 |
-1.9119 |
0.0000 |
|
1.5444 |
-1.6815 |
0.0000 |
| C4 |
0.6601 |
-1.0180 |
0.0000 |
|
0.8181 |
-0.8960 |
0.0000 |
| H5 |
-1.5068 |
-1.6847 |
0.0000 |
|
-1.2102 |
-1.9089 |
0.0000 |
| C6 |
-0.7741 |
-0.9034 |
0.0000 |
|
-0.6155 |
-1.0181 |
0.0000 |
| N7 |
-1.1596 |
0.3698 |
0.0000 |
|
-1.2045 |
0.1746 |
0.0000 |
| H8 |
-0.0428 |
2.0865 |
0.0000 |
|
-0.3843 |
2.0512 |
0.0000 |
| N9 |
0.0000 |
1.0927 |
0.0000 |
|
-0.1792 |
1.0779 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
N7 |
H8 |
N9 |
| H1 |
|
1.0709 |
2.7487 |
2.2444 |
4.3275 |
3.2950 |
3.2808 |
2.5561 |
2.1409 |
| C2 |
1.0709 |
| 2.2120 |
1.3897 |
3.2840 |
2.2357 |
2.2735 |
2.1311 |
1.3686 |
| H3 |
2.7487 |
2.2120 |
|
1.0698 |
2.7639 |
2.2594 |
3.3169 |
4.2015 |
3.2534 |
| C4 |
2.2444 |
1.3897 |
1.0698 |
| 2.2671 |
1.4388 |
2.2885 |
3.1831 |
2.2115 |
| H5 |
4.3275 |
3.2840 |
2.7639 |
2.2671 |
|
1.0711 |
2.0836 |
4.0453 |
3.1598 |
| C6 |
3.2950 |
2.2357 |
2.2594 |
1.4388 |
1.0711 |
|
1.3303 |
3.0780 |
2.1410 |
| N7 |
3.2808 |
2.2735 |
3.3169 |
2.2885 |
2.0836 |
1.3303 |
| 2.0480 |
1.3665 |
| H8 |
2.5561 |
2.1311 |
4.2015 |
3.1831 |
4.0453 |
3.0780 |
2.0480 |
|
0.9947 |
| N9 |
2.1409 |
1.3686 |
3.2534 |
2.2115 |
3.1598 |
2.1410 |
1.3665 |
0.9947 |
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Maximum atom distance is 4.3275Å
between atoms H1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
104.440 |
|
C2 |
N9 |
N7 |
112.455 |
|
C4 |
C2 |
N9 |
106.597 |
|
C4 |
C6 |
N7 |
111.414 |
|
C6 |
N7 |
N9 |
105.095 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
131.170 |
|
H1 |
C2 |
N9 |
122.233 |
|
C2 |
C4 |
H3 |
127.671 |
|
C2 |
N9 |
H8 |
128.071 |
|
H3 |
C4 |
C6 |
127.888 |
|
C4 |
C6 |
H5 |
128.596 |
|
H5 |
C6 |
N7 |
119.990 |
|
N7 |
N9 |
H8 |
119.474 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.