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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
B3PW91/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.0974 |
0.7256 |
0.0000 |
|
-1.5583 |
-1.5803 |
0.0000 |
| C2 |
1.1057 |
0.3045 |
0.0000 |
|
-0.8561 |
-0.7632 |
0.0000 |
| H3 |
1.2594 |
-1.8899 |
0.0000 |
|
-1.9668 |
1.1356 |
0.0000 |
| C4 |
0.6597 |
-0.9959 |
0.0000 |
|
-1.0329 |
0.6002 |
0.0000 |
| H5 |
-1.4791 |
-1.6741 |
0.0000 |
|
0.5835 |
2.1563 |
0.0000 |
| C6 |
-0.7428 |
-0.8858 |
0.0000 |
|
0.2731 |
1.1233 |
0.0000 |
| N7 |
-1.1384 |
0.3797 |
0.0000 |
|
1.1888 |
0.1644 |
0.0000 |
| H8 |
-0.0443 |
2.0832 |
0.0000 |
|
0.9634 |
-1.8476 |
0.0000 |
| N9 |
0.0000 |
1.0800 |
0.0000 |
|
0.4789 |
-0.9681 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
C6 |
N7 |
H8 |
N9 |
| H1 |
|
1.0774 |
2.7465 |
2.2429 |
4.3069 |
3.2654 |
3.2543 |
2.5358 |
2.1271 |
| C2 |
1.0774 |
| 2.1998 |
1.3748 |
3.2551 |
2.1986 |
2.2454 |
2.1181 |
1.3506 |
| H3 |
2.7465 |
2.1998 |
|
1.0765 |
2.7470 |
2.2399 |
3.3017 |
4.1816 |
3.2260 |
| C4 |
2.2429 |
1.3748 |
1.0765 |
| 2.2437 |
1.4068 |
2.2640 |
3.1586 |
2.1783 |
| H5 |
4.3069 |
3.2551 |
2.7470 |
2.2437 |
|
1.0787 |
2.0819 |
4.0219 |
3.1262 |
| C6 |
3.2654 |
2.1986 |
2.2399 |
1.4068 |
1.0787 |
|
1.3259 |
3.0501 |
2.1015 |
| N7 |
3.2543 |
2.2454 |
3.3017 |
2.2640 |
2.0819 |
1.3259 |
| 2.0246 |
1.3366 |
| H8 |
2.5358 |
2.1181 |
4.1816 |
3.1586 |
4.0219 |
3.0501 |
2.0246 |
|
1.0042 |
| N9 |
2.1271 |
1.3506 |
3.2260 |
2.1783 |
3.1262 |
2.1015 |
1.3366 |
1.0042 |
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Maximum atom distance is 4.3069Å
between atoms H1 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C6 |
104.438 |
|
C2 |
N9 |
N7 |
113.356 |
|
C4 |
C2 |
N9 |
106.117 |
|
C4 |
C6 |
N7 |
111.852 |
|
C6 |
N7 |
N9 |
104.236 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
131.936 |
|
H1 |
C2 |
N9 |
121.947 |
|
C2 |
C4 |
H3 |
127.218 |
|
C2 |
N9 |
H8 |
127.575 |
|
H3 |
C4 |
C6 |
128.343 |
|
C4 |
C6 |
H5 |
128.556 |
|
H5 |
C6 |
N7 |
119.592 |
|
N7 |
N9 |
H8 |
119.069 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.