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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 C3H4N2 (1H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N
QCISD/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
1.1097 |
0.0000 |
|
0.9640 |
-0.5496 |
0.0000 |
C2 |
-1.0878 |
0.2803 |
0.0000 |
|
-0.2953 |
-1.0838 |
0.0000 |
C3 |
1.1218 |
0.2998 |
0.0000 |
|
0.8161 |
0.8260 |
0.0000 |
N4 |
-0.7485 |
-0.9865 |
0.0000 |
|
-1.2277 |
-0.1616 |
0.0000 |
C5 |
0.6374 |
-0.9858 |
0.0000 |
|
-0.5407 |
1.0420 |
0.0000 |
H6 |
-0.0114 |
2.1160 |
0.0000 |
|
1.8325 |
-1.0580 |
0.0000 |
H7 |
-2.1010 |
0.6626 |
0.0000 |
|
-0.4651 |
-2.1534 |
0.0000 |
H8 |
2.1241 |
0.7025 |
0.0000 |
|
1.6624 |
1.4973 |
0.0000 |
H9 |
1.1995 |
-1.9097 |
0.0000 |
|
-1.0648 |
1.9879 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
N1 |
|
1.3679 |
1.3836 |
2.2258 |
2.1902 |
1.0064 |
2.1480 |
2.1628 |
3.2489 |
C2 |
1.3679 |
| 2.2097 |
1.3115 |
2.1399 |
2.1279 |
1.0829 |
3.2395 |
3.1666 |
C3 |
1.3836 |
2.2097 |
| 2.2699 |
1.3738 |
2.1407 |
3.2432 |
1.0801 |
2.2108 |
N4 |
2.2258 |
1.3115 |
2.2699 |
|
1.3859 |
3.1888 |
2.1328 |
3.3323 |
2.1557 |
C5 |
2.1902 |
2.1399 |
1.3738 |
1.3859 |
| 3.1689 |
3.1962 |
2.2496 |
1.0815 |
H6 |
1.0064 |
2.1279 |
2.1407 |
3.1888 |
3.1689 |
| 2.5453 |
2.5609 |
4.2038 |
H7 |
2.1480 |
1.0829 |
3.2432 |
2.1328 |
3.1962 |
2.5453 |
| 4.2253 |
4.1845 |
H8 |
2.1628 |
3.2395 |
1.0801 |
3.3323 |
2.2496 |
2.5609 |
4.2253 |
| 2.7710 |
H9 |
3.2489 |
3.1666 |
2.2108 |
2.1557 |
1.0815 |
4.2038 |
4.1845 |
2.7710 |
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Maximum atom distance is 4.2253Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N4 |
112.330 |
|
N1 |
C3 |
C5 |
105.178 |
C2 |
N1 |
C3 |
106.851 |
|
C2 |
N4 |
C5 |
104.963 |
C3 |
C5 |
N4 |
110.678 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H7 |
122.008 |
|
N1 |
C3 |
H8 |
122.283 |
C2 |
N1 |
H6 |
126.673 |
|
C3 |
N1 |
H6 |
126.476 |
C3 |
C5 |
H9 |
128.034 |
|
N4 |
C2 |
H7 |
125.662 |
N4 |
C5 |
H9 |
121.288 |
|
C5 |
C3 |
H8 |
132.539 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.