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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-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5) INChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N
PBEPBE/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
1.1091 |
0.0000 |
|
0.9806 |
-0.5183 |
0.0000 |
| C2 |
-1.0939 |
0.2820 |
0.0000 |
|
-0.2619 |
-1.0989 |
0.0000 |
| C3 |
1.1236 |
0.3037 |
0.0000 |
|
0.7935 |
0.8515 |
0.0000 |
| N4 |
-0.7439 |
-0.9926 |
0.0000 |
|
-1.2252 |
-0.1939 |
0.0000 |
| C5 |
0.6361 |
-0.9865 |
0.0000 |
|
-0.5749 |
1.0233 |
0.0000 |
| H6 |
-0.0046 |
2.1242 |
0.0000 |
|
1.8759 |
-0.9967 |
0.0000 |
| H7 |
-2.1131 |
0.6640 |
0.0000 |
|
-0.4003 |
-2.1785 |
0.0000 |
| H8 |
2.1283 |
0.7170 |
0.0000 |
|
1.6284 |
1.5467 |
0.0000 |
| H9 |
1.2024 |
-1.9160 |
0.0000 |
|
-1.1321 |
1.9583 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
N4 |
C5 |
H6 |
H7 |
H8 |
H9 |
| N1 |
|
1.3714 |
1.3825 |
2.2296 |
2.1900 |
1.0151 |
2.1594 |
2.1642 |
3.2553 |
| C2 |
1.3714 |
| 2.2176 |
1.3218 |
2.1452 |
2.1402 |
1.0884 |
3.2515 |
3.1787 |
| C3 |
1.3825 |
2.2176 |
| 2.2734 |
1.3792 |
2.1418 |
3.2567 |
1.0864 |
2.2210 |
| N4 |
2.2296 |
1.3218 |
2.2734 |
|
1.3800 |
3.2033 |
2.1492 |
3.3426 |
2.1542 |
| C5 |
2.1900 |
2.1452 |
1.3792 |
1.3800 |
| 3.1760 |
3.2066 |
2.2646 |
1.0884 |
| H6 |
1.0151 |
2.1402 |
2.1418 |
3.2033 |
3.1760 |
| 2.5647 |
2.5554 |
4.2166 |
| H7 |
2.1594 |
1.0884 |
3.2567 |
2.1492 |
3.2066 |
2.5647 |
| 4.2417 |
4.2010 |
| H8 |
2.1642 |
3.2515 |
1.0864 |
3.3426 |
2.2646 |
2.5554 |
4.2417 |
| 2.7910 |
| H9 |
3.2553 |
3.1787 |
2.2210 |
2.1542 |
1.0884 |
4.2166 |
4.2010 |
2.7910 |
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Maximum atom distance is 4.2417Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
N4 |
111.740 |
|
N1 |
C3 |
C5 |
104.935 |
|
C2 |
N1 |
C3 |
107.271 |
|
C2 |
N4 |
C5 |
105.097 |
|
C3 |
C5 |
N4 |
110.956 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
122.357 |
|
N1 |
C3 |
H8 |
122.006 |
|
C2 |
N1 |
H6 |
126.832 |
|
C3 |
N1 |
H6 |
125.896 |
|
C3 |
C5 |
H9 |
127.949 |
|
N4 |
C2 |
H7 |
125.902 |
|
N4 |
C5 |
H9 |
121.095 |
|
C5 |
C3 |
H8 |
133.059 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.