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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
Maximum atom distance is 4.2417Å between atoms H7 and H8.
picture of 1H-Imidazole
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
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.