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Geometry for C4H5N (Cyclopropanecarbonitrile) 1A' CS

1910171554
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2 INChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3299 2.0056 1.2601   2.0051 1.2601 0.3330
H2 0.3299 2.0056 -1.2601   2.0051 -1.2601 0.3330
H3 -1.1111 0.9158 -1.2467   0.9175 -1.2467 -1.1097
H4 -1.1111 0.9158 1.2467   0.9175 1.2467 -1.1097
H5 1.6429 0.3238 0.0000   0.3213 0.0000 1.6434
C6 0.5773 0.2154 0.0000   0.2146 0.0000 0.5777
N7 -0.2271 -2.2194 0.0000   -2.2191 0.0000 -0.2305
C8 0.1283 -1.1548 0.0000   -1.1550 0.0000 0.1265
C9 -0.2271 1.2505 0.7427   1.2508 0.7427 -0.2252
C10 -0.2271 1.2505 -0.7427   1.2508 -0.7427 -0.2252
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 C6 N7 C8 C9 C10
H1 2.5202 3.0900 1.8067 2.4780 2.2031 4.4440 3.4083 1.0715 2.2117
H2 2.5202 1.8067 3.0900 2.4780 2.2031 4.4440 3.4083 2.2117 1.0715
H3 3.0900 1.8067 2.4934 3.0805 2.2126 3.4879 2.7162 2.2026 1.0712
H4 1.8067 3.0900 2.4934 3.0805 2.2126 3.4879 2.7162 1.0712 2.2026
H5 2.4780 2.4780 3.0805 3.0805 1.0711 3.1568 2.1167 2.2152 2.2152
C6 2.2031 2.2031 2.2126 2.2126 1.0711 2.5643 1.4419 1.5067 1.5067
N7 4.4440 4.4440 3.4879 3.4879 3.1568 2.5643 1.1224 3.5485 3.5485
C8 3.4083 3.4083 2.7162 2.7162 2.1167 1.4419 1.1224 2.5423 2.5423
C9 1.0715 2.2117 2.2026 1.0712 2.2152 1.5067 3.5485 2.5423 1.4855
C10 2.2117 1.0715 1.0712 2.2026 2.2152 1.5067 3.5485 2.5423 1.4855
Maximum atom distance is 4.4440Å between atoms H1 and N7.
picture of Cyclopropanecarbonitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C6 C8 N7 179.685 C6 C9 C10 60.464
C6 C10 C9 60.464 C8 C6 C9 119.113
C8 C6 C10 119.113 C9 C6 C10 59.072
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H4 114.961 H1 C9 C6 116.400
H1 C9 C10 118.871 H2 C10 H3 114.961
H2 C10 C6 116.400 H2 C10 C9 118.871
H3 C10 C6 117.252 H3 C10 C9 118.064
H4 C9 C6 117.252 H4 C9 C10 118.064
H5 C6 C8 113.951 H5 C6 C9 117.495
H5 C6 C10 117.495

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.