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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

MP3=FULL/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3252 2.0311 1.2697   1.2702 0.3232 2.0311
H2 0.3252 2.0311 -1.2697   -1.2692 0.3272 2.0311
H3 -1.1203 0.9134 -1.2617   -1.2634 -1.1184 0.9134
H4 -1.1203 0.9134 1.2617   1.2599 -1.1223 0.9134
H5 1.6605 0.3375 0.0000   0.0026 1.6605 0.3375
C6 0.5812 0.2254 0.0000   0.0009 0.5812 0.2254
N7 -0.2297 -2.2527 0.0000   -0.0004 -0.2297 -2.2527
C8 0.1344 -1.1521 0.0000   0.0002 0.1344 -1.1521
C9 -0.2297 1.2586 0.7480   0.7476 -0.2308 1.2586
C10 -0.2297 1.2586 -0.7480   -0.7484 -0.2285 1.2586
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 C6 N7 C8 C9 C10
H1 2.5394 3.1219 1.8272 2.5027 2.2222 4.5023 3.4324 1.0848 2.2306
H2 2.5394 1.8272 3.1219 2.5027 2.2222 4.5023 3.4324 2.2306 1.0848
H3 3.1219 1.8272 2.5233 3.1076 2.2272 3.5227 2.7263 2.2251 1.0846
H4 1.8272 3.1219 2.5233 3.1076 2.2272 3.5227 2.7263 1.0846 2.2251
H5 2.5027 2.5027 3.1076 3.1076 1.0851 3.2065 2.1326 2.2318 2.2318
C6 2.2222 2.2222 2.2272 2.2272 1.0851 2.6074 1.4482 1.5114 1.5114
N7 4.5023 4.5023 3.5227 3.5227 3.2065 2.6074 1.1592 3.5901 3.5901
C8 3.4324 3.4324 2.7263 2.7263 2.1326 1.4482 1.1592 2.5502 2.5502
C9 1.0848 2.2306 2.2251 1.0846 2.2318 1.5114 3.5901 2.5502 1.4960
C10 2.2306 1.0848 1.0846 2.2251 2.2318 1.5114 3.5901 2.5502 1.4960
Maximum atom distance is 4.5023Å 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 179.671 C6 C9 C10 60.337
C6 C10 C9 60.337 C8 C6 C9 118.990
C8 C6 C10 118.990 C9 C6 C10 59.326
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H4 114.767 H1 C9 C6 116.764
H1 C9 C10 118.744 H2 C10 H3 114.767
H2 C10 C6 116.764 H2 C10 C9 118.744
H3 C10 C6 117.224 H3 C10 C9 118.269
H4 C9 C6 117.224 H4 C9 C10 118.269
H5 C6 C8 113.899 H5 C6 C9 117.584
H5 C6 C10 117.584

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