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Geometry for C5H7N ((E)-2-Pentenenitrile) 1A' CS

1910171554
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3+ INChIKey=ISBHMJZRKAFTGE-ONEGZZNKSA-N

HSEh1PBE/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4547 2.7141 0.0000   1.6988 -2.5683 0.0000
C2 -0.7805 1.7696 0.0000   1.1873 -1.5267 0.0000
H3 1.0341 0.8122 0.0000   1.2057 0.5248 0.0000
C4 0.0000 0.6820 0.0000   0.6003 -0.3236 0.0000
H5 -1.5626 -0.6355 0.0000   -1.3008 -1.0740 0.0000
C6 -0.5212 -0.5568 0.0000   -0.7375 -0.1945 0.0000
H7 -0.0329 -2.3781 0.8948   -2.1090 1.0995 0.8948
H8 -0.0329 -2.3781 -0.8948   -2.1090 1.0995 -0.8948
C9 0.2488 -1.8140 0.0000   -1.4787 1.0798 0.0000
H10 2.2481 -2.6476 0.0000   -1.2638 3.2352 0.0000
H11 2.1008 -1.1327 -0.8945   -0.0002 2.3867 -0.8945
H12 2.1008 -1.1327 0.8945   -0.0002 2.3867 0.8945
C13 1.7741 -1.6651 0.0000   -0.6239 2.3517 0.0000
Atom - Atom Distances (Å)
  N1 C2 H3 C4 H5 C6 H7 H8 C9 H10 H11 H12 C13
N1 1.1604 3.1322 2.4991 3.3512 3.4015 5.3621 5.3621 4.8379 6.5159 5.3141 5.3141 5.4408
C2 1.1604 2.0517 1.3387 2.5290 2.3408 4.3085 4.3085 3.7285 5.3557 4.1864 4.1864 4.2805
H3 3.1322 2.0517 1.0422 2.9730 2.0720 3.4810 3.4810 2.7411 3.6666 2.3918 2.3918 2.5855
C4 2.4991 1.3387 1.0422 2.0439 1.3440 3.1884 3.1884 2.5083 4.0175 2.9166 2.9166 2.9422
H5 3.3512 2.5290 2.9730 2.0439 1.0444 2.4855 2.4855 2.1611 4.3093 3.8037 3.8037 3.4919
C6 3.4015 2.3408 2.0720 1.3440 1.0444 2.0871 2.0871 1.4742 3.4699 2.8296 2.8296 2.5488
H7 5.3621 4.3085 3.4810 3.1884 2.4855 2.0871 1.7896 1.0947 2.4650 3.0505 2.4706 2.1387
H8 5.3621 4.3085 3.4810 3.1884 2.4855 2.0871 1.7896 1.0947 2.4650 2.4706 3.0505 2.1387
C9 4.8379 3.7285 2.7411 2.5083 2.1611 1.4742 1.0947 1.0947 2.1661 2.1666 2.1666 1.5325
H10 6.5159 5.3557 3.6666 4.0175 4.3093 3.4699 2.4650 2.4650 2.1661 1.7654 1.7654 1.0908
H11 5.3141 4.1864 2.3918 2.9166 3.8037 2.8296 3.0505 2.4706 2.1666 1.7654 1.7890 1.0911
H12 5.3141 4.1864 2.3918 2.9166 3.8037 2.8296 2.4706 3.0505 2.1666 1.7654 1.7890 1.0911
C13 5.4408 4.2805 2.5855 2.9422 3.4919 2.5488 2.1387 2.1387 1.5325 1.0908 1.0911 1.0911
Maximum atom distance is 6.5159Å between atoms N1 and H10.
picture of (E)-2-Pentenenitrile
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C4 179.851 C2 C4 C6 121.517
C4 C6 C9 125.695 C6 C9 C13 115.915
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H3 118.488 H3 C4 C6 119.995
C4 C6 H5 117.133 H5 C6 C9 117.172
C6 C9 H7 107.762 C6 C9 H8 107.762
H7 C9 H8 109.653 H7 C9 C13 107.830
H8 C9 C13 107.830 C9 C13 H10 110.181
C9 C13 H11 110.211 C9 C13 H12 110.211
H10 C13 H11 108.021 H10 C13 H12 108.021
H11 C13 H12 110.142

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