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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

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.4629 2.8209 0.0000   1.7958 -2.6215 0.0000
C2 -0.8108 1.8403 0.0000   1.2394 -1.5836 0.0000
H3 1.0839 0.8289 0.0000   1.2425 0.5641 0.0000
C4 0.0000 0.6668 0.0000   0.5878 -0.3148 0.0000
H5 -1.6148 -0.6883 0.0000   -1.3692 -1.0985 0.0000
C6 -0.5222 -0.5825 0.0000   -0.7600 -0.1853 0.0000
H7 -0.0594 -2.4586 0.8757   -2.1953 1.1086 0.8757
H8 -0.0594 -2.4586 -0.8757   -2.1953 1.1086 -0.8757
C9 0.2658 -1.8602 0.0000   -1.5143 1.1126 0.0000
H10 2.2704 -2.7084 0.0000   -1.3155 3.2802 0.0000
H11 2.1433 -1.1732 -0.8928   -0.0221 2.4432 -0.8928
H12 2.1433 -1.1732 0.8928   -0.0221 2.4432 0.8928
C13 1.7894 -1.7169 0.0000   -0.6685 2.3880 0.0000
Atom - Atom Distances (Å)
  N1 C2 H3 C4 H5 C6 H7 H8 C9 H10 H11 H12 C13
N1 1.1776 3.2333 2.6039 3.5124 3.5310 5.5326 5.5326 4.9900 6.6717 5.4547 5.4547 5.5829
C2 1.1776 2.1477 1.4264 2.6534 2.4399 4.4511 4.4511 3.8539 5.4941 4.3133 4.3133 4.4062
H3 3.2333 2.1477 1.0960 3.0960 2.1381 3.5891 3.5891 2.8108 3.7311 2.4347 2.4347 2.6418
C4 2.6039 1.4264 1.0960 2.1080 1.3540 3.2463 3.2463 2.5409 4.0678 2.9625 2.9625 2.9806
H5 3.5124 2.6534 3.0960 2.1080 1.0977 2.5140 2.5140 2.2159 4.3790 3.8930 3.8930 3.5562
C6 3.5310 2.4399 2.1381 1.3540 1.0977 2.1215 2.1215 1.5011 3.5097 2.8724 2.8724 2.5749
H7 5.5326 4.4511 3.5891 3.2463 2.5140 2.1215 1.7515 1.1094 2.5014 3.1035 2.5503 2.1760
H8 5.5326 4.4511 3.5891 3.2463 2.5140 2.1215 1.7515 1.1094 2.5014 2.5503 3.1035 2.1760
C9 4.9900 3.8539 2.8108 2.5409 2.2159 1.5011 1.1094 1.1094 2.1767 2.1895 2.1895 1.5303
H10 6.6717 5.4941 3.7311 4.0678 4.3790 3.5097 2.5014 2.5014 2.1767 1.7806 1.7806 1.1021
H11 5.4547 4.3133 2.4347 2.9625 3.8930 2.8724 3.1035 2.5503 2.1895 1.7806 1.7857 1.1036
H12 5.4547 4.3133 2.4347 2.9625 3.8930 2.8724 2.5503 3.1035 2.1895 1.7806 1.7857 1.1036
C13 5.5829 4.4062 2.6418 2.9806 3.5562 2.5749 2.1760 2.1760 1.5303 1.1021 1.1036 1.1036
Maximum atom distance is 6.6717Å 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 178.990 C2 C4 C6 122.676
C4 C6 C9 125.651 C6 C9 C13 116.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 H3 116.130 H3 C4 C6 121.194
C4 C6 H5 118.215 H5 C6 C9 116.134
C6 C9 H7 107.774 C6 C9 H8 107.774
H7 C9 H8 104.257 H7 C9 C13 110.018
H8 C9 C13 110.018 C9 C13 H10 110.505
C9 C13 H11 111.430 C9 C13 H12 111.430
H10 C13 H11 107.657 H10 C13 H12 107.657
H11 C13 H12 107.995

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