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Geometry for C3H7ONO (Propyl nitrite) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N

CID/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1710 -0.9132 0.1836   -2.1850 0.8820 0.1690
C2 -1.7375 0.4578 -0.3175   -1.7301 -0.4901 -0.3095
C3 -0.3932 0.8928 0.2216   -0.3792 -0.8950 0.2364
O4 0.5760 -0.0341 -0.2799   0.5754 0.0385 -0.2806
N5 1.7753 0.2084 0.3105   1.7784 -0.1755 0.3136
O6 2.5358 -0.5587 -0.1450   2.5268 0.5958 -0.1547
H7 -3.1481 -1.1772 -0.2141   -3.1661 1.1241 -0.2328
H8 -2.2382 -0.9269 1.2703   -2.2524 0.9126 1.2553
H9 -1.4634 -1.6786 -0.1208   -1.4894 1.6533 -0.1481
H10 -1.6960 0.4660 -1.4053   -1.6884 -0.5156 -1.3971
H11 -2.4658 1.2135 -0.0230   -2.4465 -1.2521 -0.0025
H12 -0.1290 1.8916 -0.1167   -0.0995 -1.8950 -0.0855
H13 -0.3720 0.8710 1.3087   -0.3584 -0.8550 1.3229
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5227 2.5345 2.9212 4.1046 4.7316 1.0874 1.0889 1.0859 2.1570 2.1569 3.4823 2.7723
C2 1.5227 1.5123 2.3655 3.5773 4.3960 2.1619 2.1655 2.1629 1.0886 1.0900 2.1640 2.1633
C3 2.5345 1.5123 1.4318 2.2757 3.2894 3.4733 2.7955 2.8062 2.1275 2.1115 1.0871 1.0875
O4 2.9212 2.3655 1.4318 1.3586 2.0333 3.8961 3.3346 2.6247 2.5843 3.2978 2.0572 2.0595
N5 4.1046 3.5773 2.2757 1.3586 1.1723 5.1415 4.2800 3.7731 3.8808 4.3714 2.5773 2.4589
O6 4.7316 4.3960 3.2894 2.0333 1.1723 5.7179 4.9930 4.1531 4.5328 5.3078 3.6203 3.5514
H7 1.0874 2.1619 3.4733 3.8961 5.1415 5.7179 1.7589 1.7602 2.4956 2.4934 4.3059 3.7710
H8 1.0889 2.1655 2.7955 3.3346 4.2800 4.9930 1.7589 1.7608 3.0648 2.5111 3.7836 2.5917
H9 1.0859 2.1629 2.8062 2.6247 3.7731 4.1531 1.7602 1.7608 2.5107 3.0625 3.8114 3.1201
H10 2.1570 1.0886 2.1275 2.5843 3.8808 4.5328 2.4956 3.0648 2.5107 1.7499 2.4795 3.0467
H11 2.1569 1.0900 2.1115 3.2978 4.3714 5.3078 2.4934 2.5111 3.0625 1.7499 2.4350 2.5050
H12 3.4823 2.1640 1.0871 2.0572 2.5773 3.6203 4.3059 3.7836 3.8114 2.4795 2.4350 1.7698
H13 2.7723 2.1633 1.0875 2.0595 2.4589 3.5514 3.7710 2.5917 3.1201 3.0467 2.5050 1.7698
Maximum atom distance is 5.7179Å between atoms O6 and H7.
picture of Propyl nitrite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.247 C2 C3 O4 106.897
C3 O4 N5 109.252 O4 N5 O6 106.677
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.273 C1 C2 H11 110.186
C2 C1 H7 110.735 C2 C1 H8 110.937
C2 C1 H9 110.913 C2 C3 H12 111.671
C2 C3 H13 111.587 C3 C2 H10 108.669
C3 C2 H11 107.353 O4 C3 H12 108.744
O4 C3 H13 108.905 H7 C1 H8 107.845
H7 C1 H9 108.171 H8 C1 H9 108.121
H10 C2 H11 106.871 H12 C3 H13 108.949

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