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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

QCISD/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1837 -0.9260 0.1856   -2.1641 -0.9673 0.2037
C2 -1.7621 0.4576 -0.3146   -1.7714 0.4164 -0.3192
C3 -0.4102 0.9005 0.2207   -0.4282 0.8954 0.2069
O4 0.5694 -0.0321 -0.2925   0.5696 -0.0251 -0.2929
N5 1.7965 0.2148 0.3165   1.7921 0.2565 0.3102
O6 2.5805 -0.5598 -0.1431   2.5912 -0.5092 -0.1381
H7 -3.1693 -1.1996 -0.2099   -3.1444 -1.2673 -0.1858
H8 -2.2434 -0.9442 1.2819   -2.2220 -0.9691 1.3003
H9 -1.4647 -1.6899 -0.1291   -1.4300 -1.7213 -0.0998
H10 -1.7270 0.4712 -1.4121   -1.7380 0.4130 -1.4169
H11 -2.5004 1.2136 -0.0104   -2.5247 1.1619 -0.0260
H12 -0.1499 1.9111 -0.1186   -0.1890 1.9055 -0.1490
H13 -0.3840 0.8766 1.3179   -0.4002 0.8896 1.3043
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5305 2.5462 2.9338 4.1425 4.7896 1.0967 1.0981 1.0952 2.1710 2.1717 3.5041 2.7876
C2 1.5305 1.5200 2.3824 3.6222 4.4635 2.1766 2.1784 2.1759 1.0982 1.0996 2.1795 2.1771
C3 2.5462 1.5200 1.4466 2.3127 3.3480 3.4941 2.8089 2.8186 2.1412 2.1261 1.0974 1.0978
O4 2.9338 2.3824 1.4466 1.3920 2.0846 3.9176 3.3500 2.6292 2.6039 3.3249 2.0793 2.0804
N5 4.1425 3.6222 2.3127 1.3920 1.1941 5.1901 4.3123 3.8028 3.9330 4.4235 2.6182 2.4890
O6 4.7896 4.4635 3.3480 2.0846 1.1941 5.7857 5.0446 4.2001 4.6074 5.3831 3.6825 3.6036
H7 1.0967 2.1766 3.4941 3.9176 5.1901 5.7857 1.7743 1.7756 2.5134 2.5121 4.3361 3.7951
H8 1.0981 2.1784 2.8089 3.3500 4.3123 5.0446 1.7743 1.7757 3.0867 2.5282 3.8075 2.6027
H9 1.0952 2.1759 2.8186 2.6292 3.8028 4.2001 1.7756 1.7757 2.5268 3.0849 3.8336 3.1382
H10 2.1710 1.0982 2.1412 2.6039 3.9330 4.6074 2.5134 3.0867 2.5268 1.7647 2.4968 3.0694
H11 2.1717 1.0996 2.1261 3.3249 4.4235 5.3831 2.5121 2.5282 3.0849 1.7647 2.4542 2.5213
H12 3.5041 2.1795 1.0974 2.0793 2.6182 3.6825 4.3361 3.8075 3.8336 2.4968 2.4542 1.7857
H13 2.7876 2.1771 1.0978 2.0804 2.4890 3.6036 3.7951 2.6027 3.1382 3.0694 2.5213 1.7857
Maximum atom distance is 5.7857Å 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 113.166 C2 C3 O4 106.825
C3 O4 N5 109.110 O4 N5 O6 107.179
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.276 C1 C2 H11 110.251
C2 C1 H7 110.811 C2 C1 H8 110.869
C2 C1 H9 110.840 C2 C3 H12 111.744
C2 C3 H13 111.522 C3 C2 H10 108.661
C3 C2 H11 107.423 O4 C3 H12 108.867
O4 C3 H13 108.928 H7 C1 H8 107.883
H7 C1 H9 108.205 H8 C1 H9 108.117
H10 C2 H11 106.825 H12 C3 H13 108.873

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