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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

B3PW91/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2165 -0.9374 0.1831   -2.2307 0.9060 0.1691
C2 -1.7957 0.4485 -0.3175   -1.7886 -0.4810 -0.3098
C3 -0.4488 0.9082 0.2249   -0.4348 -0.9113 0.2393
O4 0.5696 -0.0152 -0.2846   0.5692 0.0195 -0.2850
N5 1.8371 0.2080 0.3114   1.8401 -0.1748 0.3140
O6 2.6562 -0.5550 -0.1437   2.6473 0.5934 -0.1533
H7 -3.1937 -1.2193 -0.2230   -3.2121 1.1664 -0.2411
H8 -2.2905 -0.9569 1.2774   -2.3048 0.9416 1.2629
H9 -1.4905 -1.6972 -0.1207   -1.5164 1.6720 -0.1470
H10 -1.7550 0.4580 -1.4138   -1.7478 -0.5071 -1.4058
H11 -2.5422 1.1989 -0.0232   -2.5235 -1.2380 -0.0035
H12 -0.2009 1.9198 -0.1130   -0.1714 -1.9242 -0.0827
H13 -0.4264 0.8871 1.3200   -0.4127 -0.8726 1.3340
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5324 2.5559 2.9718 4.2143 4.8986 1.0951 1.0969 1.0940 2.1703 2.1708 3.5091 2.7974
C2 1.5324 1.5230 2.4105 3.6946 4.5669 2.1783 2.1826 2.1762 1.0971 1.0986 2.1795 2.1792
C3 2.5559 1.5230 1.4660 2.3923 3.4522 3.5016 2.8246 2.8271 2.1433 2.1280 1.0950 1.0956
O4 2.9718 2.4105 1.4660 1.4183 2.1599 3.9517 3.3921 2.6645 2.6272 3.3504 2.0898 2.0931
N5 4.2143 3.6946 2.3923 1.4183 1.2084 5.2566 4.3962 3.8586 3.9927 4.5024 2.6951 2.5694
O6 4.8986 4.5669 3.4522 2.1599 1.2084 5.8881 5.1624 4.3011 4.7008 5.4876 3.7800 3.7047
H7 1.0951 2.1783 3.5016 3.9517 5.2566 5.8881 1.7708 1.7720 2.5102 2.5124 4.3386 3.8047
H8 1.0969 2.1826 2.8246 3.3921 4.3962 5.1624 1.7708 1.7728 3.0872 2.5303 3.8177 2.6223
H9 1.0940 2.1762 2.8271 2.6645 3.8586 4.3011 1.7720 1.7728 2.5272 3.0827 3.8400 3.1443
H10 2.1703 1.0971 2.1433 2.6272 3.9927 4.7008 2.5102 3.0872 2.5272 1.7613 2.4988 3.0696
H11 2.1708 1.0986 2.1280 3.3504 4.5024 5.4876 2.5124 2.5303 3.0827 1.7613 2.4514 2.5254
H12 3.5091 2.1795 1.0950 2.0898 2.6951 3.7800 4.3386 3.8177 3.8400 2.4988 2.4514 1.7808
H13 2.7974 2.1792 1.0956 2.0931 2.5694 3.7047 3.8047 2.6223 3.1443 3.0696 2.5254 1.7808
Maximum atom distance is 5.8881Å 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 113.546 C2 C3 O4 107.485
C3 O4 N5 112.065 O4 N5 O6 110.375
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.153 C1 C2 H11 110.097
C2 C1 H7 110.896 C2 C1 H8 111.131
C2 C1 H9 110.800 C2 C3 H12 111.667
C2 C3 H13 111.606 C3 C2 H10 108.687
C3 C2 H11 107.417 O4 C3 H12 108.504
O4 C3 H13 108.725 H7 C1 H8 107.770
H7 C1 H9 108.086 H8 C1 H9 108.027
H10 C2 H11 106.676 H12 C3 H13 108.762

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