return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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 -2.2161 -0.9394 0.1837   -2.1968 -0.9805 0.1999
C2 -1.7897 0.4494 -0.3239   -1.7986 0.4092 -0.3278
C3 -0.4421 0.9156 0.2264   -0.4599 0.9098 0.2141
O4 0.5761 -0.0140 -0.2715   0.5760 -0.0065 -0.2720
N5 1.8348 0.2066 0.3065   1.8306 0.2472 0.3011
O6 2.6388 -0.5613 -0.1469   2.6493 -0.5109 -0.1425
H7 -3.1903 -1.2204 -0.2246   -3.1656 -1.2865 -0.2031
H8 -2.2952 -0.9509 1.2756   -2.2745 -0.9781 1.2920
H9 -1.4911 -1.6996 -0.1122   -1.4572 -1.7303 -0.0862
H10 -1.7396 0.4509 -1.4167   -1.7497 0.3962 -1.4207
H11 -2.5385 1.1984 -0.0411   -2.5618 1.1471 -0.0546
H12 -0.1932 1.9222 -0.1156   -0.2314 1.9162 -0.1424
H13 -0.4281 0.9023 1.3188   -0.4445 0.9122 1.3064
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5389 2.5671 2.9766 4.2116 4.8808 1.0930 1.0948 1.0913 2.1729 2.1736 3.5172 2.8066
C2 1.5389 1.5285 2.4114 3.6869 4.5459 2.1817 2.1851 2.1800 1.0940 1.0962 2.1821 2.1812
C3 2.5671 1.5285 1.4660 2.3861 3.4370 3.5098 2.8317 2.8381 2.1447 2.1322 1.0919 1.0925
O4 2.9766 2.4114 1.4660 1.4025 2.1377 3.9552 3.3935 2.6721 2.6250 3.3502 2.0893 2.0921
N5 4.2116 3.6869 2.3861 1.4025 1.2007 5.2507 4.3972 3.8562 3.9756 4.4978 2.6897 2.5747
O6 4.8808 4.5459 3.4370 2.1377 1.2007 5.8668 5.1498 4.2841 4.6699 5.4692 3.7669 3.7008
H7 1.0930 2.1817 3.5098 3.9552 5.2507 5.8668 1.7676 1.7690 2.5137 2.5118 4.3441 3.8102
H8 1.0948 2.1851 2.8317 3.3935 4.3972 5.1498 1.7676 1.7701 3.0858 2.5322 3.8221 2.6310
H9 1.0913 2.1800 2.8381 2.6721 3.8562 4.2841 1.7690 1.7701 2.5275 3.0823 3.8474 3.1539
H10 2.1729 1.0940 2.1447 2.6250 3.9756 4.6699 2.5137 3.0858 2.5275 1.7577 2.4999 3.0671
H11 2.1736 1.0962 2.1322 3.3502 4.4978 5.4692 2.5118 2.5322 3.0823 1.7577 2.4556 2.5280
H12 3.5172 2.1821 1.0919 2.0893 2.6897 3.7669 4.3441 3.8221 3.8474 2.4999 2.4556 1.7756
H13 2.8066 2.1812 1.0925 2.0921 2.5747 3.7008 3.8102 2.6310 3.1539 3.0671 2.5280 1.7756
Maximum atom distance is 5.8668Å 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 113.627 C2 C3 O4 107.258
C3 O4 N5 112.559 O4 N5 O6 110.167
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.083 C1 C2 H11 110.014
C2 C1 H7 110.838 C2 C1 H8 111.004
C2 C1 H9 110.804 C2 C3 H12 111.680
C2 C3 H13 111.565 C3 C2 H10 108.595
C3 C2 H11 107.515 O4 C3 H12 108.659
O4 C3 H13 108.839 H7 C1 H8 107.785
H7 C1 H9 108.161 H8 C1 H9 108.127
H10 C2 H11 106.746 H12 C3 H13 108.755

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