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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/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1571 -0.9569 0.1891   -2.1382 -0.9948 0.2073
C2 -1.7972 0.4514 -0.3156   -1.8057 0.4113 -0.3216
C3 -0.4480 0.9232 0.2222   -0.4656 0.9181 0.2070
O4 0.5462 -0.0234 -0.2941   0.5464 -0.0179 -0.2942
N5 1.8164 0.2214 0.3142   1.8120 0.2616 0.3087
O6 2.6275 -0.5523 -0.1431   2.6376 -0.5040 -0.1361
H7 -3.1198 -1.2800 -0.2096   -3.0947 -1.3432 -0.1850
H8 -2.2174 -0.9723 1.2797   -2.1975 -0.9929 1.2980
H9 -1.3934 -1.6680 -0.1226   -1.3611 -1.6963 -0.0930
H10 -1.7535 0.4566 -1.4057   -1.7628 0.3988 -1.4116
H11 -2.5595 1.1745 -0.0133   -2.5816 1.1246 -0.0309
H12 -0.2124 1.9321 -0.1170   -0.2496 1.9254 -0.1496
H13 -0.4356 0.9067 1.3125   -0.4522 0.9203 1.2973
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5387 2.5410 2.9005 4.1464 4.8132 1.0910 1.0923 1.0890 2.1689 2.1784 3.4960 2.7746
C2 1.5387 1.5271 2.3911 3.6753 4.5404 2.1814 2.1791 2.1661 1.0910 1.0933 2.1780 2.1707
C3 2.5410 1.5271 1.4667 2.3725 3.4307 3.4899 2.8003 2.7797 2.1382 2.1393 1.0902 1.0904
O4 2.9005 2.3911 1.4667 1.4295 2.1528 3.8764 3.3189 2.5488 2.5990 3.3405 2.1049 2.1000
N5 4.1464 3.6753 2.3725 1.4295 1.2106 5.1861 4.3161 3.7502 3.9696 4.4904 2.6886 2.5569
O6 4.8132 4.5404 3.4307 2.1528 1.2106 5.7936 5.0670 4.1729 4.6696 5.4684 3.7733 3.6919
H7 1.0910 2.1814 3.4899 3.8764 5.1861 5.7936 1.7683 1.7716 2.5126 2.5253 4.3335 3.7820
H8 1.0923 2.1791 2.8003 3.3189 4.3161 5.0670 1.7683 1.7690 3.0770 2.5293 3.7956 2.5897
H9 1.0890 2.1661 2.7797 2.5488 3.7502 4.1729 1.7716 1.7690 2.5079 3.0743 3.7888 3.0993
H10 2.1689 1.0910 2.1382 2.5990 3.9696 4.6696 2.5126 3.0770 2.5079 1.7617 2.4925 3.0542
H11 2.1784 1.0933 2.1393 3.3405 4.4904 5.4684 2.5253 2.5293 3.0743 1.7617 2.4685 2.5180
H12 3.4960 2.1780 1.0902 2.1049 2.6886 3.7733 4.3335 3.7956 3.7888 2.4925 2.4685 1.7733
H13 2.7746 2.1707 1.0904 2.1000 2.5569 3.6919 3.7820 2.5897 3.0993 3.0542 2.5180 1.7733
Maximum atom distance is 5.7936Å 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 111.956 C2 C3 O4 105.992
C3 O4 N5 110.000 O4 N5 O6 108.975
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 109.965 C1 C2 H11 110.582
C2 C1 H7 110.954 C2 C1 H8 110.689
C2 C1 H9 109.858 C2 C3 H12 111.549
C2 C3 H13 110.950 C3 C2 H10 108.365
C3 C2 H11 108.316 O4 C3 H12 109.947
O4 C3 H13 109.539 H7 C1 H8 108.177
H7 C1 H9 108.712 H8 C1 H9 108.378
H10 C2 H11 107.522 H12 C3 H13 108.826

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