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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

B3LYP/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2201 -0.9136 0.1803   -2.2013 -0.9546 0.1971
C2 -1.7642 0.4596 -0.3145   -1.7733 0.4197 -0.3190
C3 -0.4100 0.8873 0.2250   -0.4273 0.8823 0.2121
O4 0.5837 -0.0294 -0.2890   0.5839 -0.0222 -0.2893
N5 1.8113 0.2004 0.3117   1.8073 0.2410 0.3062
O6 2.5977 -0.5531 -0.1414   2.6080 -0.5036 -0.1366
H7 -3.2024 -1.1648 -0.2200   -3.1789 -1.2313 -0.1980
H8 -2.2897 -0.9343 1.2697   -2.2693 -0.9602 1.2868
H9 -1.5229 -1.6919 -0.1263   -1.4891 -1.7235 -0.0986
H10 -1.7282 0.4761 -1.4058   -1.7388 0.4203 -1.4105
H11 -2.4860 1.2234 -0.0144   -2.5098 1.1735 -0.0296
H12 -0.1500 1.8947 -0.1025   -0.1877 1.8895 -0.1309
H13 -0.3853 0.8546 1.3155   -0.4009 0.8666 1.3029
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5292 2.5538 2.9772 4.1845 4.8420 1.0901 1.0918 1.0890 2.1654 2.1623 3.5002 2.7895
C2 1.5292 1.5191 2.3984 3.6391 4.4812 2.1716 2.1745 2.1731 1.0921 1.0929 2.1703 2.1712
C3 2.5538 1.5191 1.4464 2.3267 3.3549 3.4938 2.8183 2.8309 2.1368 2.1165 1.0907 1.0913
O4 2.9772 2.3984 1.4464 1.3858 2.0862 3.9533 3.3919 2.6885 2.6169 3.3269 2.0677 2.0724
N5 4.1845 3.6391 2.3267 1.3858 1.1797 5.2233 4.3616 3.8587 3.9438 4.4293 2.6246 2.5021
O6 4.8420 4.4812 3.3549 2.0862 1.1797 5.8328 5.1013 4.2751 4.6229 5.3866 3.6801 3.6059
H7 1.0901 2.1716 3.4938 3.9533 5.2233 5.8328 1.7622 1.7628 2.5044 2.5018 4.3233 3.7909
H8 1.0918 2.1745 2.8183 3.3919 4.3616 5.1013 1.7622 1.7637 3.0762 2.5186 3.8032 2.6132
H9 1.0890 2.1731 2.8309 2.6885 3.8587 4.2751 1.7628 1.7637 2.5258 3.0723 3.8404 3.1396
H10 2.1654 1.0921 2.1368 2.6169 3.9438 4.6229 2.5044 3.0762 2.5258 1.7518 2.4903 3.0581
H11 2.1623 1.0929 2.1165 3.3269 4.4293 5.3866 2.5018 2.5186 3.0723 1.7518 2.4321 2.5134
H12 3.5002 2.1703 1.0907 2.0677 2.6246 3.6801 4.3233 3.8032 3.8404 2.4903 2.4321 1.7742
H13 2.7895 2.1712 1.0913 2.0724 2.5021 3.6059 3.7909 2.6132 3.1396 3.0581 2.5134 1.7742
Maximum atom distance is 5.8328Å 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 113.811 C2 C3 O4 107.928
C3 O4 N5 110.454 O4 N5 O6 108.544
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.289 C1 C2 H11 109.994
C2 C1 H7 110.901 C2 C1 H8 111.032
C2 C1 H9 111.089 C2 C3 H12 111.468
C2 C3 H13 111.503 C3 C2 H10 108.738
C3 C2 H11 107.122 O4 C3 H12 108.355
O4 C3 H13 108.693 H7 C1 H8 107.735
H7 C1 H9 107.991 H8 C1 H9 107.951
H10 C2 H11 106.592 H12 C3 H13 108.804

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