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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

B97D3/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.7703 1.1860 0.0487   -1.7937 1.1508 0.0315
C2 1.7851 -0.3224 -0.2018   -1.7786 -0.3617 -0.1929
C3 0.5382 -1.0369 0.3094   -0.5167 -1.0419 0.3283
O4 -0.6339 -0.6340 -0.4296   0.6459 -0.6285 -0.4197
N5 -1.5208 0.1830 0.4219   1.5175 0.2209 0.4158
O6 -2.4603 0.5451 -0.1713   2.4485 0.5914 -0.1853
H7 2.6924 1.6511 -0.3129   -2.7256 1.5909 -0.3365
H8 1.6777 1.4075 1.1178   -1.7040 1.3927 1.0964
H9 0.9317 1.6642 -0.4660   -0.9657 1.6368 -0.4931
H10 1.8981 -0.5295 -1.2726   -1.8890 -0.5896 -1.2596
H11 2.6491 -0.7799 0.2982   -2.6324 -0.8277 0.3166
H12 0.6221 -2.1213 0.1793   -0.5790 -2.1299 0.2172
H13 0.3668 -0.8219 1.3719   -0.3481 -0.8052 1.3866
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5291 2.5548 3.0531 3.4607 4.2845 1.0943 1.0957 1.0940 2.1691 2.1677 3.5033 2.7843
C2 1.5291 1.5253 2.4496 3.4020 4.3332 2.1749 2.1785 2.1783 1.0964 1.0980 2.1757 2.1767
C3 2.5548 1.5253 1.4429 2.3959 3.4240 3.5004 2.8155 2.8376 2.1470 2.1265 1.0954 1.0975
O4 3.0531 2.4496 1.4429 1.4762 2.1892 4.0373 3.4505 2.7811 2.6707 3.3658 2.0396 2.0693
N5 3.4607 3.4020 2.3959 1.4762 1.1685 4.5218 3.4949 2.9995 3.8818 4.2814 3.1561 2.3400
O6 4.2845 4.3332 3.4240 2.1892 1.1685 5.2719 4.4191 3.5840 4.6221 5.2992 4.0906 3.4989
H7 1.0943 2.1749 3.5004 4.0373 4.5218 5.2719 1.7709 1.7674 2.5114 2.5070 4.3312 3.7898
H8 1.0957 2.1785 2.8155 3.4505 3.4949 4.4191 1.7709 1.7694 3.0846 2.5299 3.8010 2.5987
H9 1.0940 2.1783 2.8376 2.7811 2.9995 3.5840 1.7674 1.7694 2.5292 3.0833 3.8525 3.1429
H10 2.1691 1.0964 2.1470 2.6707 3.8818 4.6221 2.5114 3.0846 2.5292 1.7589 2.5040 3.0698
H11 2.1677 1.0980 2.1265 3.3658 4.2814 5.2992 2.5070 2.5299 3.0833 1.7589 2.4335 2.5226
H12 3.5033 2.1757 1.0954 2.0396 3.1561 4.0906 4.3312 3.8010 3.8525 2.5040 2.4335 1.7821
H13 2.7843 2.1767 1.0975 2.0693 2.3400 3.4989 3.7898 2.5987 3.1429 3.0698 2.5226 1.7821
Maximum atom distance is 5.2992Å between atoms O6 and H11.
picture of Propyl nitrite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 113.527 C2 C3 O4 111.202
C3 O4 N5 110.315 O4 N5 O6 111.207
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.326 C1 C2 H11 110.120
C2 C1 H7 110.912 C2 C1 H8 111.110
C2 C1 H9 111.196 C2 C3 H12 111.177
C2 C3 H13 111.123 C3 C2 H10 108.848
C3 C2 H11 107.185 O4 C3 H12 106.128
O4 C3 H13 108.317 H7 C1 H8 107.922
H7 C1 H9 107.736 H8 C1 H9 107.812
H10 C2 H11 106.553 H12 C3 H13 108.712

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