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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

MP2/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2355 -0.9497 0.1848   -2.2497 0.9183 0.1712
C2 -1.8171 0.4490 -0.3205   -1.8101 -0.4814 -0.3130
C3 -0.4622 0.9191 0.2256   -0.4482 -0.9225 0.2396
O4 0.5663 -0.0169 -0.2850   0.5659 0.0211 -0.2854
N5 1.8545 0.2128 0.3106   1.8576 -0.1799 0.3132
O6 2.7020 -0.5565 -0.1425   2.6932 0.5953 -0.1518
H7 -3.2166 -1.2347 -0.2192   -3.2350 1.1822 -0.2367
H8 -2.3057 -0.9654 1.2826   -2.3200 0.9495 1.2686
H9 -1.5048 -1.7078 -0.1225   -1.5306 1.6826 -0.1478
H10 -1.7739 0.4575 -1.4195   -1.7669 -0.5059 -1.4118
H11 -2.5700 1.1980 -0.0254   -2.5515 -1.2372 -0.0064
H12 -0.2199 1.9356 -0.1142   -0.1905 -1.9402 -0.0848
H13 -0.4469 0.9029 1.3248   -0.4330 -0.8895 1.3385
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5449 2.5766 2.9902 4.2539 4.9640 1.0986 1.1002 1.0969 2.1834 2.1837 3.5323 2.8162
C2 1.5449 1.5346 2.4287 3.7329 4.6330 2.1917 2.1930 2.1882 1.0999 1.1022 2.1917 2.1887
C3 2.5766 1.5346 1.4814 2.4235 3.5107 3.5246 2.8403 2.8476 2.1541 2.1409 1.0988 1.0994
O4 2.9902 2.4287 1.4814 1.4377 2.2075 3.9746 3.4067 2.6786 2.6436 3.3733 2.1117 2.1128
N5 4.2539 3.7329 2.4235 1.4377 1.2310 5.3002 4.4317 3.8937 4.0273 4.5453 2.7298 2.6079
O6 4.9640 4.6330 3.5107 2.2075 1.2310 5.9578 5.2226 4.3615 4.7637 5.5575 3.8404 3.7681
H7 1.0986 2.1917 3.5246 3.9746 5.3002 5.9578 1.7770 1.7786 2.5270 2.5246 4.3637 3.8242
H8 1.1002 2.1930 2.8403 3.4067 4.4317 5.2226 1.7770 1.7796 3.0998 2.5419 3.8363 2.6358
H9 1.0969 2.1882 2.8476 2.6786 3.8937 4.3615 1.7786 1.7796 2.5383 3.0964 3.8633 3.1669
H10 2.1834 1.0999 2.1541 2.6436 4.0273 4.7637 2.5270 3.0998 2.5383 1.7680 2.5107 3.0807
H11 2.1837 1.1022 2.1409 3.3733 4.5453 5.5575 2.5246 2.5419 3.0964 1.7680 2.4647 2.5333
H12 3.5323 2.1917 1.0988 2.1117 2.7298 3.8404 4.3637 3.8363 3.8633 2.5107 2.4647 1.7857
H13 2.8162 2.1887 1.0994 2.1128 2.6079 3.7681 3.8242 2.6358 3.1669 3.0807 2.5333 1.7857
Maximum atom distance is 5.9578Å 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 113.585 C2 C3 O4 107.263
C3 O4 N5 112.232 O4 N5 O6 111.379
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.147 C1 C2 H11 110.039
C2 C1 H7 110.881 C2 C1 H8 110.888
C2 C1 H9 110.710 C2 C3 H12 111.597
C2 C3 H13 111.319 C3 C2 H10 108.574
C3 C2 H11 107.433 O4 C3 H12 108.953
O4 C3 H13 109.002 H7 C1 H8 107.837
H7 C1 H9 108.221 H8 C1 H9 108.191
H10 C2 H11 106.804 H12 C3 H13 108.647

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