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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

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2116 -0.9263 0.1821   -2.2260 0.8940 0.1669
C2 -1.7780 0.4606 -0.3100   -1.7705 -0.4938 -0.3019
C3 -0.4170 0.8956 0.2218   -0.4028 -0.8983 0.2368
O4 0.5740 -0.0281 -0.2989   0.5735 0.0322 -0.2994
N5 1.8164 0.2058 0.3186   1.8194 -0.1716 0.3217
O6 2.6133 -0.5549 -0.1421   2.6042 0.5938 -0.1519
H7 -3.2067 -1.1990 -0.2209   -3.2253 1.1441 -0.2405
H8 -2.2749 -0.9550 1.2895   -2.2899 0.9403 1.2737
H9 -1.4870 -1.7004 -0.1370   -1.5138 1.6741 -0.1653
H10 -1.7479 0.4833 -1.4196   -1.7399 -0.5347 -1.4110
H11 -2.5163 1.2290 0.0036   -2.4965 -1.2685 0.0247
H12 -0.1562 1.9213 -0.1126   -0.1257 -1.9252 -0.0803
H13 -0.3839 0.8646 1.3316   -0.3703 -0.8481 1.3460
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5341 2.5576 2.9661 4.1863 4.8500 1.1077 1.1096 1.1073 2.1834 2.1840 3.5242 2.8052
C2 1.5341 1.5246 2.4023 3.6578 4.5103 2.1916 2.1929 2.1873 1.1103 1.1109 2.1916 2.1912
C3 2.5576 1.5246 1.4514 2.3396 3.3792 3.5165 2.8314 2.8307 2.1530 2.1368 1.1099 1.1108
O4 2.9661 2.4023 1.4514 1.4070 2.1120 3.9586 3.3909 2.6591 2.6285 3.3499 2.0900 2.0911
N5 4.1863 3.6578 2.3396 1.4070 1.1941 5.2436 4.3622 3.8411 3.9753 4.4631 2.6495 2.5103
O6 4.8500 4.5103 3.3792 2.1120 1.1941 5.8560 5.1092 4.2573 4.6615 5.4329 3.7151 3.6290
H7 1.1077 2.1916 3.5165 3.9586 5.2436 5.8560 1.7914 1.7932 2.5288 2.5342 4.3650 3.8258
H8 1.1096 2.1929 2.8314 3.3909 4.3622 5.1092 1.7914 1.7920 3.1122 2.5459 3.8377 2.6246
H9 1.1073 2.1873 2.8307 2.6591 3.8411 4.2573 1.7932 1.7920 2.5459 3.1082 3.8586 3.1548
H10 2.1834 1.1103 2.1530 2.6285 3.9753 4.6615 2.5288 3.1122 2.5459 1.7811 2.5120 3.0944
H11 2.1840 1.1109 2.1368 3.3499 4.4631 5.4329 2.5342 2.5459 3.1082 1.7811 2.4623 2.5384
H12 3.5242 2.1916 1.1099 2.0900 2.6495 3.7151 4.3650 3.8377 3.8586 2.5120 2.4623 1.8039
H13 2.8052 2.1912 1.1108 2.0911 2.5103 3.6290 3.8258 2.6246 3.1548 3.0944 2.5384 1.8039
Maximum atom distance is 5.8560Å 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 113.480 C2 C3 O4 107.627
C3 O4 N5 109.862 O4 N5 O6 108.306
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.288 C1 C2 H11 110.303
C2 C1 H7 111.086 C2 C1 H8 111.079
C2 C1 H9 110.771 C2 C3 H12 111.622
C2 C3 H13 111.537 C3 C2 H10 108.574
C3 C2 H11 107.304 O4 C3 H12 108.642
O4 C3 H13 108.678 H7 C1 H8 107.786
H7 C1 H9 108.111 H8 C1 H9 107.872
H10 C2 H11 106.617 H12 C3 H13 108.651

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