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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/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2130 -0.9310 0.1863   -2.2272 0.8994 0.1722
C2 -1.7794 0.4645 -0.3195   -1.7720 -0.4970 -0.3119
C3 -0.4136 0.9018 0.2266   -0.3996 -0.9044 0.2407
O4 0.5687 -0.0391 -0.2965   0.5680 0.0433 -0.2972
N5 1.8062 0.2180 0.3146   1.8093 -0.1850 0.3177
O6 2.6259 -0.5590 -0.1404   2.6170 0.5973 -0.1496
H7 -3.2083 -1.1976 -0.2127   -3.2265 1.1443 -0.2307
H8 -2.2719 -0.9485 1.2911   -2.2864 0.9332 1.2766
H9 -1.4949 -1.7057 -0.1322   -1.5211 1.6801 -0.1585
H10 -1.7409 0.4790 -1.4240   -1.7332 -0.5280 -1.4160
H11 -2.5141 1.2313 -0.0084   -2.4947 -1.2701 0.0113
H12 -0.1454 1.9191 -0.1129   -0.1157 -1.9226 -0.0830
H13 -0.3886 0.8695 1.3316   -0.3751 -0.8545 1.3451
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5464 2.5687 2.9608 4.1821 4.8642 1.1050 1.1065 1.1033 2.1918 2.1918 3.5337 2.8074
C2 1.5464 1.5346 2.4016 3.6496 4.5262 2.1945 2.1984 2.1968 1.1052 1.1066 2.1973 2.1965
C3 2.5687 1.5346 1.4573 2.3244 3.3922 3.5229 2.8302 2.8455 2.1598 2.1391 1.1055 1.1057
O4 2.9608 2.4016 1.4573 1.4039 2.1276 3.9516 3.3789 2.6576 2.6218 3.3467 2.0924 2.0959
N5 4.1821 3.6496 2.3244 1.4039 1.2176 5.2371 4.3526 3.8467 3.9589 4.4493 2.6240 2.5051
O6 4.8642 4.5262 3.3922 2.1276 1.2176 5.8696 5.1176 4.2774 4.6684 5.4445 3.7178 3.6462
H7 1.1050 2.1945 3.5229 3.9516 5.2371 5.8696 1.7889 1.7890 2.5361 2.5345 4.3710 3.8222
H8 1.1065 2.1984 2.8302 3.3789 4.3526 5.1176 1.7889 1.7897 3.1131 2.5492 3.8362 2.6179
H9 1.1033 2.1968 2.8455 2.6576 3.8467 4.2774 1.7890 1.7897 2.5499 3.1113 3.8679 3.1620
H10 2.1918 1.1052 2.1598 2.6218 3.9589 4.6684 2.5361 3.1131 2.5499 1.7798 2.5176 3.0943
H11 2.1918 1.1066 2.1391 3.3467 4.4493 5.4445 2.5345 2.5492 3.1113 1.7798 2.4687 2.5386
H12 3.5337 2.1973 1.1055 2.0924 2.6240 3.7178 4.3710 3.8362 3.8679 2.5176 2.4687 1.8021
H13 2.8074 2.1965 1.1057 2.0959 2.5051 3.6462 3.8222 2.6179 3.1620 3.0943 2.5386 1.8021
Maximum atom distance is 5.8696Å 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 112.971 C2 C3 O4 106.751
C3 O4 N5 108.642 O4 N5 O6 108.293
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.393 C1 C2 H11 110.316
C2 C1 H7 110.623 C2 C1 H8 110.842
C2 C1 H9 110.901 C2 C3 H12 111.641
C2 C3 H13 111.559 C3 C2 H10 108.716
C3 C2 H11 107.062 O4 C3 H12 108.683
O4 C3 H13 108.942 H7 C1 H8 107.983
H7 C1 H9 108.214 H8 C1 H9 108.168
H10 C2 H11 107.161 H12 C3 H13 109.167

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