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Geometry for CH3CH(CH3)ONO (Isopropyl nitrite) 1A C1

1910171554
InChI=1S/C3H7NO2/c1-3(2)6-4-5/h3H,1-2H3 INChIKey=SKRDXYBATCVEMS-UHFFFAOYSA-N

B1B95/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.5411 -0.0001 -1.3622   0.5392 -0.0000 -1.3629
C2 0.8049 -0.0000 -0.2988   0.8045 -0.0000 -0.3000
H3 2.5050 1.3093 -0.4858   2.5043 1.3094 -0.4892
H4 1.7695 1.3016 1.1256   1.7710 1.3015 1.1232
H5 0.9708 2.1509 -0.2080   0.9705 2.1510 -0.2093
C6 1.5566 1.2684 0.0546   1.5567 1.2684 0.0525
H7 2.5059 -1.3081 -0.4853   2.5052 -1.3081 -0.4888
H8 0.9722 -2.1512 -0.2091   0.9719 -2.1512 -0.2105
H9 1.7691 -1.3019 1.1256   1.7707 -1.3019 1.1231
C10 1.5570 -1.2683 0.0545   1.5571 -1.2683 0.0523
O11 -0.4371 -0.0001 0.4339   -0.4365 -0.0001 0.4345
O12 -2.5447 -0.0004 0.1556   -2.5445 -0.0004 0.1591
N13 -1.5272 0.0004 -0.4397   -1.5278 0.0004 -0.4376
Atom - Atom Distances (Å)
  H1 C2 H3 H4 H5 C6 H7 H8 H9 C10 O11 O12 N13
H1 1.0956 2.5179 3.0647 2.4787 2.1558 2.5180 2.4784 3.0646 2.1558 2.0452 3.4389 2.2647
C2 1.0956 2.1540 2.1572 2.1593 1.5162 2.1538 2.1595 2.1572 1.5162 1.4421 3.3803 2.3364
H3 2.5179 2.1540 1.7713 1.7718 1.0923 2.6175 3.7949 3.1554 2.7990 3.3491 5.2560 4.2396
H4 3.0647 2.1572 1.7713 1.7714 1.0924 3.1540 3.7866 2.6035 2.7922 2.6537 4.6095 3.8745
H5 2.4787 2.1593 1.7718 1.7714 1.0913 3.7945 4.3021 3.7865 3.4790 2.6498 4.1375 3.3043
C6 2.1558 1.5162 1.0923 1.0924 1.0913 2.7984 3.4792 2.7926 2.5367 2.3933 4.2942 3.3708
H7 2.5180 2.1538 2.6175 3.1540 3.7945 2.7984 1.7718 1.7714 1.0923 3.3492 5.2563 4.2403
H8 2.4784 2.1595 3.7949 3.7866 4.3021 3.4792 1.7718 1.7714 1.0913 2.6508 4.1385 3.3060
H9 3.0646 2.1572 3.1554 2.6035 3.7865 2.7926 1.7714 1.7714 1.0924 2.6534 4.6091 3.8745
C10 2.1558 1.5162 2.7990 2.7922 3.4790 2.5367 1.0923 1.0913 1.0924 2.3935 4.2944 3.3714
O11 2.0452 1.4421 3.3491 2.6537 2.6498 2.3933 3.3492 2.6508 2.6534 2.3935 2.1258 1.3969
O12 3.4389 3.3803 5.2560 4.6095 4.1375 4.2942 5.2563 4.1385 4.6091 4.2944 2.1258 1.1788
N13 2.2647 2.3364 4.2396 3.8745 3.3043 3.3708 4.2403 3.3060 3.8745 3.3714 1.3969 1.1788
Maximum atom distance is 5.2563Å between atoms H7 and O12.
picture of Isopropyl nitrite
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O11 N13 110.753 C6 C2 C10 113.548
C6 C2 O11 107.974 C10 C2 O11 107.987
O11 N13 O12 110.957
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C6 110.222 H1 C2 C10 110.218
H1 C2 O11 106.604 C2 C6 H3 110.271
C2 C6 H4 110.520 C2 C6 H5 110.752
C2 C10 H7 110.258 C2 C10 H8 110.768
C2 C10 H9 110.521 H3 C6 H4 108.340
H3 C6 H5 108.466 H4 C6 H5 108.419
H7 C10 H8 108.459 H7 C10 H9 108.345
H8 C10 H9 108.417

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