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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

BLYP/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2464 -0.9284 0.1832   -2.2602 0.8971 0.1694
C2 -1.7926 0.4607 -0.3156   -1.7855 -0.4927 -0.3077
C3 -0.4240 0.9010 0.2225   -0.4102 -0.9037 0.2368
O4 0.5839 -0.0265 -0.2917   0.5834 0.0308 -0.2923
N5 1.8423 0.2075 0.3188   1.8452 -0.1746 0.3214
O6 2.6440 -0.5620 -0.1448   2.6351 0.5996 -0.1545
H7 -3.2377 -1.1881 -0.2188   -3.2553 1.1353 -0.2363
H8 -2.3147 -0.9531 1.2832   -2.3287 0.9380 1.2689
H9 -1.5388 -1.7104 -0.1281   -1.5646 1.6847 -0.1544
H10 -1.7606 0.4783 -1.4181   -1.7533 -0.5271 -1.4098
H11 -2.5246 1.2295 -0.0119   -2.5057 -1.2676 0.0083
H12 -0.1670 1.9197 -0.1121   -0.1379 -1.9235 -0.0819
H13 -0.3976 0.8797 1.3250   -0.3841 -0.8647 1.3387
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5442 2.5826 3.0083 4.2457 4.9151 1.1007 1.1024 1.0996 2.1861 2.1845 3.5388 2.8269
C2 1.5442 1.5351 2.4261 3.6985 4.5561 2.1946 2.1972 2.1939 1.1031 1.1041 2.1938 2.1939
C3 2.5826 1.5351 1.4631 2.3719 3.4187 3.5322 2.8527 2.8610 2.1580 2.1390 1.1025 1.1029
O4 3.0083 2.4261 1.4631 1.4181 2.1336 3.9949 3.4265 2.7145 2.6496 3.3643 2.0938 2.0972
N5 4.2457 3.6985 2.3719 1.4181 1.2041 5.2955 4.4224 3.9128 4.0088 4.4970 2.6747 2.5458
O6 4.9151 4.5561 3.4187 2.1336 1.2041 5.9154 5.1750 4.3376 4.7014 5.4718 3.7498 3.6728
H7 1.1007 2.1946 3.5322 3.9949 5.2955 5.9154 1.7785 1.7797 2.5293 2.5290 4.3702 3.8373
H8 1.1024 2.1972 2.8527 3.4265 4.4224 5.1750 1.7785 1.7796 3.1070 2.5466 3.8487 2.6526
H9 1.0996 2.1939 2.8610 2.7145 3.9128 4.3376 1.7797 1.7796 2.5502 3.1029 3.8807 3.1816
H10 2.1861 1.1031 2.1580 2.6496 4.0088 4.7014 2.5293 3.1070 2.5502 1.7679 2.5145 3.0892
H11 2.1845 1.1041 2.1390 3.3643 4.4970 5.4718 2.5290 2.5466 3.1029 1.7679 2.4586 2.5364
H12 3.5388 2.1938 1.1025 2.0938 2.6747 3.7498 4.3702 3.8487 3.8807 2.5145 2.4586 1.7888
H13 2.8269 2.1939 1.1029 2.0972 2.5458 3.6728 3.8373 2.6526 3.1816 3.0892 2.5364 1.7888
Maximum atom distance is 5.9154Å 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 114.005 C2 C3 O4 108.007
C3 O4 N5 110.813 O4 N5 O6 108.636
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.224 C1 C2 H11 110.040
C2 C1 H7 111.034 C2 C1 H8 111.141
C2 C1 H9 111.051 C2 C3 H12 111.494
C2 C3 H13 111.477 C3 C2 H10 108.655
C3 C2 H11 107.153 O4 C3 H12 108.573
O4 C3 H13 108.818 H7 C1 H8 107.658
H7 C1 H9 107.962 H8 C1 H9 107.841
H10 C2 H11 106.446 H12 C3 H13 108.399

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