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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-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.2201 -0.9208 0.1811   -2.2345 0.8882 0.1662
C2 -1.7756 0.4591 -0.3122   -1.7680 -0.4925 -0.3041
C3 -0.4187 0.8904 0.2245   -0.4045 -0.8931 0.2394
O4 0.5779 -0.0269 -0.2973   0.5774 0.0311 -0.2978
N5 1.8184 0.2025 0.3159   1.8214 -0.1682 0.3188
O6 2.6174 -0.5522 -0.1408   2.6083 0.5913 -0.1505
H7 -3.2090 -1.1809 -0.2184   -3.2274 1.1259 -0.2374
H8 -2.2844 -0.9452 1.2785   -2.2992 0.9299 1.2630
H9 -1.5122 -1.6977 -0.1333   -1.5390 1.6710 -0.1612
H10 -1.7440 0.4807 -1.4118   -1.7360 -0.5318 -1.4033
H11 -2.5046 1.2243 -0.0036   -2.4848 -1.2639 0.0173
H12 -0.1604 1.9079 -0.1025   -0.1300 -1.9117 -0.0707
H13 -0.3906 0.8537 1.3240   -0.3770 -0.8376 1.3381
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5314 2.5548 2.9761 4.1940 4.8623 1.0978 1.0995 1.0971 2.1744 2.1718 3.5106 2.7932
C2 1.5314 1.5215 2.4032 3.6575 4.5112 2.1802 2.1820 2.1802 1.1003 1.1010 2.1798 2.1797
C3 2.5548 1.5215 1.4515 2.3423 3.3812 3.5032 2.8215 2.8323 2.1452 2.1247 1.0996 1.1004
O4 2.9761 2.4032 1.4515 1.4026 2.1119 3.9597 3.3940 2.6809 2.6251 3.3397 2.0801 2.0837
N5 4.1940 3.6575 2.3423 1.4026 1.1901 5.2416 4.3677 3.8608 3.9690 4.4536 2.6456 2.5139
O6 4.8623 4.5112 3.3812 2.1119 1.1901 5.8608 5.1183 4.2856 4.6588 5.4231 3.7108 3.6290
H7 1.0978 2.1802 3.5032 3.9597 5.2416 5.8608 1.7751 1.7758 2.5162 2.5155 4.3415 3.8029
H8 1.0995 2.1820 2.8215 3.3940 4.3677 5.1183 1.7751 1.7764 3.0924 2.5296 3.8156 2.6124
H9 1.0971 2.1802 2.8323 2.6809 3.8608 4.2856 1.7758 1.7764 2.5365 3.0887 3.8509 3.1450
H10 2.1744 1.1003 2.1452 2.6251 3.9690 4.6588 2.5162 3.0924 2.5365 1.7648 2.5018 3.0750
H11 2.1718 1.1010 2.1247 3.3397 4.4536 5.4231 2.5155 2.5296 3.0887 1.7648 2.4438 2.5237
H12 3.5106 2.1798 1.0996 2.0801 2.6456 3.7108 4.3415 3.8156 3.8509 2.5018 2.4438 1.7887
H13 2.7932 2.1797 1.1004 2.0837 2.5139 3.6290 3.8029 2.6124 3.1450 3.0750 2.5237 1.7887
Maximum atom distance is 5.8608Å 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 113.618 C2 C3 O4 107.842
C3 O4 N5 110.289 O4 N5 O6 108.805
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.358 C1 C2 H11 110.106
C2 C1 H7 110.967 C2 C1 H8 111.005
C2 C1 H9 111.009 C2 C3 H12 111.520
C2 C3 H13 111.457 C3 C2 H10 108.748
C3 C2 H11 107.134 O4 C3 H12 108.454
O4 C3 H13 108.696 H7 C1 H8 107.773
H7 C1 H9 108.009 H8 C1 H9 107.937
H10 C2 H11 106.589 H12 C3 H13 108.785

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