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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

HF/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -2.1919 -0.9047 0.1801   -2.1551 -0.9891 0.1801
C2 -1.7305 0.4640 -0.3202   -0.8386 -1.5832 -0.3202
C3 -0.3784 0.8882 0.2249   0.3928 -0.8820 0.2249
O4 0.5907 -0.0345 -0.2680   0.3770 0.4561 -0.2680
N5 1.7779 0.1974 0.3035   1.3553 1.1676 0.3035
O6 2.5212 -0.5605 -0.1466   1.3064 2.2280 -0.1466
H7 -3.1688 -1.1505 -0.2219   -3.0003 -1.5371 -0.2219
H8 -2.2671 -0.9196 1.2636   -2.2173 -1.0341 1.2636
H9 -1.5011 -1.6830 -0.1188   -2.2547 0.0467 -0.1188
H10 -1.6859 0.4712 -1.4046   -0.8030 -1.5555 -1.4046
H11 -2.4484 1.2266 -0.0300   -0.7690 -2.6283 -0.0300
H12 -0.1069 1.8802 -0.1114   1.3041 -1.3586 -0.1114
H13 -0.3587 0.8677 1.3070   0.3912 -0.8535 1.3070
Atom - Atom Distances (Å)
  C1 C2 C3 O4 N5 O6 H7 H8 H9 H10 H11 H12 H13
C1 1.5285 2.5505 2.9497 4.1218 4.7369 1.0846 1.0862 1.0827 2.1587 2.1569 3.4910 2.7878
C2 1.5285 1.5183 2.3747 3.5734 4.3768 2.1644 2.1704 2.1685 1.0853 1.0869 2.1645 2.1663
C3 2.5505 1.5183 1.4261 2.2657 3.2626 3.4846 2.8132 2.8267 2.1304 2.1129 1.0820 1.0824
O4 2.9497 2.3747 1.4261 1.3378 2.0045 3.9219 3.3610 2.6676 2.5943 3.2990 2.0438 2.0484
N5 4.1218 3.5734 2.2657 1.3378 1.1530 5.1539 4.3049 3.8035 3.8717 4.3626 2.5606 2.4539
O6 4.7369 4.3768 3.2626 2.0045 1.1530 5.7210 5.0046 4.1762 4.5107 5.2825 3.5868 3.5279
H7 1.0846 2.1644 3.4846 3.9219 5.1539 5.7210 1.7529 1.7536 2.4955 2.4912 4.3095 3.7825
H8 1.0862 2.1704 2.8132 3.3610 4.3049 5.0046 1.7529 1.7551 3.0644 2.5124 3.7941 2.6150
H9 1.0827 2.1685 2.8267 2.6676 3.8035 4.1762 1.7536 1.7551 2.5155 3.0612 3.8262 3.1375
H10 2.1587 1.0853 2.1304 2.5943 3.8717 4.5107 2.4955 3.0644 2.5155 1.7440 2.4801 3.0449
H11 2.1569 1.0869 2.1129 3.2990 4.3626 5.2825 2.4912 2.5124 3.0612 1.7440 2.4324 2.5067
H12 3.4910 2.1645 1.0820 2.0438 2.5606 3.5868 4.3095 3.7941 3.8262 2.4801 2.4324 1.7608
H13 2.7878 2.1663 1.0824 2.0484 2.4539 3.5279 3.7825 2.6150 3.1375 3.0449 2.5067 1.7608
Maximum atom distance is 5.7210Å 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 113.672 C2 C3 O4 107.473
C3 O4 N5 110.078 O4 N5 O6 106.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H10 110.205 C1 C2 H11 109.968
C2 C1 H7 110.704 C2 C1 H8 111.083
C2 C1 H9 111.147 C2 C3 H12 111.594
C2 C3 H13 111.709 C3 C2 H10 108.683
C3 C2 H11 107.233 O4 C3 H12 108.374
O4 C3 H13 108.712 H7 C1 H8 107.705
H7 C1 H9 108.023 H8 C1 H9 108.041
H10 C2 H11 106.812 H12 C3 H13 108.878

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