|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H7ONO (Propyl nitrite)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N
CID/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1710 |
-0.9132 |
0.1836 |
|
-2.1850 |
0.8820 |
0.1690 |
| C2 |
-1.7375 |
0.4578 |
-0.3175 |
|
-1.7301 |
-0.4901 |
-0.3095 |
| C3 |
-0.3932 |
0.8928 |
0.2216 |
|
-0.3792 |
-0.8950 |
0.2364 |
| O4 |
0.5760 |
-0.0341 |
-0.2799 |
|
0.5754 |
0.0385 |
-0.2806 |
| N5 |
1.7753 |
0.2084 |
0.3105 |
|
1.7784 |
-0.1755 |
0.3136 |
| O6 |
2.5358 |
-0.5587 |
-0.1450 |
|
2.5268 |
0.5958 |
-0.1547 |
| H7 |
-3.1481 |
-1.1772 |
-0.2141 |
|
-3.1661 |
1.1241 |
-0.2328 |
| H8 |
-2.2382 |
-0.9269 |
1.2703 |
|
-2.2524 |
0.9126 |
1.2553 |
| H9 |
-1.4634 |
-1.6786 |
-0.1208 |
|
-1.4894 |
1.6533 |
-0.1481 |
| H10 |
-1.6960 |
0.4660 |
-1.4053 |
|
-1.6884 |
-0.5156 |
-1.3971 |
| H11 |
-2.4658 |
1.2135 |
-0.0230 |
|
-2.4465 |
-1.2521 |
-0.0025 |
| H12 |
-0.1290 |
1.8916 |
-0.1167 |
|
-0.0995 |
-1.8950 |
-0.0855 |
| H13 |
-0.3720 |
0.8710 |
1.3087 |
|
-0.3584 |
-0.8550 |
1.3229 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5227 |
2.5345 |
2.9212 |
4.1046 |
4.7316 |
1.0874 |
1.0889 |
1.0859 |
2.1570 |
2.1569 |
3.4823 |
2.7723 |
| C2 |
1.5227 |
|
1.5123 |
2.3655 |
3.5773 |
4.3960 |
2.1619 |
2.1655 |
2.1629 |
1.0886 |
1.0900 |
2.1640 |
2.1633 |
| C3 |
2.5345 |
1.5123 |
|
1.4318 |
2.2757 |
3.2894 |
3.4733 |
2.7955 |
2.8062 |
2.1275 |
2.1115 |
1.0871 |
1.0875 |
| O4 |
2.9212 |
2.3655 |
1.4318 |
|
1.3586 |
2.0333 |
3.8961 |
3.3346 |
2.6247 |
2.5843 |
3.2978 |
2.0572 |
2.0595 |
| N5 |
4.1046 |
3.5773 |
2.2757 |
1.3586 |
|
1.1723 |
5.1415 |
4.2800 |
3.7731 |
3.8808 |
4.3714 |
2.5773 |
2.4589 |
| O6 |
4.7316 |
4.3960 |
3.2894 |
2.0333 |
1.1723 |
| 5.7179 |
4.9930 |
4.1531 |
4.5328 |
5.3078 |
3.6203 |
3.5514 |
| H7 |
1.0874 |
2.1619 |
3.4733 |
3.8961 |
5.1415 |
5.7179 |
| 1.7589 |
1.7602 |
2.4956 |
2.4934 |
4.3059 |
3.7710 |
| H8 |
1.0889 |
2.1655 |
2.7955 |
3.3346 |
4.2800 |
4.9930 |
1.7589 |
| 1.7608 |
3.0648 |
2.5111 |
3.7836 |
2.5917 |
| H9 |
1.0859 |
2.1629 |
2.8062 |
2.6247 |
3.7731 |
4.1531 |
1.7602 |
1.7608 |
| 2.5107 |
3.0625 |
3.8114 |
3.1201 |
| H10 |
2.1570 |
1.0886 |
2.1275 |
2.5843 |
3.8808 |
4.5328 |
2.4956 |
3.0648 |
2.5107 |
| 1.7499 |
2.4795 |
3.0467 |
| H11 |
2.1569 |
1.0900 |
2.1115 |
3.2978 |
4.3714 |
5.3078 |
2.4934 |
2.5111 |
3.0625 |
1.7499 |
| 2.4350 |
2.5050 |
| H12 |
3.4823 |
2.1640 |
1.0871 |
2.0572 |
2.5773 |
3.6203 |
4.3059 |
3.7836 |
3.8114 |
2.4795 |
2.4350 |
| 1.7698 |
| H13 |
2.7723 |
2.1633 |
1.0875 |
2.0595 |
2.4589 |
3.5514 |
3.7710 |
2.5917 |
3.1201 |
3.0467 |
2.5050 |
1.7698 |
|
Maximum atom distance is 5.7179Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.247 |
|
C2 |
C3 |
O4 |
106.897 |
|
C3 |
O4 |
N5 |
109.252 |
|
O4 |
N5 |
O6 |
106.677 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.273 |
|
C1 |
C2 |
H11 |
110.186 |
|
C2 |
C1 |
H7 |
110.735 |
|
C2 |
C1 |
H8 |
110.937 |
|
C2 |
C1 |
H9 |
110.913 |
|
C2 |
C3 |
H12 |
111.671 |
|
C2 |
C3 |
H13 |
111.587 |
|
C3 |
C2 |
H10 |
108.669 |
|
C3 |
C2 |
H11 |
107.353 |
|
O4 |
C3 |
H12 |
108.744 |
|
O4 |
C3 |
H13 |
108.905 |
|
H7 |
C1 |
H8 |
107.845 |
|
H7 |
C1 |
H9 |
108.171 |
|
H8 |
C1 |
H9 |
108.121 |
|
H10 |
C2 |
H11 |
106.871 |
|
H12 |
C3 |
H13 |
108.949 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.