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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
QCISD/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1837 |
-0.9260 |
0.1856 |
|
-2.1641 |
-0.9673 |
0.2037 |
| C2 |
-1.7621 |
0.4576 |
-0.3146 |
|
-1.7714 |
0.4164 |
-0.3192 |
| C3 |
-0.4102 |
0.9005 |
0.2207 |
|
-0.4282 |
0.8954 |
0.2069 |
| O4 |
0.5694 |
-0.0321 |
-0.2925 |
|
0.5696 |
-0.0251 |
-0.2929 |
| N5 |
1.7965 |
0.2148 |
0.3165 |
|
1.7921 |
0.2565 |
0.3102 |
| O6 |
2.5805 |
-0.5598 |
-0.1431 |
|
2.5912 |
-0.5092 |
-0.1381 |
| H7 |
-3.1693 |
-1.1996 |
-0.2099 |
|
-3.1444 |
-1.2673 |
-0.1858 |
| H8 |
-2.2434 |
-0.9442 |
1.2819 |
|
-2.2220 |
-0.9691 |
1.3003 |
| H9 |
-1.4647 |
-1.6899 |
-0.1291 |
|
-1.4300 |
-1.7213 |
-0.0998 |
| H10 |
-1.7270 |
0.4712 |
-1.4121 |
|
-1.7380 |
0.4130 |
-1.4169 |
| H11 |
-2.5004 |
1.2136 |
-0.0104 |
|
-2.5247 |
1.1619 |
-0.0260 |
| H12 |
-0.1499 |
1.9111 |
-0.1186 |
|
-0.1890 |
1.9055 |
-0.1490 |
| H13 |
-0.3840 |
0.8766 |
1.3179 |
|
-0.4002 |
0.8896 |
1.3043 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5305 |
2.5462 |
2.9338 |
4.1425 |
4.7896 |
1.0967 |
1.0981 |
1.0952 |
2.1710 |
2.1717 |
3.5041 |
2.7876 |
| C2 |
1.5305 |
|
1.5200 |
2.3824 |
3.6222 |
4.4635 |
2.1766 |
2.1784 |
2.1759 |
1.0982 |
1.0996 |
2.1795 |
2.1771 |
| C3 |
2.5462 |
1.5200 |
|
1.4466 |
2.3127 |
3.3480 |
3.4941 |
2.8089 |
2.8186 |
2.1412 |
2.1261 |
1.0974 |
1.0978 |
| O4 |
2.9338 |
2.3824 |
1.4466 |
|
1.3920 |
2.0846 |
3.9176 |
3.3500 |
2.6292 |
2.6039 |
3.3249 |
2.0793 |
2.0804 |
| N5 |
4.1425 |
3.6222 |
2.3127 |
1.3920 |
|
1.1941 |
5.1901 |
4.3123 |
3.8028 |
3.9330 |
4.4235 |
2.6182 |
2.4890 |
| O6 |
4.7896 |
4.4635 |
3.3480 |
2.0846 |
1.1941 |
| 5.7857 |
5.0446 |
4.2001 |
4.6074 |
5.3831 |
3.6825 |
3.6036 |
| H7 |
1.0967 |
2.1766 |
3.4941 |
3.9176 |
5.1901 |
5.7857 |
| 1.7743 |
1.7756 |
2.5134 |
2.5121 |
4.3361 |
3.7951 |
| H8 |
1.0981 |
2.1784 |
2.8089 |
3.3500 |
4.3123 |
5.0446 |
1.7743 |
| 1.7757 |
3.0867 |
2.5282 |
3.8075 |
2.6027 |
| H9 |
1.0952 |
2.1759 |
2.8186 |
2.6292 |
3.8028 |
4.2001 |
1.7756 |
1.7757 |
| 2.5268 |
3.0849 |
3.8336 |
3.1382 |
| H10 |
2.1710 |
1.0982 |
2.1412 |
2.6039 |
3.9330 |
4.6074 |
2.5134 |
3.0867 |
2.5268 |
| 1.7647 |
2.4968 |
3.0694 |
| H11 |
2.1717 |
1.0996 |
2.1261 |
3.3249 |
4.4235 |
5.3831 |
2.5121 |
2.5282 |
3.0849 |
1.7647 |
| 2.4542 |
2.5213 |
| H12 |
3.5041 |
2.1795 |
1.0974 |
2.0793 |
2.6182 |
3.6825 |
4.3361 |
3.8075 |
3.8336 |
2.4968 |
2.4542 |
| 1.7857 |
| H13 |
2.7876 |
2.1771 |
1.0978 |
2.0804 |
2.4890 |
3.6036 |
3.7951 |
2.6027 |
3.1382 |
3.0694 |
2.5213 |
1.7857 |
|
Maximum atom distance is 5.7857Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.166 |
|
C2 |
C3 |
O4 |
106.825 |
|
C3 |
O4 |
N5 |
109.110 |
|
O4 |
N5 |
O6 |
107.179 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.276 |
|
C1 |
C2 |
H11 |
110.251 |
|
C2 |
C1 |
H7 |
110.811 |
|
C2 |
C1 |
H8 |
110.869 |
|
C2 |
C1 |
H9 |
110.840 |
|
C2 |
C3 |
H12 |
111.744 |
|
C2 |
C3 |
H13 |
111.522 |
|
C3 |
C2 |
H10 |
108.661 |
|
C3 |
C2 |
H11 |
107.423 |
|
O4 |
C3 |
H12 |
108.867 |
|
O4 |
C3 |
H13 |
108.928 |
|
H7 |
C1 |
H8 |
107.883 |
|
H7 |
C1 |
H9 |
108.205 |
|
H8 |
C1 |
H9 |
108.117 |
|
H10 |
C2 |
H11 |
106.825 |
|
H12 |
C3 |
H13 |
108.873 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.