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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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Geometry for C3H7ONO (Propyl nitrite)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N
B3PW91/6-31G
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-2.2165 |
-0.9374 |
0.1831 |
|
-2.2307 |
0.9060 |
0.1691 |
C2 |
-1.7957 |
0.4485 |
-0.3175 |
|
-1.7886 |
-0.4810 |
-0.3098 |
C3 |
-0.4488 |
0.9082 |
0.2249 |
|
-0.4348 |
-0.9113 |
0.2393 |
O4 |
0.5696 |
-0.0152 |
-0.2846 |
|
0.5692 |
0.0195 |
-0.2850 |
N5 |
1.8371 |
0.2080 |
0.3114 |
|
1.8401 |
-0.1748 |
0.3140 |
O6 |
2.6562 |
-0.5550 |
-0.1437 |
|
2.6473 |
0.5934 |
-0.1533 |
H7 |
-3.1937 |
-1.2193 |
-0.2230 |
|
-3.2121 |
1.1664 |
-0.2411 |
H8 |
-2.2905 |
-0.9569 |
1.2774 |
|
-2.3048 |
0.9416 |
1.2629 |
H9 |
-1.4905 |
-1.6972 |
-0.1207 |
|
-1.5164 |
1.6720 |
-0.1470 |
H10 |
-1.7550 |
0.4580 |
-1.4138 |
|
-1.7478 |
-0.5071 |
-1.4058 |
H11 |
-2.5422 |
1.1989 |
-0.0232 |
|
-2.5235 |
-1.2380 |
-0.0035 |
H12 |
-0.2009 |
1.9198 |
-0.1130 |
|
-0.1714 |
-1.9242 |
-0.0827 |
H13 |
-0.4264 |
0.8871 |
1.3200 |
|
-0.4127 |
-0.8726 |
1.3340 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
C1 |
|
1.5324 |
2.5559 |
2.9718 |
4.2143 |
4.8986 |
1.0951 |
1.0969 |
1.0940 |
2.1703 |
2.1708 |
3.5091 |
2.7974 |
C2 |
1.5324 |
|
1.5230 |
2.4105 |
3.6946 |
4.5669 |
2.1783 |
2.1826 |
2.1762 |
1.0971 |
1.0986 |
2.1795 |
2.1792 |
C3 |
2.5559 |
1.5230 |
|
1.4660 |
2.3923 |
3.4522 |
3.5016 |
2.8246 |
2.8271 |
2.1433 |
2.1280 |
1.0950 |
1.0956 |
O4 |
2.9718 |
2.4105 |
1.4660 |
|
1.4183 |
2.1599 |
3.9517 |
3.3921 |
2.6645 |
2.6272 |
3.3504 |
2.0898 |
2.0931 |
N5 |
4.2143 |
3.6946 |
2.3923 |
1.4183 |
|
1.2084 |
5.2566 |
4.3962 |
3.8586 |
3.9927 |
4.5024 |
2.6951 |
2.5694 |
O6 |
4.8986 |
4.5669 |
3.4522 |
2.1599 |
1.2084 |
| 5.8881 |
5.1624 |
4.3011 |
4.7008 |
5.4876 |
3.7800 |
3.7047 |
H7 |
1.0951 |
2.1783 |
3.5016 |
3.9517 |
5.2566 |
5.8881 |
| 1.7708 |
1.7720 |
2.5102 |
2.5124 |
4.3386 |
3.8047 |
H8 |
1.0969 |
2.1826 |
2.8246 |
3.3921 |
4.3962 |
5.1624 |
1.7708 |
| 1.7728 |
3.0872 |
2.5303 |
3.8177 |
2.6223 |
H9 |
1.0940 |
2.1762 |
2.8271 |
2.6645 |
3.8586 |
4.3011 |
1.7720 |
1.7728 |
| 2.5272 |
3.0827 |
3.8400 |
3.1443 |
H10 |
2.1703 |
1.0971 |
2.1433 |
2.6272 |
3.9927 |
4.7008 |
2.5102 |
3.0872 |
2.5272 |
| 1.7613 |
2.4988 |
3.0696 |
H11 |
2.1708 |
1.0986 |
2.1280 |
3.3504 |
4.5024 |
5.4876 |
2.5124 |
2.5303 |
3.0827 |
1.7613 |
| 2.4514 |
2.5254 |
H12 |
3.5091 |
2.1795 |
1.0950 |
2.0898 |
2.6951 |
3.7800 |
4.3386 |
3.8177 |
3.8400 |
2.4988 |
2.4514 |
| 1.7808 |
H13 |
2.7974 |
2.1792 |
1.0956 |
2.0931 |
2.5694 |
3.7047 |
3.8047 |
2.6223 |
3.1443 |
3.0696 |
2.5254 |
1.7808 |
|
Maximum atom distance is 5.8881Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
113.546 |
|
C2 |
C3 |
O4 |
107.485 |
C3 |
O4 |
N5 |
112.065 |
|
O4 |
N5 |
O6 |
110.375 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
110.153 |
|
C1 |
C2 |
H11 |
110.097 |
C2 |
C1 |
H7 |
110.896 |
|
C2 |
C1 |
H8 |
111.131 |
C2 |
C1 |
H9 |
110.800 |
|
C2 |
C3 |
H12 |
111.667 |
C2 |
C3 |
H13 |
111.606 |
|
C3 |
C2 |
H10 |
108.687 |
C3 |
C2 |
H11 |
107.417 |
|
O4 |
C3 |
H12 |
108.504 |
O4 |
C3 |
H13 |
108.725 |
|
H7 |
C1 |
H8 |
107.770 |
H7 |
C1 |
H9 |
108.086 |
|
H8 |
C1 |
H9 |
108.027 |
H10 |
C2 |
H11 |
106.676 |
|
H12 |
C3 |
H13 |
108.762 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.