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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
CID/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2161 |
-0.9394 |
0.1837 |
|
-2.1968 |
-0.9805 |
0.1999 |
| C2 |
-1.7897 |
0.4494 |
-0.3239 |
|
-1.7986 |
0.4092 |
-0.3278 |
| C3 |
-0.4421 |
0.9156 |
0.2264 |
|
-0.4599 |
0.9098 |
0.2141 |
| O4 |
0.5761 |
-0.0140 |
-0.2715 |
|
0.5760 |
-0.0065 |
-0.2720 |
| N5 |
1.8348 |
0.2066 |
0.3065 |
|
1.8306 |
0.2472 |
0.3011 |
| O6 |
2.6388 |
-0.5613 |
-0.1469 |
|
2.6493 |
-0.5109 |
-0.1425 |
| H7 |
-3.1903 |
-1.2204 |
-0.2246 |
|
-3.1656 |
-1.2865 |
-0.2031 |
| H8 |
-2.2952 |
-0.9509 |
1.2756 |
|
-2.2745 |
-0.9781 |
1.2920 |
| H9 |
-1.4911 |
-1.6996 |
-0.1122 |
|
-1.4572 |
-1.7303 |
-0.0862 |
| H10 |
-1.7396 |
0.4509 |
-1.4167 |
|
-1.7497 |
0.3962 |
-1.4207 |
| H11 |
-2.5385 |
1.1984 |
-0.0411 |
|
-2.5618 |
1.1471 |
-0.0546 |
| H12 |
-0.1932 |
1.9222 |
-0.1156 |
|
-0.2314 |
1.9162 |
-0.1424 |
| H13 |
-0.4281 |
0.9023 |
1.3188 |
|
-0.4445 |
0.9122 |
1.3064 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5389 |
2.5671 |
2.9766 |
4.2116 |
4.8808 |
1.0930 |
1.0948 |
1.0913 |
2.1729 |
2.1736 |
3.5172 |
2.8066 |
| C2 |
1.5389 |
|
1.5285 |
2.4114 |
3.6869 |
4.5459 |
2.1817 |
2.1851 |
2.1800 |
1.0940 |
1.0962 |
2.1821 |
2.1812 |
| C3 |
2.5671 |
1.5285 |
|
1.4660 |
2.3861 |
3.4370 |
3.5098 |
2.8317 |
2.8381 |
2.1447 |
2.1322 |
1.0919 |
1.0925 |
| O4 |
2.9766 |
2.4114 |
1.4660 |
|
1.4025 |
2.1377 |
3.9552 |
3.3935 |
2.6721 |
2.6250 |
3.3502 |
2.0893 |
2.0921 |
| N5 |
4.2116 |
3.6869 |
2.3861 |
1.4025 |
|
1.2007 |
5.2507 |
4.3972 |
3.8562 |
3.9756 |
4.4978 |
2.6897 |
2.5747 |
| O6 |
4.8808 |
4.5459 |
3.4370 |
2.1377 |
1.2007 |
| 5.8668 |
5.1498 |
4.2841 |
4.6699 |
5.4692 |
3.7669 |
3.7008 |
| H7 |
1.0930 |
2.1817 |
3.5098 |
3.9552 |
5.2507 |
5.8668 |
| 1.7676 |
1.7690 |
2.5137 |
2.5118 |
4.3441 |
3.8102 |
| H8 |
1.0948 |
2.1851 |
2.8317 |
3.3935 |
4.3972 |
5.1498 |
1.7676 |
| 1.7701 |
3.0858 |
2.5322 |
3.8221 |
2.6310 |
| H9 |
1.0913 |
2.1800 |
2.8381 |
2.6721 |
3.8562 |
4.2841 |
1.7690 |
1.7701 |
| 2.5275 |
3.0823 |
3.8474 |
3.1539 |
| H10 |
2.1729 |
1.0940 |
2.1447 |
2.6250 |
3.9756 |
4.6699 |
2.5137 |
3.0858 |
2.5275 |
| 1.7577 |
2.4999 |
3.0671 |
| H11 |
2.1736 |
1.0962 |
2.1322 |
3.3502 |
4.4978 |
5.4692 |
2.5118 |
2.5322 |
3.0823 |
1.7577 |
| 2.4556 |
2.5280 |
| H12 |
3.5172 |
2.1821 |
1.0919 |
2.0893 |
2.6897 |
3.7669 |
4.3441 |
3.8221 |
3.8474 |
2.4999 |
2.4556 |
| 1.7756 |
| H13 |
2.8066 |
2.1812 |
1.0925 |
2.0921 |
2.5747 |
3.7008 |
3.8102 |
2.6310 |
3.1539 |
3.0671 |
2.5280 |
1.7756 |
|
Maximum atom distance is 5.8668Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.627 |
|
C2 |
C3 |
O4 |
107.258 |
|
C3 |
O4 |
N5 |
112.559 |
|
O4 |
N5 |
O6 |
110.167 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.083 |
|
C1 |
C2 |
H11 |
110.014 |
|
C2 |
C1 |
H7 |
110.838 |
|
C2 |
C1 |
H8 |
111.004 |
|
C2 |
C1 |
H9 |
110.804 |
|
C2 |
C3 |
H12 |
111.680 |
|
C2 |
C3 |
H13 |
111.565 |
|
C3 |
C2 |
H10 |
108.595 |
|
C3 |
C2 |
H11 |
107.515 |
|
O4 |
C3 |
H12 |
108.659 |
|
O4 |
C3 |
H13 |
108.839 |
|
H7 |
C1 |
H8 |
107.785 |
|
H7 |
C1 |
H9 |
108.161 |
|
H8 |
C1 |
H9 |
108.127 |
|
H10 |
C2 |
H11 |
106.746 |
|
H12 |
C3 |
H13 |
108.755 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.