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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
B3LYP/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2201 |
-0.9136 |
0.1803 |
|
-2.2013 |
-0.9546 |
0.1971 |
| C2 |
-1.7642 |
0.4596 |
-0.3145 |
|
-1.7733 |
0.4197 |
-0.3190 |
| C3 |
-0.4100 |
0.8873 |
0.2250 |
|
-0.4273 |
0.8823 |
0.2121 |
| O4 |
0.5837 |
-0.0294 |
-0.2890 |
|
0.5839 |
-0.0222 |
-0.2893 |
| N5 |
1.8113 |
0.2004 |
0.3117 |
|
1.8073 |
0.2410 |
0.3062 |
| O6 |
2.5977 |
-0.5531 |
-0.1414 |
|
2.6080 |
-0.5036 |
-0.1366 |
| H7 |
-3.2024 |
-1.1648 |
-0.2200 |
|
-3.1789 |
-1.2313 |
-0.1980 |
| H8 |
-2.2897 |
-0.9343 |
1.2697 |
|
-2.2693 |
-0.9602 |
1.2868 |
| H9 |
-1.5229 |
-1.6919 |
-0.1263 |
|
-1.4891 |
-1.7235 |
-0.0986 |
| H10 |
-1.7282 |
0.4761 |
-1.4058 |
|
-1.7388 |
0.4203 |
-1.4105 |
| H11 |
-2.4860 |
1.2234 |
-0.0144 |
|
-2.5098 |
1.1735 |
-0.0296 |
| H12 |
-0.1500 |
1.8947 |
-0.1025 |
|
-0.1877 |
1.8895 |
-0.1309 |
| H13 |
-0.3853 |
0.8546 |
1.3155 |
|
-0.4009 |
0.8666 |
1.3029 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5292 |
2.5538 |
2.9772 |
4.1845 |
4.8420 |
1.0901 |
1.0918 |
1.0890 |
2.1654 |
2.1623 |
3.5002 |
2.7895 |
| C2 |
1.5292 |
|
1.5191 |
2.3984 |
3.6391 |
4.4812 |
2.1716 |
2.1745 |
2.1731 |
1.0921 |
1.0929 |
2.1703 |
2.1712 |
| C3 |
2.5538 |
1.5191 |
|
1.4464 |
2.3267 |
3.3549 |
3.4938 |
2.8183 |
2.8309 |
2.1368 |
2.1165 |
1.0907 |
1.0913 |
| O4 |
2.9772 |
2.3984 |
1.4464 |
|
1.3858 |
2.0862 |
3.9533 |
3.3919 |
2.6885 |
2.6169 |
3.3269 |
2.0677 |
2.0724 |
| N5 |
4.1845 |
3.6391 |
2.3267 |
1.3858 |
|
1.1797 |
5.2233 |
4.3616 |
3.8587 |
3.9438 |
4.4293 |
2.6246 |
2.5021 |
| O6 |
4.8420 |
4.4812 |
3.3549 |
2.0862 |
1.1797 |
| 5.8328 |
5.1013 |
4.2751 |
4.6229 |
5.3866 |
3.6801 |
3.6059 |
| H7 |
1.0901 |
2.1716 |
3.4938 |
3.9533 |
5.2233 |
5.8328 |
| 1.7622 |
1.7628 |
2.5044 |
2.5018 |
4.3233 |
3.7909 |
| H8 |
1.0918 |
2.1745 |
2.8183 |
3.3919 |
4.3616 |
5.1013 |
1.7622 |
| 1.7637 |
3.0762 |
2.5186 |
3.8032 |
2.6132 |
| H9 |
1.0890 |
2.1731 |
2.8309 |
2.6885 |
3.8587 |
4.2751 |
1.7628 |
1.7637 |
| 2.5258 |
3.0723 |
3.8404 |
3.1396 |
| H10 |
2.1654 |
1.0921 |
2.1368 |
2.6169 |
3.9438 |
4.6229 |
2.5044 |
3.0762 |
2.5258 |
| 1.7518 |
2.4903 |
3.0581 |
| H11 |
2.1623 |
1.0929 |
2.1165 |
3.3269 |
4.4293 |
5.3866 |
2.5018 |
2.5186 |
3.0723 |
1.7518 |
| 2.4321 |
2.5134 |
| H12 |
3.5002 |
2.1703 |
1.0907 |
2.0677 |
2.6246 |
3.6801 |
4.3233 |
3.8032 |
3.8404 |
2.4903 |
2.4321 |
| 1.7742 |
| H13 |
2.7895 |
2.1712 |
1.0913 |
2.0724 |
2.5021 |
3.6059 |
3.7909 |
2.6132 |
3.1396 |
3.0581 |
2.5134 |
1.7742 |
|
Maximum atom distance is 5.8328Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.811 |
|
C2 |
C3 |
O4 |
107.928 |
|
C3 |
O4 |
N5 |
110.454 |
|
O4 |
N5 |
O6 |
108.544 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.289 |
|
C1 |
C2 |
H11 |
109.994 |
|
C2 |
C1 |
H7 |
110.901 |
|
C2 |
C1 |
H8 |
111.032 |
|
C2 |
C1 |
H9 |
111.089 |
|
C2 |
C3 |
H12 |
111.468 |
|
C2 |
C3 |
H13 |
111.503 |
|
C3 |
C2 |
H10 |
108.738 |
|
C3 |
C2 |
H11 |
107.122 |
|
O4 |
C3 |
H12 |
108.355 |
|
O4 |
C3 |
H13 |
108.693 |
|
H7 |
C1 |
H8 |
107.735 |
|
H7 |
C1 |
H9 |
107.991 |
|
H8 |
C1 |
H9 |
107.951 |
|
H10 |
C2 |
H11 |
106.592 |
|
H12 |
C3 |
H13 |
108.804 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.