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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
MP2/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2355 |
-0.9497 |
0.1848 |
|
-2.2497 |
0.9183 |
0.1712 |
| C2 |
-1.8171 |
0.4490 |
-0.3205 |
|
-1.8101 |
-0.4814 |
-0.3130 |
| C3 |
-0.4622 |
0.9191 |
0.2256 |
|
-0.4482 |
-0.9225 |
0.2396 |
| O4 |
0.5663 |
-0.0169 |
-0.2850 |
|
0.5659 |
0.0211 |
-0.2854 |
| N5 |
1.8545 |
0.2128 |
0.3106 |
|
1.8576 |
-0.1799 |
0.3132 |
| O6 |
2.7020 |
-0.5565 |
-0.1425 |
|
2.6932 |
0.5953 |
-0.1518 |
| H7 |
-3.2166 |
-1.2347 |
-0.2192 |
|
-3.2350 |
1.1822 |
-0.2367 |
| H8 |
-2.3057 |
-0.9654 |
1.2826 |
|
-2.3200 |
0.9495 |
1.2686 |
| H9 |
-1.5048 |
-1.7078 |
-0.1225 |
|
-1.5306 |
1.6826 |
-0.1478 |
| H10 |
-1.7739 |
0.4575 |
-1.4195 |
|
-1.7669 |
-0.5059 |
-1.4118 |
| H11 |
-2.5700 |
1.1980 |
-0.0254 |
|
-2.5515 |
-1.2372 |
-0.0064 |
| H12 |
-0.2199 |
1.9356 |
-0.1142 |
|
-0.1905 |
-1.9402 |
-0.0848 |
| H13 |
-0.4469 |
0.9029 |
1.3248 |
|
-0.4330 |
-0.8895 |
1.3385 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5449 |
2.5766 |
2.9902 |
4.2539 |
4.9640 |
1.0986 |
1.1002 |
1.0969 |
2.1834 |
2.1837 |
3.5323 |
2.8162 |
| C2 |
1.5449 |
|
1.5346 |
2.4287 |
3.7329 |
4.6330 |
2.1917 |
2.1930 |
2.1882 |
1.0999 |
1.1022 |
2.1917 |
2.1887 |
| C3 |
2.5766 |
1.5346 |
|
1.4814 |
2.4235 |
3.5107 |
3.5246 |
2.8403 |
2.8476 |
2.1541 |
2.1409 |
1.0988 |
1.0994 |
| O4 |
2.9902 |
2.4287 |
1.4814 |
|
1.4377 |
2.2075 |
3.9746 |
3.4067 |
2.6786 |
2.6436 |
3.3733 |
2.1117 |
2.1128 |
| N5 |
4.2539 |
3.7329 |
2.4235 |
1.4377 |
|
1.2310 |
5.3002 |
4.4317 |
3.8937 |
4.0273 |
4.5453 |
2.7298 |
2.6079 |
| O6 |
4.9640 |
4.6330 |
3.5107 |
2.2075 |
1.2310 |
| 5.9578 |
5.2226 |
4.3615 |
4.7637 |
5.5575 |
3.8404 |
3.7681 |
| H7 |
1.0986 |
2.1917 |
3.5246 |
3.9746 |
5.3002 |
5.9578 |
| 1.7770 |
1.7786 |
2.5270 |
2.5246 |
4.3637 |
3.8242 |
| H8 |
1.1002 |
2.1930 |
2.8403 |
3.4067 |
4.4317 |
5.2226 |
1.7770 |
| 1.7796 |
3.0998 |
2.5419 |
3.8363 |
2.6358 |
| H9 |
1.0969 |
2.1882 |
2.8476 |
2.6786 |
3.8937 |
4.3615 |
1.7786 |
1.7796 |
| 2.5383 |
3.0964 |
3.8633 |
3.1669 |
| H10 |
2.1834 |
1.0999 |
2.1541 |
2.6436 |
4.0273 |
4.7637 |
2.5270 |
3.0998 |
2.5383 |
| 1.7680 |
2.5107 |
3.0807 |
| H11 |
2.1837 |
1.1022 |
2.1409 |
3.3733 |
4.5453 |
5.5575 |
2.5246 |
2.5419 |
3.0964 |
1.7680 |
| 2.4647 |
2.5333 |
| H12 |
3.5323 |
2.1917 |
1.0988 |
2.1117 |
2.7298 |
3.8404 |
4.3637 |
3.8363 |
3.8633 |
2.5107 |
2.4647 |
| 1.7857 |
| H13 |
2.8162 |
2.1887 |
1.0994 |
2.1128 |
2.6079 |
3.7681 |
3.8242 |
2.6358 |
3.1669 |
3.0807 |
2.5333 |
1.7857 |
|
Maximum atom distance is 5.9578Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.585 |
|
C2 |
C3 |
O4 |
107.263 |
|
C3 |
O4 |
N5 |
112.232 |
|
O4 |
N5 |
O6 |
111.379 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.147 |
|
C1 |
C2 |
H11 |
110.039 |
|
C2 |
C1 |
H7 |
110.881 |
|
C2 |
C1 |
H8 |
110.888 |
|
C2 |
C1 |
H9 |
110.710 |
|
C2 |
C3 |
H12 |
111.597 |
|
C2 |
C3 |
H13 |
111.319 |
|
C3 |
C2 |
H10 |
108.574 |
|
C3 |
C2 |
H11 |
107.433 |
|
O4 |
C3 |
H12 |
108.953 |
|
O4 |
C3 |
H13 |
109.002 |
|
H7 |
C1 |
H8 |
107.837 |
|
H7 |
C1 |
H9 |
108.221 |
|
H8 |
C1 |
H9 |
108.191 |
|
H10 |
C2 |
H11 |
106.804 |
|
H12 |
C3 |
H13 |
108.647 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.