|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H7ONO (Propyl nitrite)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2-3-6-4-5/h2-3H2,1H3 INChIKey=KAOQVXHBVNKNHA-UHFFFAOYSA-N
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7703 |
1.1860 |
0.0487 |
|
-1.7937 |
1.1508 |
0.0315 |
| C2 |
1.7851 |
-0.3224 |
-0.2018 |
|
-1.7786 |
-0.3617 |
-0.1929 |
| C3 |
0.5382 |
-1.0369 |
0.3094 |
|
-0.5167 |
-1.0419 |
0.3283 |
| O4 |
-0.6339 |
-0.6340 |
-0.4296 |
|
0.6459 |
-0.6285 |
-0.4197 |
| N5 |
-1.5208 |
0.1830 |
0.4219 |
|
1.5175 |
0.2209 |
0.4158 |
| O6 |
-2.4603 |
0.5451 |
-0.1713 |
|
2.4485 |
0.5914 |
-0.1853 |
| H7 |
2.6924 |
1.6511 |
-0.3129 |
|
-2.7256 |
1.5909 |
-0.3365 |
| H8 |
1.6777 |
1.4075 |
1.1178 |
|
-1.7040 |
1.3927 |
1.0964 |
| H9 |
0.9317 |
1.6642 |
-0.4660 |
|
-0.9657 |
1.6368 |
-0.4931 |
| H10 |
1.8981 |
-0.5295 |
-1.2726 |
|
-1.8890 |
-0.5896 |
-1.2596 |
| H11 |
2.6491 |
-0.7799 |
0.2982 |
|
-2.6324 |
-0.8277 |
0.3166 |
| H12 |
0.6221 |
-2.1213 |
0.1793 |
|
-0.5790 |
-2.1299 |
0.2172 |
| H13 |
0.3668 |
-0.8219 |
1.3719 |
|
-0.3481 |
-0.8052 |
1.3866 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5291 |
2.5548 |
3.0531 |
3.4607 |
4.2845 |
1.0943 |
1.0957 |
1.0940 |
2.1691 |
2.1677 |
3.5033 |
2.7843 |
| C2 |
1.5291 |
|
1.5253 |
2.4496 |
3.4020 |
4.3332 |
2.1749 |
2.1785 |
2.1783 |
1.0964 |
1.0980 |
2.1757 |
2.1767 |
| C3 |
2.5548 |
1.5253 |
|
1.4429 |
2.3959 |
3.4240 |
3.5004 |
2.8155 |
2.8376 |
2.1470 |
2.1265 |
1.0954 |
1.0975 |
| O4 |
3.0531 |
2.4496 |
1.4429 |
|
1.4762 |
2.1892 |
4.0373 |
3.4505 |
2.7811 |
2.6707 |
3.3658 |
2.0396 |
2.0693 |
| N5 |
3.4607 |
3.4020 |
2.3959 |
1.4762 |
|
1.1685 |
4.5218 |
3.4949 |
2.9995 |
3.8818 |
4.2814 |
3.1561 |
2.3400 |
| O6 |
4.2845 |
4.3332 |
3.4240 |
2.1892 |
1.1685 |
| 5.2719 |
4.4191 |
3.5840 |
4.6221 |
5.2992 |
4.0906 |
3.4989 |
| H7 |
1.0943 |
2.1749 |
3.5004 |
4.0373 |
4.5218 |
5.2719 |
| 1.7709 |
1.7674 |
2.5114 |
2.5070 |
4.3312 |
3.7898 |
| H8 |
1.0957 |
2.1785 |
2.8155 |
3.4505 |
3.4949 |
4.4191 |
1.7709 |
| 1.7694 |
3.0846 |
2.5299 |
3.8010 |
2.5987 |
| H9 |
1.0940 |
2.1783 |
2.8376 |
2.7811 |
2.9995 |
3.5840 |
1.7674 |
1.7694 |
| 2.5292 |
3.0833 |
3.8525 |
3.1429 |
| H10 |
2.1691 |
1.0964 |
2.1470 |
2.6707 |
3.8818 |
4.6221 |
2.5114 |
3.0846 |
2.5292 |
| 1.7589 |
2.5040 |
3.0698 |
| H11 |
2.1677 |
1.0980 |
2.1265 |
3.3658 |
4.2814 |
5.2992 |
2.5070 |
2.5299 |
3.0833 |
1.7589 |
| 2.4335 |
2.5226 |
| H12 |
3.5033 |
2.1757 |
1.0954 |
2.0396 |
3.1561 |
4.0906 |
4.3312 |
3.8010 |
3.8525 |
2.5040 |
2.4335 |
| 1.7821 |
| H13 |
2.7843 |
2.1767 |
1.0975 |
2.0693 |
2.3400 |
3.4989 |
3.7898 |
2.5987 |
3.1429 |
3.0698 |
2.5226 |
1.7821 |
|
Maximum atom distance is 5.2992Å
between atoms O6 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.527 |
|
C2 |
C3 |
O4 |
111.202 |
|
C3 |
O4 |
N5 |
110.315 |
|
O4 |
N5 |
O6 |
111.207 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.326 |
|
C1 |
C2 |
H11 |
110.120 |
|
C2 |
C1 |
H7 |
110.912 |
|
C2 |
C1 |
H8 |
111.110 |
|
C2 |
C1 |
H9 |
111.196 |
|
C2 |
C3 |
H12 |
111.177 |
|
C2 |
C3 |
H13 |
111.123 |
|
C3 |
C2 |
H10 |
108.848 |
|
C3 |
C2 |
H11 |
107.185 |
|
O4 |
C3 |
H12 |
106.128 |
|
O4 |
C3 |
H13 |
108.317 |
|
H7 |
C1 |
H8 |
107.922 |
|
H7 |
C1 |
H9 |
107.736 |
|
H8 |
C1 |
H9 |
107.812 |
|
H10 |
C2 |
H11 |
106.553 |
|
H12 |
C3 |
H13 |
108.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.