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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/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2130 |
-0.9310 |
0.1863 |
|
-2.2272 |
0.8994 |
0.1722 |
| C2 |
-1.7794 |
0.4645 |
-0.3195 |
|
-1.7720 |
-0.4970 |
-0.3119 |
| C3 |
-0.4136 |
0.9018 |
0.2266 |
|
-0.3996 |
-0.9044 |
0.2407 |
| O4 |
0.5687 |
-0.0391 |
-0.2965 |
|
0.5680 |
0.0433 |
-0.2972 |
| N5 |
1.8062 |
0.2180 |
0.3146 |
|
1.8093 |
-0.1850 |
0.3177 |
| O6 |
2.6259 |
-0.5590 |
-0.1404 |
|
2.6170 |
0.5973 |
-0.1496 |
| H7 |
-3.2083 |
-1.1976 |
-0.2127 |
|
-3.2265 |
1.1443 |
-0.2307 |
| H8 |
-2.2719 |
-0.9485 |
1.2911 |
|
-2.2864 |
0.9332 |
1.2766 |
| H9 |
-1.4949 |
-1.7057 |
-0.1322 |
|
-1.5211 |
1.6801 |
-0.1585 |
| H10 |
-1.7409 |
0.4790 |
-1.4240 |
|
-1.7332 |
-0.5280 |
-1.4160 |
| H11 |
-2.5141 |
1.2313 |
-0.0084 |
|
-2.4947 |
-1.2701 |
0.0113 |
| H12 |
-0.1454 |
1.9191 |
-0.1129 |
|
-0.1157 |
-1.9226 |
-0.0830 |
| H13 |
-0.3886 |
0.8695 |
1.3316 |
|
-0.3751 |
-0.8545 |
1.3451 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5464 |
2.5687 |
2.9608 |
4.1821 |
4.8642 |
1.1050 |
1.1065 |
1.1033 |
2.1918 |
2.1918 |
3.5337 |
2.8074 |
| C2 |
1.5464 |
|
1.5346 |
2.4016 |
3.6496 |
4.5262 |
2.1945 |
2.1984 |
2.1968 |
1.1052 |
1.1066 |
2.1973 |
2.1965 |
| C3 |
2.5687 |
1.5346 |
|
1.4573 |
2.3244 |
3.3922 |
3.5229 |
2.8302 |
2.8455 |
2.1598 |
2.1391 |
1.1055 |
1.1057 |
| O4 |
2.9608 |
2.4016 |
1.4573 |
|
1.4039 |
2.1276 |
3.9516 |
3.3789 |
2.6576 |
2.6218 |
3.3467 |
2.0924 |
2.0959 |
| N5 |
4.1821 |
3.6496 |
2.3244 |
1.4039 |
|
1.2176 |
5.2371 |
4.3526 |
3.8467 |
3.9589 |
4.4493 |
2.6240 |
2.5051 |
| O6 |
4.8642 |
4.5262 |
3.3922 |
2.1276 |
1.2176 |
| 5.8696 |
5.1176 |
4.2774 |
4.6684 |
5.4445 |
3.7178 |
3.6462 |
| H7 |
1.1050 |
2.1945 |
3.5229 |
3.9516 |
5.2371 |
5.8696 |
| 1.7889 |
1.7890 |
2.5361 |
2.5345 |
4.3710 |
3.8222 |
| H8 |
1.1065 |
2.1984 |
2.8302 |
3.3789 |
4.3526 |
5.1176 |
1.7889 |
| 1.7897 |
3.1131 |
2.5492 |
3.8362 |
2.6179 |
| H9 |
1.1033 |
2.1968 |
2.8455 |
2.6576 |
3.8467 |
4.2774 |
1.7890 |
1.7897 |
| 2.5499 |
3.1113 |
3.8679 |
3.1620 |
| H10 |
2.1918 |
1.1052 |
2.1598 |
2.6218 |
3.9589 |
4.6684 |
2.5361 |
3.1131 |
2.5499 |
| 1.7798 |
2.5176 |
3.0943 |
| H11 |
2.1918 |
1.1066 |
2.1391 |
3.3467 |
4.4493 |
5.4445 |
2.5345 |
2.5492 |
3.1113 |
1.7798 |
| 2.4687 |
2.5386 |
| H12 |
3.5337 |
2.1973 |
1.1055 |
2.0924 |
2.6240 |
3.7178 |
4.3710 |
3.8362 |
3.8679 |
2.5176 |
2.4687 |
| 1.8021 |
| H13 |
2.8074 |
2.1965 |
1.1057 |
2.0959 |
2.5051 |
3.6462 |
3.8222 |
2.6179 |
3.1620 |
3.0943 |
2.5386 |
1.8021 |
|
Maximum atom distance is 5.8696Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.971 |
|
C2 |
C3 |
O4 |
106.751 |
|
C3 |
O4 |
N5 |
108.642 |
|
O4 |
N5 |
O6 |
108.293 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.393 |
|
C1 |
C2 |
H11 |
110.316 |
|
C2 |
C1 |
H7 |
110.623 |
|
C2 |
C1 |
H8 |
110.842 |
|
C2 |
C1 |
H9 |
110.901 |
|
C2 |
C3 |
H12 |
111.641 |
|
C2 |
C3 |
H13 |
111.559 |
|
C3 |
C2 |
H10 |
108.716 |
|
C3 |
C2 |
H11 |
107.062 |
|
O4 |
C3 |
H12 |
108.683 |
|
O4 |
C3 |
H13 |
108.942 |
|
H7 |
C1 |
H8 |
107.983 |
|
H7 |
C1 |
H9 |
108.214 |
|
H8 |
C1 |
H9 |
108.168 |
|
H10 |
C2 |
H11 |
107.161 |
|
H12 |
C3 |
H13 |
109.167 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.