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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
PBEPBE/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.2116 |
-0.9263 |
0.1821 |
|
-2.2260 |
0.8940 |
0.1669 |
| C2 |
-1.7780 |
0.4606 |
-0.3100 |
|
-1.7705 |
-0.4938 |
-0.3019 |
| C3 |
-0.4170 |
0.8956 |
0.2218 |
|
-0.4028 |
-0.8983 |
0.2368 |
| O4 |
0.5740 |
-0.0281 |
-0.2989 |
|
0.5735 |
0.0322 |
-0.2994 |
| N5 |
1.8164 |
0.2058 |
0.3186 |
|
1.8194 |
-0.1716 |
0.3217 |
| O6 |
2.6133 |
-0.5549 |
-0.1421 |
|
2.6042 |
0.5938 |
-0.1519 |
| H7 |
-3.2067 |
-1.1990 |
-0.2209 |
|
-3.2253 |
1.1441 |
-0.2405 |
| H8 |
-2.2749 |
-0.9550 |
1.2895 |
|
-2.2899 |
0.9403 |
1.2737 |
| H9 |
-1.4870 |
-1.7004 |
-0.1370 |
|
-1.5138 |
1.6741 |
-0.1653 |
| H10 |
-1.7479 |
0.4833 |
-1.4196 |
|
-1.7399 |
-0.5347 |
-1.4110 |
| H11 |
-2.5163 |
1.2290 |
0.0036 |
|
-2.4965 |
-1.2685 |
0.0247 |
| H12 |
-0.1562 |
1.9213 |
-0.1126 |
|
-0.1257 |
-1.9252 |
-0.0803 |
| H13 |
-0.3839 |
0.8646 |
1.3316 |
|
-0.3703 |
-0.8481 |
1.3460 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5341 |
2.5576 |
2.9661 |
4.1863 |
4.8500 |
1.1077 |
1.1096 |
1.1073 |
2.1834 |
2.1840 |
3.5242 |
2.8052 |
| C2 |
1.5341 |
|
1.5246 |
2.4023 |
3.6578 |
4.5103 |
2.1916 |
2.1929 |
2.1873 |
1.1103 |
1.1109 |
2.1916 |
2.1912 |
| C3 |
2.5576 |
1.5246 |
|
1.4514 |
2.3396 |
3.3792 |
3.5165 |
2.8314 |
2.8307 |
2.1530 |
2.1368 |
1.1099 |
1.1108 |
| O4 |
2.9661 |
2.4023 |
1.4514 |
|
1.4070 |
2.1120 |
3.9586 |
3.3909 |
2.6591 |
2.6285 |
3.3499 |
2.0900 |
2.0911 |
| N5 |
4.1863 |
3.6578 |
2.3396 |
1.4070 |
|
1.1941 |
5.2436 |
4.3622 |
3.8411 |
3.9753 |
4.4631 |
2.6495 |
2.5103 |
| O6 |
4.8500 |
4.5103 |
3.3792 |
2.1120 |
1.1941 |
| 5.8560 |
5.1092 |
4.2573 |
4.6615 |
5.4329 |
3.7151 |
3.6290 |
| H7 |
1.1077 |
2.1916 |
3.5165 |
3.9586 |
5.2436 |
5.8560 |
| 1.7914 |
1.7932 |
2.5288 |
2.5342 |
4.3650 |
3.8258 |
| H8 |
1.1096 |
2.1929 |
2.8314 |
3.3909 |
4.3622 |
5.1092 |
1.7914 |
| 1.7920 |
3.1122 |
2.5459 |
3.8377 |
2.6246 |
| H9 |
1.1073 |
2.1873 |
2.8307 |
2.6591 |
3.8411 |
4.2573 |
1.7932 |
1.7920 |
| 2.5459 |
3.1082 |
3.8586 |
3.1548 |
| H10 |
2.1834 |
1.1103 |
2.1530 |
2.6285 |
3.9753 |
4.6615 |
2.5288 |
3.1122 |
2.5459 |
| 1.7811 |
2.5120 |
3.0944 |
| H11 |
2.1840 |
1.1109 |
2.1368 |
3.3499 |
4.4631 |
5.4329 |
2.5342 |
2.5459 |
3.1082 |
1.7811 |
| 2.4623 |
2.5384 |
| H12 |
3.5242 |
2.1916 |
1.1099 |
2.0900 |
2.6495 |
3.7151 |
4.3650 |
3.8377 |
3.8586 |
2.5120 |
2.4623 |
| 1.8039 |
| H13 |
2.8052 |
2.1912 |
1.1108 |
2.0911 |
2.5103 |
3.6290 |
3.8258 |
2.6246 |
3.1548 |
3.0944 |
2.5384 |
1.8039 |
|
Maximum atom distance is 5.8560Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.480 |
|
C2 |
C3 |
O4 |
107.627 |
|
C3 |
O4 |
N5 |
109.862 |
|
O4 |
N5 |
O6 |
108.306 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.288 |
|
C1 |
C2 |
H11 |
110.303 |
|
C2 |
C1 |
H7 |
111.086 |
|
C2 |
C1 |
H8 |
111.079 |
|
C2 |
C1 |
H9 |
110.771 |
|
C2 |
C3 |
H12 |
111.622 |
|
C2 |
C3 |
H13 |
111.537 |
|
C3 |
C2 |
H10 |
108.574 |
|
C3 |
C2 |
H11 |
107.304 |
|
O4 |
C3 |
H12 |
108.642 |
|
O4 |
C3 |
H13 |
108.678 |
|
H7 |
C1 |
H8 |
107.786 |
|
H7 |
C1 |
H9 |
108.111 |
|
H8 |
C1 |
H9 |
107.872 |
|
H10 |
C2 |
H11 |
106.617 |
|
H12 |
C3 |
H13 |
108.651 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.