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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
CID/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1571 |
-0.9569 |
0.1891 |
|
-2.1382 |
-0.9948 |
0.2073 |
| C2 |
-1.7972 |
0.4514 |
-0.3156 |
|
-1.8057 |
0.4113 |
-0.3216 |
| C3 |
-0.4480 |
0.9232 |
0.2222 |
|
-0.4656 |
0.9181 |
0.2070 |
| O4 |
0.5462 |
-0.0234 |
-0.2941 |
|
0.5464 |
-0.0179 |
-0.2942 |
| N5 |
1.8164 |
0.2214 |
0.3142 |
|
1.8120 |
0.2616 |
0.3087 |
| O6 |
2.6275 |
-0.5523 |
-0.1431 |
|
2.6376 |
-0.5040 |
-0.1361 |
| H7 |
-3.1198 |
-1.2800 |
-0.2096 |
|
-3.0947 |
-1.3432 |
-0.1850 |
| H8 |
-2.2174 |
-0.9723 |
1.2797 |
|
-2.1975 |
-0.9929 |
1.2980 |
| H9 |
-1.3934 |
-1.6680 |
-0.1226 |
|
-1.3611 |
-1.6963 |
-0.0930 |
| H10 |
-1.7535 |
0.4566 |
-1.4057 |
|
-1.7628 |
0.3988 |
-1.4116 |
| H11 |
-2.5595 |
1.1745 |
-0.0133 |
|
-2.5816 |
1.1246 |
-0.0309 |
| H12 |
-0.2124 |
1.9321 |
-0.1170 |
|
-0.2496 |
1.9254 |
-0.1496 |
| H13 |
-0.4356 |
0.9067 |
1.3125 |
|
-0.4522 |
0.9203 |
1.2973 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5387 |
2.5410 |
2.9005 |
4.1464 |
4.8132 |
1.0910 |
1.0923 |
1.0890 |
2.1689 |
2.1784 |
3.4960 |
2.7746 |
| C2 |
1.5387 |
|
1.5271 |
2.3911 |
3.6753 |
4.5404 |
2.1814 |
2.1791 |
2.1661 |
1.0910 |
1.0933 |
2.1780 |
2.1707 |
| C3 |
2.5410 |
1.5271 |
|
1.4667 |
2.3725 |
3.4307 |
3.4899 |
2.8003 |
2.7797 |
2.1382 |
2.1393 |
1.0902 |
1.0904 |
| O4 |
2.9005 |
2.3911 |
1.4667 |
|
1.4295 |
2.1528 |
3.8764 |
3.3189 |
2.5488 |
2.5990 |
3.3405 |
2.1049 |
2.1000 |
| N5 |
4.1464 |
3.6753 |
2.3725 |
1.4295 |
|
1.2106 |
5.1861 |
4.3161 |
3.7502 |
3.9696 |
4.4904 |
2.6886 |
2.5569 |
| O6 |
4.8132 |
4.5404 |
3.4307 |
2.1528 |
1.2106 |
| 5.7936 |
5.0670 |
4.1729 |
4.6696 |
5.4684 |
3.7733 |
3.6919 |
| H7 |
1.0910 |
2.1814 |
3.4899 |
3.8764 |
5.1861 |
5.7936 |
| 1.7683 |
1.7716 |
2.5126 |
2.5253 |
4.3335 |
3.7820 |
| H8 |
1.0923 |
2.1791 |
2.8003 |
3.3189 |
4.3161 |
5.0670 |
1.7683 |
| 1.7690 |
3.0770 |
2.5293 |
3.7956 |
2.5897 |
| H9 |
1.0890 |
2.1661 |
2.7797 |
2.5488 |
3.7502 |
4.1729 |
1.7716 |
1.7690 |
| 2.5079 |
3.0743 |
3.7888 |
3.0993 |
| H10 |
2.1689 |
1.0910 |
2.1382 |
2.5990 |
3.9696 |
4.6696 |
2.5126 |
3.0770 |
2.5079 |
| 1.7617 |
2.4925 |
3.0542 |
| H11 |
2.1784 |
1.0933 |
2.1393 |
3.3405 |
4.4904 |
5.4684 |
2.5253 |
2.5293 |
3.0743 |
1.7617 |
| 2.4685 |
2.5180 |
| H12 |
3.4960 |
2.1780 |
1.0902 |
2.1049 |
2.6886 |
3.7733 |
4.3335 |
3.7956 |
3.7888 |
2.4925 |
2.4685 |
| 1.7733 |
| H13 |
2.7746 |
2.1707 |
1.0904 |
2.1000 |
2.5569 |
3.6919 |
3.7820 |
2.5897 |
3.0993 |
3.0542 |
2.5180 |
1.7733 |
|
Maximum atom distance is 5.7936Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.956 |
|
C2 |
C3 |
O4 |
105.992 |
|
C3 |
O4 |
N5 |
110.000 |
|
O4 |
N5 |
O6 |
108.975 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
109.965 |
|
C1 |
C2 |
H11 |
110.582 |
|
C2 |
C1 |
H7 |
110.954 |
|
C2 |
C1 |
H8 |
110.689 |
|
C2 |
C1 |
H9 |
109.858 |
|
C2 |
C3 |
H12 |
111.549 |
|
C2 |
C3 |
H13 |
110.950 |
|
C3 |
C2 |
H10 |
108.365 |
|
C3 |
C2 |
H11 |
108.316 |
|
O4 |
C3 |
H12 |
109.947 |
|
O4 |
C3 |
H13 |
109.539 |
|
H7 |
C1 |
H8 |
108.177 |
|
H7 |
C1 |
H9 |
108.712 |
|
H8 |
C1 |
H9 |
108.378 |
|
H10 |
C2 |
H11 |
107.522 |
|
H12 |
C3 |
H13 |
108.826 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.