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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
HF/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-2.1919 |
-0.9047 |
0.1801 |
|
-2.1551 |
-0.9891 |
0.1801 |
| C2 |
-1.7305 |
0.4640 |
-0.3202 |
|
-0.8386 |
-1.5832 |
-0.3202 |
| C3 |
-0.3784 |
0.8882 |
0.2249 |
|
0.3928 |
-0.8820 |
0.2249 |
| O4 |
0.5907 |
-0.0345 |
-0.2680 |
|
0.3770 |
0.4561 |
-0.2680 |
| N5 |
1.7779 |
0.1974 |
0.3035 |
|
1.3553 |
1.1676 |
0.3035 |
| O6 |
2.5212 |
-0.5605 |
-0.1466 |
|
1.3064 |
2.2280 |
-0.1466 |
| H7 |
-3.1688 |
-1.1505 |
-0.2219 |
|
-3.0003 |
-1.5371 |
-0.2219 |
| H8 |
-2.2671 |
-0.9196 |
1.2636 |
|
-2.2173 |
-1.0341 |
1.2636 |
| H9 |
-1.5011 |
-1.6830 |
-0.1188 |
|
-2.2547 |
0.0467 |
-0.1188 |
| H10 |
-1.6859 |
0.4712 |
-1.4046 |
|
-0.8030 |
-1.5555 |
-1.4046 |
| H11 |
-2.4484 |
1.2266 |
-0.0300 |
|
-0.7690 |
-2.6283 |
-0.0300 |
| H12 |
-0.1069 |
1.8802 |
-0.1114 |
|
1.3041 |
-1.3586 |
-0.1114 |
| H13 |
-0.3587 |
0.8677 |
1.3070 |
|
0.3912 |
-0.8535 |
1.3070 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
N5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
|
1.5285 |
2.5505 |
2.9497 |
4.1218 |
4.7369 |
1.0846 |
1.0862 |
1.0827 |
2.1587 |
2.1569 |
3.4910 |
2.7878 |
| C2 |
1.5285 |
|
1.5183 |
2.3747 |
3.5734 |
4.3768 |
2.1644 |
2.1704 |
2.1685 |
1.0853 |
1.0869 |
2.1645 |
2.1663 |
| C3 |
2.5505 |
1.5183 |
|
1.4261 |
2.2657 |
3.2626 |
3.4846 |
2.8132 |
2.8267 |
2.1304 |
2.1129 |
1.0820 |
1.0824 |
| O4 |
2.9497 |
2.3747 |
1.4261 |
|
1.3378 |
2.0045 |
3.9219 |
3.3610 |
2.6676 |
2.5943 |
3.2990 |
2.0438 |
2.0484 |
| N5 |
4.1218 |
3.5734 |
2.2657 |
1.3378 |
|
1.1530 |
5.1539 |
4.3049 |
3.8035 |
3.8717 |
4.3626 |
2.5606 |
2.4539 |
| O6 |
4.7369 |
4.3768 |
3.2626 |
2.0045 |
1.1530 |
| 5.7210 |
5.0046 |
4.1762 |
4.5107 |
5.2825 |
3.5868 |
3.5279 |
| H7 |
1.0846 |
2.1644 |
3.4846 |
3.9219 |
5.1539 |
5.7210 |
| 1.7529 |
1.7536 |
2.4955 |
2.4912 |
4.3095 |
3.7825 |
| H8 |
1.0862 |
2.1704 |
2.8132 |
3.3610 |
4.3049 |
5.0046 |
1.7529 |
| 1.7551 |
3.0644 |
2.5124 |
3.7941 |
2.6150 |
| H9 |
1.0827 |
2.1685 |
2.8267 |
2.6676 |
3.8035 |
4.1762 |
1.7536 |
1.7551 |
| 2.5155 |
3.0612 |
3.8262 |
3.1375 |
| H10 |
2.1587 |
1.0853 |
2.1304 |
2.5943 |
3.8717 |
4.5107 |
2.4955 |
3.0644 |
2.5155 |
| 1.7440 |
2.4801 |
3.0449 |
| H11 |
2.1569 |
1.0869 |
2.1129 |
3.2990 |
4.3626 |
5.2825 |
2.4912 |
2.5124 |
3.0612 |
1.7440 |
| 2.4324 |
2.5067 |
| H12 |
3.4910 |
2.1645 |
1.0820 |
2.0438 |
2.5606 |
3.5868 |
4.3095 |
3.7941 |
3.8262 |
2.4801 |
2.4324 |
| 1.7608 |
| H13 |
2.7878 |
2.1663 |
1.0824 |
2.0484 |
2.4539 |
3.5279 |
3.7825 |
2.6150 |
3.1375 |
3.0449 |
2.5067 |
1.7608 |
|
Maximum atom distance is 5.7210Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.672 |
|
C2 |
C3 |
O4 |
107.473 |
|
C3 |
O4 |
N5 |
110.078 |
|
O4 |
N5 |
O6 |
106.942 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
110.205 |
|
C1 |
C2 |
H11 |
109.968 |
|
C2 |
C1 |
H7 |
110.704 |
|
C2 |
C1 |
H8 |
111.083 |
|
C2 |
C1 |
H9 |
111.147 |
|
C2 |
C3 |
H12 |
111.594 |
|
C2 |
C3 |
H13 |
111.709 |
|
C3 |
C2 |
H10 |
108.683 |
|
C3 |
C2 |
H11 |
107.233 |
|
O4 |
C3 |
H12 |
108.374 |
|
O4 |
C3 |
H13 |
108.712 |
|
H7 |
C1 |
H8 |
107.705 |
|
H7 |
C1 |
H9 |
108.023 |
|
H8 |
C1 |
H9 |
108.041 |
|
H10 |
C2 |
H11 |
106.812 |
|
H12 |
C3 |
H13 |
108.878 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.