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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 (Diethylhydroxylamine)
1A' CS
1910171554
InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3 INChIKey=FVCOIAYSJZGECG-UHFFFAOYSA-N
MP2/6-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.2400 |
0.0000 |
|
-0.2342 |
0.0524 |
0.0000 |
| O2 |
-1.3623 |
-0.3939 |
0.0000 |
|
0.3844 |
-0.0860 |
-1.3623 |
| H3 |
-1.2153 |
-1.3814 |
0.0000 |
|
1.3481 |
-0.3014 |
-1.2153 |
| C4 |
-0.0107 |
0.3577 |
2.4943 |
|
-0.8934 |
-2.3562 |
-0.0107 |
| C5 |
-0.0107 |
0.3577 |
-2.4943 |
|
0.1952 |
2.5123 |
-0.0107 |
| C6 |
0.6968 |
-0.1876 |
1.2467 |
|
-0.0889 |
-1.2576 |
0.6968 |
| C7 |
0.6968 |
-0.1876 |
-1.2467 |
|
0.4552 |
1.1758 |
0.6968 |
| H8 |
-1.0324 |
-0.0325 |
2.5567 |
|
-0.5262 |
-2.5022 |
-1.0324 |
| H9 |
-1.0324 |
-0.0325 |
-2.5567 |
|
0.5896 |
2.4880 |
-1.0324 |
| H10 |
0.7771 |
-1.2965 |
-1.2903 |
|
1.5468 |
0.9763 |
0.7771 |
| H11 |
0.7771 |
-1.2965 |
1.2903 |
|
0.9837 |
-1.5421 |
0.7771 |
| H12 |
1.7179 |
0.2140 |
-1.1743 |
|
0.0474 |
1.1927 |
1.7179 |
| H13 |
1.7179 |
0.2140 |
1.1743 |
|
-0.4651 |
-1.0993 |
1.7179 |
| H14 |
-0.0613 |
1.4520 |
2.4406 |
|
-1.9495 |
-2.0649 |
-0.0613 |
| H15 |
-0.0613 |
1.4520 |
-2.4406 |
|
-0.8845 |
2.6986 |
-0.0613 |
| H16 |
0.5390 |
0.0688 |
3.4012 |
|
-0.8093 |
-3.3043 |
0.5390 |
| H17 |
0.5390 |
0.0688 |
-3.4012 |
|
0.6750 |
3.3343 |
0.5390 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
H3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| N1 |
|
1.5026 |
2.0263 |
2.4971 |
2.4971 |
1.4909 |
1.4909 |
2.7707 |
2.7707 |
2.1516 |
2.1516 |
2.0811 |
2.0811 |
2.7256 |
2.7256 |
3.4479 |
3.4479 |
| O2 |
1.5026 |
|
0.9983 |
2.9348 |
2.9348 |
2.4159 |
2.4159 |
2.6032 |
2.6032 |
2.6564 |
2.6564 |
3.3520 |
3.3520 |
3.3251 |
3.3251 |
3.9239 |
3.9239 |
| H3 |
2.0263 |
0.9983 |
| 3.2706 |
3.2706 |
2.5759 |
2.5759 |
2.8965 |
2.8965 |
2.3752 |
2.3752 |
3.5395 |
3.5395 |
3.9135 |
3.9135 |
4.0925 |
4.0925 |
| C4 |
2.4971 |
2.9348 |
3.2706 |
| 4.9887 |
1.5344 |
3.8462 |
1.0954 |
5.1681 |
4.2048 |
2.1924 |
4.0581 |
2.1797 |
1.0968 |
5.0550 |
1.0992 |
5.9282 |
| C5 |
2.4971 |
2.9348 |
3.2706 |
4.9887 |
| 3.8462 |
1.5344 |
5.1681 |
1.0954 |
2.1924 |
4.2048 |
2.1797 |
4.0581 |
5.0550 |
1.0968 |
5.9282 |
1.0992 |
| C6 |
1.4909 |
2.4159 |
2.5759 |
1.5344 |
3.8462 |
| 2.4935 |
2.1749 |
4.1810 |
2.7699 |
1.1126 |
2.6581 |
1.0996 |
2.1653 |
4.1060 |
2.1754 |
4.6577 |
| C7 |
1.4909 |
2.4159 |
2.5759 |
3.8462 |
1.5344 |
2.4935 |
| 4.1810 |
2.1749 |
1.1126 |
2.7699 |
1.0996 |
2.6581 |
4.1060 |
2.1653 |
4.6577 |
2.1754 |
| H8 |
2.7707 |
2.6032 |
2.8965 |
1.0954 |
5.1681 |
2.1749 |
4.1810 |
| 5.1135 |
4.4353 |
2.5448 |
4.6417 |
3.0880 |
1.7777 |
5.3028 |
1.7868 |
6.1626 |
| H9 |
2.7707 |
2.6032 |
2.8965 |
5.1681 |
1.0954 |
4.1810 |
2.1749 |
5.1135 |
| 2.5448 |
4.4353 |
3.0880 |
4.6417 |
5.3028 |
1.7777 |
6.1626 |
1.7868 |
| H10 |
2.1516 |
2.6564 |
2.3752 |
4.2048 |
2.1924 |
2.7699 |
1.1126 |
4.4353 |
2.5448 |
| 2.5806 |
1.7833 |
3.0399 |
4.7091 |
3.0952 |
4.8919 |
2.5252 |
| H11 |
2.1516 |
2.6564 |
2.3752 |
2.1924 |
4.2048 |
1.1126 |
2.7699 |
2.5448 |
4.4353 |
2.5806 |
| 3.0399 |
1.7833 |
3.0952 |
4.7091 |
2.5252 |
4.8919 |
| H12 |
2.0811 |
3.3520 |
3.5395 |
4.0581 |
2.1797 |
2.6581 |
1.0996 |
4.6417 |
3.0880 |
1.7833 |
3.0399 |
| 2.3487 |
4.2149 |
2.5103 |
4.7272 |
2.5239 |
| H13 |
2.0811 |
3.3520 |
3.5395 |
2.1797 |
4.0581 |
1.0996 |
2.6581 |
3.0880 |
4.6417 |
3.0399 |
1.7833 |
2.3487 |
| 2.5103 |
4.2149 |
2.5239 |
4.7272 |
| H14 |
2.7256 |
3.3251 |
3.9135 |
1.0968 |
5.0550 |
2.1653 |
4.1060 |
1.7777 |
5.3028 |
4.7091 |
3.0952 |
4.2149 |
2.5103 |
| 4.8811 |
1.7879 |
6.0332 |
| H15 |
2.7256 |
3.3251 |
3.9135 |
5.0550 |
1.0968 |
4.1060 |
2.1653 |
5.3028 |
1.7777 |
3.0952 |
4.7091 |
2.5103 |
4.2149 |
4.8811 |
| 6.0332 |
1.7879 |
| H16 |
3.4479 |
3.9239 |
4.0925 |
1.0992 |
5.9282 |
2.1754 |
4.6577 |
1.7868 |
6.1626 |
4.8919 |
2.5252 |
4.7272 |
2.5239 |
1.7879 |
6.0332 |
| 6.8025 |
| H17 |
3.4479 |
3.9239 |
4.0925 |
5.9282 |
1.0992 |
4.6577 |
2.1754 |
6.1626 |
1.7868 |
2.5252 |
4.8919 |
2.5239 |
4.7272 |
6.0332 |
1.7879 |
6.8025 |
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Maximum atom distance is 6.8025Å
between atoms H16 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C6 |
C4 |
111.250 |
|
N1 |
C7 |
C5 |
111.250 |
|
O2 |
N1 |
C6 |
107.621 |
|
O2 |
N1 |
C7 |
107.621 |
|
C6 |
N1 |
C7 |
113.488 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H3 |
106.489 |
|
N1 |
C6 |
H11 |
110.629 |
|
N1 |
C6 |
H13 |
105.911 |
|
N1 |
C7 |
H10 |
110.629 |
|
N1 |
C7 |
H12 |
105.911 |
|
C4 |
C6 |
H11 |
110.834 |
|
C4 |
C6 |
H13 |
110.603 |
|
C5 |
C7 |
H10 |
110.834 |
|
C5 |
C7 |
H12 |
110.603 |
|
C6 |
C4 |
H8 |
110.475 |
|
C6 |
C4 |
H14 |
109.634 |
|
C6 |
C4 |
H16 |
110.293 |
|
C7 |
C5 |
H9 |
110.475 |
|
C7 |
C5 |
H15 |
109.634 |
|
C7 |
C5 |
H17 |
110.293 |
|
H8 |
C4 |
H14 |
108.370 |
|
H8 |
C4 |
H16 |
109.016 |
|
H9 |
C5 |
H15 |
108.370 |
|
H9 |
C5 |
H17 |
109.016 |
|
H10 |
C7 |
H12 |
107.436 |
|
H11 |
C6 |
H13 |
107.436 |
|
H14 |
C4 |
H16 |
109.012 |
|
H15 |
C5 |
H17 |
109.012 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.