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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
HSEh1PBE/3-21G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-0.2198 |
-0.1301 |
0.0000 |
|
-0.0858 |
-0.0978 |
-0.2198 |
| O2 |
0.9754 |
-0.9386 |
0.0000 |
|
-0.6191 |
-0.7055 |
0.9754 |
| H3 |
1.8009 |
-0.3593 |
0.0000 |
|
-0.2370 |
-0.2700 |
1.8009 |
| C4 |
-0.2360 |
-0.1988 |
2.4764 |
|
1.7301 |
-1.7829 |
-0.2360 |
| C5 |
-0.2360 |
-0.1988 |
-2.4764 |
|
-1.9924 |
1.4841 |
-0.2360 |
| C6 |
-0.2360 |
0.6947 |
1.2329 |
|
1.3848 |
-0.2911 |
-0.2360 |
| C7 |
-0.2360 |
0.6947 |
-1.2329 |
|
-0.4684 |
1.3353 |
-0.2360 |
| H8 |
0.6567 |
-0.8271 |
2.4670 |
|
1.3086 |
-2.2489 |
0.6567 |
| H9 |
0.6567 |
-0.8271 |
-2.4670 |
|
-2.3998 |
1.0056 |
0.6567 |
| H10 |
0.6468 |
1.3630 |
-1.2464 |
|
-0.0377 |
1.8465 |
0.6468 |
| H11 |
0.6468 |
1.3630 |
1.2464 |
|
1.8358 |
0.2023 |
0.6468 |
| H12 |
-1.1380 |
1.3154 |
-1.2159 |
|
-0.0462 |
1.7907 |
-1.1380 |
| H13 |
-1.1380 |
1.3154 |
1.2159 |
|
1.7815 |
0.1866 |
-1.1380 |
| H14 |
-1.1185 |
-0.8431 |
2.4569 |
|
1.2904 |
-2.2543 |
-1.1185 |
| H15 |
-1.1185 |
-0.8431 |
-2.4569 |
|
-2.4027 |
0.9869 |
-1.1185 |
| H16 |
-0.2476 |
0.4061 |
3.3890 |
|
2.8151 |
-1.9302 |
-0.2476 |
| H17 |
-0.2476 |
0.4061 |
-3.3890 |
|
-2.2793 |
2.5407 |
-0.2476 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
H3 |
C4 |
C5 |
C6 |
C7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| N1 |
|
1.4429 |
2.0337 |
2.4774 |
2.4774 |
1.4834 |
1.4834 |
2.7093 |
2.7093 |
2.1292 |
2.1292 |
2.1002 |
2.1002 |
2.7115 |
2.7115 |
3.4313 |
3.4313 |
| O2 |
1.4429 |
|
1.0085 |
2.8544 |
2.8544 |
2.3780 |
2.3780 |
2.4900 |
2.4900 |
2.6379 |
2.6379 |
3.3205 |
3.3205 |
3.2295 |
3.2295 |
3.8457 |
3.8457 |
| H3 |
2.0337 |
1.0085 |
| 3.2105 |
3.2105 |
2.6038 |
2.6038 |
2.7594 |
2.7594 |
2.4190 |
2.4190 |
3.5945 |
3.5945 |
3.8462 |
3.8462 |
4.0333 |
4.0333 |
| C4 |
2.4774 |
2.8544 |
3.2105 |
| 4.9528 |
1.5312 |
3.8154 |
1.0917 |
5.0625 |
4.1325 |
2.1752 |
4.0914 |
2.1669 |
1.0928 |
5.0528 |
1.0949 |
5.8965 |
| C5 |
2.4774 |
2.8544 |
3.2105 |
4.9528 |
| 3.8154 |
1.5312 |
5.0625 |
1.0917 |
2.1752 |
4.1325 |
2.1669 |
4.0914 |
5.0528 |
1.0928 |
5.8965 |
1.0949 |
| C6 |
1.4834 |
2.3780 |
2.6038 |
1.5312 |
3.8154 |
| 2.4658 |
2.1531 |
4.0990 |
2.7153 |
1.1073 |
2.6824 |
1.0951 |
2.1544 |
4.0936 |
2.1754 |
4.6309 |
| C7 |
1.4834 |
2.3780 |
2.6038 |
3.8154 |
1.5312 |
2.4658 |
| 4.0990 |
2.1531 |
1.1073 |
2.7153 |
1.0951 |
2.6824 |
4.0936 |
2.1544 |
4.6309 |
2.1754 |
| H8 |
2.7093 |
2.4900 |
2.7594 |
1.0917 |
5.0625 |
2.1531 |
4.0990 |
| 4.9340 |
4.3111 |
2.5073 |
4.6233 |
3.0622 |
1.7753 |
5.2341 |
1.7857 |
6.0524 |
| H9 |
2.7093 |
2.4900 |
2.7594 |
5.0625 |
1.0917 |
4.0990 |
2.1531 |
4.9340 |
| 2.5073 |
4.3111 |
3.0622 |
4.6233 |
5.2341 |
1.7753 |
6.0524 |
1.7857 |
| H10 |
2.1292 |
2.6379 |
2.4190 |
4.1325 |
2.1752 |
2.7153 |
1.1073 |
4.3111 |
2.5073 |
| 2.4927 |
1.7857 |
3.0415 |
4.6580 |
3.0738 |
4.8169 |
2.5113 |
| H11 |
2.1292 |
2.6379 |
2.4190 |
2.1752 |
4.1325 |
1.1073 |
2.7153 |
2.5073 |
4.3111 |
2.4927 |
| 3.0415 |
1.7857 |
3.0738 |
4.6580 |
2.5113 |
4.8169 |
| H12 |
2.1002 |
3.3205 |
3.5945 |
4.0914 |
2.1669 |
2.6824 |
1.0951 |
4.6233 |
3.0622 |
1.7857 |
3.0415 |
| 2.4318 |
4.2601 |
2.4899 |
4.7775 |
2.5184 |
| H13 |
2.1002 |
3.3205 |
3.5945 |
2.1669 |
4.0914 |
1.0951 |
2.6824 |
3.0622 |
4.6233 |
3.0415 |
1.7857 |
2.4318 |
| 2.4899 |
4.2601 |
2.5184 |
4.7775 |
| H14 |
2.7115 |
3.2295 |
3.8462 |
1.0928 |
5.0528 |
2.1544 |
4.0936 |
1.7753 |
5.2341 |
4.6580 |
3.0738 |
4.2601 |
2.4899 |
| 4.9137 |
1.7855 |
6.0409 |
| H15 |
2.7115 |
3.2295 |
3.8462 |
5.0528 |
1.0928 |
4.0936 |
2.1544 |
5.2341 |
1.7753 |
3.0738 |
4.6580 |
2.4899 |
4.2601 |
4.9137 |
| 6.0409 |
1.7855 |
| H16 |
3.4313 |
3.8457 |
4.0333 |
1.0949 |
5.8965 |
2.1754 |
4.6309 |
1.7857 |
6.0524 |
4.8169 |
2.5113 |
4.7775 |
2.5184 |
1.7855 |
6.0409 |
| 6.7780 |
| H17 |
3.4313 |
3.8457 |
4.0333 |
5.8965 |
1.0949 |
4.6309 |
2.1754 |
6.0524 |
1.7857 |
2.5113 |
4.8169 |
2.5184 |
4.7775 |
6.0409 |
1.7855 |
6.7780 |
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Maximum atom distance is 6.7780Å
between atoms H16 and H17.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C6 |
C4 |
110.521 |
|
N1 |
C7 |
C5 |
110.521 |
|
O2 |
N1 |
C6 |
108.698 |
|
O2 |
N1 |
C7 |
108.698 |
|
C6 |
N1 |
C7 |
112.428 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H3 |
110.862 |
|
N1 |
C6 |
H11 |
109.691 |
|
N1 |
C6 |
H13 |
108.136 |
|
N1 |
C7 |
H10 |
109.691 |
|
N1 |
C7 |
H12 |
108.136 |
|
C4 |
C6 |
H11 |
110.016 |
|
C4 |
C6 |
H13 |
110.082 |
|
C5 |
C7 |
H10 |
110.016 |
|
C5 |
C7 |
H12 |
110.082 |
|
C6 |
C4 |
H8 |
109.198 |
|
C6 |
C4 |
H14 |
109.238 |
|
C6 |
C4 |
H16 |
110.763 |
|
C7 |
C5 |
H9 |
109.198 |
|
C7 |
C5 |
H15 |
109.238 |
|
C7 |
C5 |
H17 |
110.763 |
|
H8 |
C4 |
H14 |
108.715 |
|
H8 |
C4 |
H16 |
109.499 |
|
H9 |
C5 |
H15 |
108.715 |
|
H9 |
C5 |
H17 |
109.499 |
|
H10 |
C7 |
H12 |
108.345 |
|
H11 |
C6 |
H13 |
108.345 |
|
H14 |
C4 |
H16 |
109.396 |
|
H15 |
C5 |
H17 |
109.396 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.