return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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
Maximum atom distance is 6.7780Å between atoms H16 and H17.
picture of Diethylhydroxylamine
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
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

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.