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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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Geometry for HOCH2CH2NH2 (monoethanolamine)
1910171554
HSEh1PBE/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.2965 |
-0.5496 |
0.1237 |
|
1.3129 |
-0.5040 |
0.1430 |
| C2 |
-0.6213 |
0.7177 |
-0.2450 |
|
0.5993 |
0.7353 |
-0.2478 |
| C3 |
0.8332 |
0.5763 |
0.2402 |
|
-0.8545 |
0.5507 |
0.2250 |
| O4 |
1.3023 |
-0.7209 |
-0.1623 |
|
-1.2756 |
-0.7663 |
-0.1661 |
| H5 |
-1.5794 |
-0.5728 |
1.1052 |
|
1.5864 |
-0.5060 |
1.1275 |
| H6 |
-2.0808 |
-0.7866 |
-0.4824 |
|
2.1108 |
-0.7217 |
-0.4524 |
| H7 |
-1.0970 |
1.6243 |
0.1552 |
|
1.0401 |
1.6621 |
0.1460 |
| H8 |
-0.6163 |
0.7718 |
-1.3379 |
|
0.6036 |
0.7761 |
-1.3412 |
| H9 |
1.4634 |
1.3479 |
-0.2125 |
|
-1.5057 |
1.2951 |
-0.2433 |
| H10 |
0.8548 |
0.7163 |
1.3361 |
|
-0.8919 |
0.7029 |
1.3189 |
| H11 |
0.4407 |
-1.2507 |
-0.1023 |
|
-0.3974 |
-1.2660 |
-0.0912 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4825 |
2.4118 |
2.6201 |
1.0217 |
1.0191 |
2.1832 |
2.0844 |
3.3661 |
2.7750 |
1.8870 |
| C2 |
1.4825 |
|
1.5398 |
2.4035 |
2.0991 |
2.1094 |
1.0993 |
1.0942 |
2.1781 |
2.1631 |
2.2412 |
| C3 |
2.4118 |
1.5398 |
|
1.4369 |
2.8087 |
3.2971 |
2.1980 |
2.1516 |
1.0943 |
1.1051 |
1.8998 |
| O4 |
2.6201 |
2.4035 |
1.4369 |
| 3.1516 |
3.3989 |
3.3700 |
2.7002 |
2.0756 |
2.1239 |
1.0132 |
| H5 |
1.0217 |
2.0991 |
2.8087 |
3.1516 |
| 1.6786 |
2.4418 |
2.9502 |
3.8320 |
2.7641 |
2.4492 |
| H6 |
1.0191 |
2.1094 |
3.2971 |
3.3989 |
1.6786 |
| 2.6808 |
2.3032 |
4.1461 |
3.7661 |
2.5919 |
| H7 |
2.1832 |
1.0993 |
2.1980 |
3.3700 |
2.4418 |
2.6808 |
| 1.7852 |
2.6014 |
2.4553 |
3.2705 |
| H8 |
2.0844 |
1.0942 |
2.1516 |
2.7002 |
2.9502 |
2.3032 |
1.7852 |
| 2.4338 |
3.0525 |
2.5951 |
| H9 |
3.3661 |
2.1781 |
1.0943 |
2.0756 |
3.8320 |
4.1461 |
2.6014 |
2.4338 |
| 1.7798 |
2.7948 |
| H10 |
2.7750 |
2.1631 |
1.1051 |
2.1239 |
2.7641 |
3.7661 |
2.4553 |
3.0525 |
1.7798 |
| 2.4717 |
| H11 |
1.8870 |
2.2412 |
1.8998 |
1.0132 |
2.4492 |
2.5919 |
3.2705 |
2.5951 |
2.7948 |
2.4717 |
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Maximum atom distance is 4.1461Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
105.863 |
|
C2 |
C3 |
O4 |
107.641 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.667 |
|
N1 |
C2 |
H8 |
107.019 |
|
C2 |
N1 |
H5 |
112.607 |
|
C2 |
N1 |
H6 |
113.667 |
|
C2 |
C3 |
H9 |
110.418 |
|
C2 |
C3 |
H10 |
108.624 |
|
C3 |
C2 |
H7 |
111.701 |
|
C3 |
C2 |
H8 |
108.359 |
|
C3 |
O4 |
H11 |
100.245 |
|
O4 |
C3 |
H9 |
109.429 |
|
O4 |
C3 |
H10 |
112.691 |
|
H5 |
N1 |
H6 |
110.669 |
|
H7 |
C2 |
H8 |
108.959 |
|
H9 |
C3 |
H10 |
108.042 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.