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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
CISD/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3610 |
-0.5557 |
0.1235 |
|
1.3808 |
-0.4991 |
0.1432 |
| C2 |
-0.6287 |
0.6455 |
-0.2760 |
|
0.6051 |
0.6674 |
-0.2766 |
| C3 |
0.7846 |
0.5497 |
0.2721 |
|
-0.8088 |
0.5205 |
0.2582 |
| O4 |
1.4035 |
-0.6265 |
-0.1698 |
|
-1.3753 |
-0.6843 |
-0.1771 |
| H5 |
-1.6670 |
-0.4813 |
1.0791 |
|
1.6736 |
-0.4024 |
1.1009 |
| H6 |
-2.1780 |
-0.6891 |
-0.4451 |
|
2.2085 |
-0.6053 |
-0.4158 |
| H7 |
-1.1009 |
1.5785 |
0.0474 |
|
1.0360 |
1.6220 |
0.0413 |
| H8 |
-0.5737 |
0.6565 |
-1.3631 |
|
0.5611 |
0.6648 |
-1.3643 |
| H9 |
1.3873 |
1.3876 |
-0.0712 |
|
-1.4412 |
1.3297 |
-0.1002 |
| H10 |
0.7550 |
0.5880 |
1.3678 |
|
-0.7923 |
0.5713 |
1.3537 |
| H11 |
0.7409 |
-1.3094 |
-0.0978 |
|
-0.6866 |
-1.3392 |
-0.0910 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4624 |
2.4181 |
2.7809 |
1.0061 |
1.0043 |
2.1514 |
2.0735 |
3.3716 |
2.7081 |
2.2438 |
| C2 |
1.4624 |
|
1.5189 |
2.3999 |
2.0454 |
2.0518 |
1.0945 |
1.0886 |
2.1580 |
2.1494 |
2.3936 |
| C3 |
2.4181 |
1.5189 |
|
1.4007 |
2.7793 |
3.2902 |
2.1596 |
2.1284 |
1.0878 |
1.0968 |
1.8961 |
| O4 |
2.7809 |
2.3999 |
1.4007 |
| 3.3180 |
3.5926 |
3.3438 |
2.6419 |
2.0166 |
2.0639 |
0.9543 |
| H5 |
1.0061 |
2.0454 |
2.7793 |
3.3180 |
| 1.6210 |
2.3722 |
2.9076 |
3.7610 |
2.6632 |
2.8051 |
| H6 |
1.0043 |
2.0518 |
3.2902 |
3.5926 |
1.6210 |
| 2.5582 |
2.2862 |
4.1429 |
3.6770 |
3.0042 |
| H7 |
2.1514 |
1.0945 |
2.1596 |
3.3438 |
2.3722 |
2.5582 |
| 1.7656 |
2.4983 |
2.4837 |
3.4283 |
| H8 |
2.0735 |
1.0886 |
2.1284 |
2.6419 |
2.9076 |
2.2862 |
1.7656 |
| 2.4595 |
3.0378 |
2.6822 |
| H9 |
3.3716 |
2.1580 |
1.0878 |
2.0166 |
3.7610 |
4.1429 |
2.4983 |
2.4595 |
| 1.7635 |
2.7735 |
| H10 |
2.7081 |
2.1494 |
1.0968 |
2.0639 |
2.6632 |
3.6770 |
2.4837 |
3.0378 |
1.7635 |
| 2.3976 |
| H11 |
2.2438 |
2.3936 |
1.8961 |
0.9543 |
2.8051 |
3.0042 |
3.4283 |
2.6822 |
2.7735 |
2.3976 |
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Maximum atom distance is 4.1429Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.392 |
|
C2 |
C3 |
O4 |
110.506 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.795 |
|
N1 |
C2 |
H8 |
107.844 |
|
C2 |
N1 |
H5 |
110.546 |
|
C2 |
N1 |
H6 |
111.203 |
|
C2 |
C3 |
H9 |
110.680 |
|
C2 |
C3 |
H10 |
109.465 |
|
C3 |
C2 |
H7 |
110.397 |
|
C3 |
C2 |
H8 |
108.300 |
|
C3 |
O4 |
H11 |
105.682 |
|
O4 |
C3 |
H9 |
107.600 |
|
O4 |
C3 |
H10 |
110.880 |
|
H5 |
N1 |
H6 |
107.469 |
|
H7 |
C2 |
H8 |
107.953 |
|
H9 |
C3 |
H10 |
107.659 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.