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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
B3LYPultrafine/cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3670 |
-0.5614 |
0.1203 |
|
-1.3516 |
-0.5991 |
0.1124 |
| C2 |
-0.6351 |
0.6514 |
-0.2705 |
|
-0.6507 |
0.6307 |
-0.2820 |
| C3 |
0.7882 |
0.5570 |
0.2662 |
|
0.7695 |
0.5814 |
0.2687 |
| O4 |
1.4161 |
-0.6347 |
-0.1659 |
|
1.4351 |
-0.5955 |
-0.1473 |
| H5 |
-1.6720 |
-0.5062 |
1.0848 |
|
-1.6672 |
-0.5446 |
1.0735 |
| H6 |
-2.1932 |
-0.6945 |
-0.4470 |
|
-2.1682 |
-0.7604 |
-0.4614 |
| H7 |
-1.1011 |
1.5845 |
0.0708 |
|
-1.1463 |
1.5530 |
0.0470 |
| H8 |
-0.5969 |
0.6788 |
-1.3606 |
|
-0.6029 |
0.6502 |
-1.3718 |
| H9 |
1.3859 |
1.3955 |
-0.0941 |
|
1.3465 |
1.4336 |
-0.0932 |
| H10 |
0.7693 |
0.6136 |
1.3650 |
|
0.7385 |
0.6465 |
1.3668 |
| H11 |
0.7293 |
-1.3142 |
-0.1077 |
|
0.7673 |
-1.2937 |
-0.0896 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4694 |
2.4324 |
2.7988 |
1.0131 |
1.0111 |
2.1628 |
2.0794 |
3.3843 |
2.7374 |
2.2390 |
| C2 |
1.4694 |
|
1.5240 |
2.4233 |
2.0620 |
2.0665 |
1.0975 |
1.0911 |
2.1608 |
2.1560 |
2.3982 |
| C3 |
2.4324 |
1.5240 |
|
1.4146 |
2.8023 |
3.3111 |
2.1595 |
2.1400 |
1.0910 |
1.1005 |
1.9090 |
| O4 |
2.7988 |
2.4233 |
1.4146 |
| 3.3343 |
3.6208 |
3.3641 |
2.6842 |
2.0317 |
2.0786 |
0.9679 |
| H5 |
1.0131 |
2.0620 |
2.8023 |
3.3343 |
| 1.6291 |
2.3927 |
2.9223 |
3.7891 |
2.7004 |
2.8002 |
| H6 |
1.0111 |
2.0665 |
3.3111 |
3.6208 |
1.6291 |
| 2.5797 |
2.2954 |
4.1597 |
3.7110 |
3.0067 |
| H7 |
2.1628 |
1.0975 |
2.1595 |
3.3641 |
2.3927 |
2.5797 |
| 1.7673 |
2.4997 |
2.4731 |
3.4328 |
| H8 |
2.0794 |
1.0911 |
2.1400 |
2.6842 |
2.9223 |
2.2954 |
1.7673 |
| 2.4595 |
3.0495 |
2.7019 |
| H9 |
3.3843 |
2.1608 |
1.0910 |
2.0317 |
3.7891 |
4.1597 |
2.4997 |
2.4595 |
| 1.7666 |
2.7881 |
| H10 |
2.7374 |
2.1560 |
1.1005 |
2.0786 |
2.7004 |
3.7110 |
2.4731 |
3.0495 |
1.7666 |
| 2.4262 |
| H11 |
2.2390 |
2.3982 |
1.9090 |
0.9679 |
2.8002 |
3.0067 |
3.4328 |
2.7019 |
2.7881 |
2.4262 |
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Maximum atom distance is 4.1597Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
108.688 |
|
C2 |
C3 |
O4 |
111.049 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
114.046 |
|
N1 |
C2 |
H8 |
107.690 |
|
C2 |
N1 |
H5 |
110.990 |
|
C2 |
N1 |
H6 |
111.500 |
|
C2 |
C3 |
H9 |
110.349 |
|
C2 |
C3 |
H10 |
109.415 |
|
C3 |
C2 |
H7 |
109.863 |
|
C3 |
C2 |
H8 |
108.706 |
|
C3 |
O4 |
H11 |
104.949 |
|
O4 |
C3 |
H9 |
107.661 |
|
O4 |
C3 |
H10 |
110.853 |
|
H5 |
N1 |
H6 |
107.184 |
|
H7 |
C2 |
H8 |
107.709 |
|
H9 |
C3 |
H10 |
107.437 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.