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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
CCSD(T)=FULL/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-1.3727 |
-0.5718 |
0.1224 |
|
1.3876 |
-0.5295 |
0.1426 |
| C2 |
-0.6396 |
0.6495 |
-0.2861 |
|
0.6230 |
0.6645 |
-0.2883 |
| C3 |
0.7802 |
0.5606 |
0.2814 |
|
-0.7991 |
0.5408 |
0.2669 |
| O4 |
1.4346 |
-0.6271 |
-0.1725 |
|
-1.4138 |
-0.6713 |
-0.1780 |
| H5 |
-1.6672 |
-0.4913 |
1.0988 |
|
1.6702 |
-0.4282 |
1.1206 |
| H6 |
-2.2267 |
-0.6811 |
-0.4261 |
|
2.2498 |
-0.6203 |
-0.3964 |
| H7 |
-1.1182 |
1.5945 |
0.0442 |
|
1.0704 |
1.6272 |
0.0344 |
| H8 |
-0.5823 |
0.6561 |
-1.3887 |
|
0.5763 |
0.6557 |
-1.3914 |
| H9 |
1.3879 |
1.4177 |
-0.0556 |
|
-1.4284 |
1.3753 |
-0.0867 |
| H10 |
0.7387 |
0.5839 |
1.3921 |
|
-0.7691 |
0.5791 |
1.3775 |
| H11 |
0.7562 |
-1.3205 |
-0.1131 |
|
-0.7159 |
-1.3436 |
-0.1034 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
O4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| N1 |
|
1.4819 |
2.4377 |
2.8233 |
1.0230 |
1.0208 |
2.1826 |
2.1014 |
3.4075 |
2.7213 |
2.2690 |
| C2 |
1.4819 |
|
1.5316 |
2.4382 |
2.0678 |
2.0758 |
1.1095 |
1.1041 |
2.1803 |
2.1726 |
2.4206 |
| C3 |
2.4377 |
1.5316 |
|
1.4300 |
2.7866 |
3.3292 |
2.1747 |
2.1575 |
1.1034 |
1.1117 |
1.9222 |
| O4 |
2.8233 |
2.4382 |
1.4300 |
| 3.3550 |
3.6704 |
3.3910 |
2.6821 |
2.0487 |
2.0973 |
0.9719 |
| H5 |
1.0230 |
2.0678 |
2.7866 |
3.3550 |
| 1.6353 |
2.4009 |
2.9464 |
3.7830 |
2.6515 |
2.8336 |
| H6 |
1.0208 |
2.0758 |
3.3292 |
3.6704 |
1.6353 |
| 2.5745 |
2.3278 |
4.1961 |
3.7012 |
3.0667 |
| H7 |
2.1826 |
1.1095 |
2.1747 |
3.3910 |
2.4009 |
2.5745 |
| 1.7947 |
2.5143 |
2.5072 |
3.4692 |
| H8 |
2.1014 |
1.1041 |
2.1575 |
2.6821 |
2.9464 |
2.3278 |
1.7947 |
| 2.4978 |
3.0794 |
2.7067 |
| H9 |
3.4075 |
2.1803 |
1.1034 |
2.0487 |
3.7830 |
4.1961 |
2.5143 |
2.4978 |
| 1.7923 |
2.8107 |
| H10 |
2.7213 |
2.1726 |
1.1117 |
2.0973 |
2.6515 |
3.7012 |
2.5072 |
3.0794 |
1.7923 |
| 2.4275 |
| H11 |
2.2690 |
2.4206 |
1.9222 |
0.9719 |
2.8336 |
3.0667 |
3.4692 |
2.7067 |
2.8107 |
2.4275 |
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Maximum atom distance is 4.1961Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
107.974 |
|
C2 |
C3 |
O4 |
110.784 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H7 |
113.983 |
|
N1 |
C2 |
H8 |
107.809 |
|
C2 |
N1 |
H5 |
109.919 |
|
C2 |
N1 |
H6 |
110.728 |
|
C2 |
C3 |
H9 |
110.627 |
|
C2 |
C3 |
H10 |
109.531 |
|
C3 |
C2 |
H7 |
109.819 |
|
C3 |
C2 |
H8 |
108.801 |
|
C3 |
O4 |
H11 |
104.701 |
|
O4 |
C3 |
H9 |
107.231 |
|
O4 |
C3 |
H10 |
110.589 |
|
H5 |
N1 |
H6 |
106.281 |
|
H7 |
C2 |
H8 |
108.335 |
|
H9 |
C3 |
H10 |
108.022 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.