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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 NH2CH2OH (aminomethanol)
1A
1910171554
InChI=1S/CH5NO/c2-1-3/h3H,1-2H2 INChIKey=XMYQHJDBLRZMLW-UHFFFAOYSA-N
MP3/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2295 |
-0.1589 |
-0.0188 |
|
-1.2254 |
0.1891 |
-0.0064 |
| C2 |
-0.0322 |
0.5396 |
0.0486 |
|
0.0200 |
-0.5351 |
0.0887 |
| O3 |
-1.1966 |
-0.2655 |
-0.1180 |
|
1.1999 |
0.2245 |
-0.1615 |
| H4 |
1.2612 |
-0.7119 |
-0.8721 |
|
-1.2620 |
0.6769 |
-0.8984 |
| H5 |
1.3231 |
-0.8076 |
0.7597 |
|
-1.2860 |
0.8967 |
0.7224 |
| H6 |
-0.0686 |
1.0857 |
0.9991 |
|
0.0637 |
-1.0089 |
1.0769 |
| H7 |
-0.0742 |
1.2625 |
-0.7677 |
|
0.0265 |
-1.3181 |
-0.6712 |
| H8 |
-1.2821 |
-0.8301 |
0.6647 |
|
1.3163 |
0.8440 |
0.5743 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4437 |
2.4305 |
1.0174 |
1.0176 |
2.0665 |
2.0690 |
2.6881 |
| C2 |
1.4437 |
|
1.4254 |
2.0216 |
2.0389 |
1.0968 |
1.0912 |
1.9540 |
| O3 |
2.4305 |
1.4254 |
| 2.6093 |
2.7226 |
2.0847 |
2.0041 |
0.9688 |
| H4 |
1.0174 |
2.0216 |
2.6093 |
| 1.6358 |
2.9157 |
2.3858 |
2.9739 |
| H5 |
1.0176 |
2.0389 |
2.7226 |
1.6358 |
| 2.3619 |
2.9275 |
2.6070 |
| H6 |
2.0665 |
1.0968 |
2.0847 |
2.9157 |
2.3619 |
| 1.7757 |
2.2923 |
| H7 |
2.0690 |
1.0912 |
2.0041 |
2.3858 |
2.9275 |
1.7757 |
| 2.8089 |
| H8 |
2.6881 |
1.9540 |
0.9688 |
2.9739 |
2.6070 |
2.2923 |
2.8089 |
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Maximum atom distance is 2.9739Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
115.795 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
108.082 |
|
N1 |
C2 |
H7 |
108.619 |
|
C2 |
N1 |
H4 |
109.227 |
|
C2 |
N1 |
H5 |
110.674 |
|
C2 |
O3 |
H8 |
107.872 |
|
O3 |
C2 |
H6 |
110.815 |
|
O3 |
C2 |
H7 |
104.788 |
|
H4 |
N1 |
H5 |
106.996 |
|
H6 |
C2 |
H7 |
108.497 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.