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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
mPW1PW91/aug-cc-pVDZ
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
1.2239 |
-0.1587 |
-0.0198 |
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1.2185 |
-0.1938 |
-0.0314 |
C2 |
-0.0300 |
0.5328 |
0.0481 |
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-0.0148 |
0.5355 |
0.0127 |
O3 |
-1.2010 |
-0.2627 |
-0.1157 |
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-1.2096 |
-0.2361 |
-0.0759 |
H4 |
1.2967 |
-0.7044 |
-0.8721 |
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1.2597 |
-0.7969 |
-0.8463 |
H5 |
1.3629 |
-0.7833 |
0.7674 |
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1.3566 |
-0.7682 |
0.7933 |
H6 |
-0.0684 |
1.0808 |
1.0012 |
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-0.0194 |
1.1466 |
0.9275 |
H7 |
-0.0771 |
1.2598 |
-0.7701 |
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-0.0589 |
1.2073 |
-0.8514 |
H8 |
-1.2933 |
-0.8378 |
0.6494 |
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-1.3019 |
-0.7561 |
0.7277 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
N1 |
|
1.4335 |
2.4290 |
1.0146 |
1.0144 |
2.0612 |
2.0658 |
2.6917 |
C2 |
1.4335 |
|
1.4250 |
2.0341 |
2.0469 |
1.1001 |
1.0955 |
1.9586 |
O3 |
2.4290 |
1.4250 |
| 2.6468 |
2.7612 |
2.0821 |
2.0023 |
0.9617 |
H4 |
1.0146 |
2.0341 |
2.6468 |
| 1.6427 |
2.9257 |
2.3991 |
3.0068 |
H5 |
1.0144 |
2.0469 |
2.7612 |
1.6427 |
| 2.3618 |
2.9345 |
2.6594 |
H6 |
2.0612 |
1.1001 |
2.0821 |
2.9257 |
2.3618 |
| 1.7804 |
2.3033 |
H7 |
2.0658 |
1.0955 |
2.0023 |
2.3991 |
2.9345 |
1.7804 |
| 2.8096 |
H8 |
2.6917 |
1.9586 |
0.9617 |
3.0068 |
2.6594 |
2.3033 |
2.8096 |
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Maximum atom distance is 3.0068Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
O3 |
116.361 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H6 |
108.165 |
|
N1 |
C2 |
H7 |
108.804 |
C2 |
N1 |
H4 |
111.222 |
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C2 |
N1 |
H5 |
112.344 |
C2 |
O3 |
H8 |
108.739 |
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O3 |
C2 |
H6 |
110.428 |
O3 |
C2 |
H7 |
104.434 |
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H4 |
N1 |
H5 |
108.107 |
H6 |
C2 |
H7 |
108.363 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.