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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
B97D3/6-311G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2363 |
-0.1597 |
-0.0232 |
|
1.2309 |
-0.1951 |
-0.0337 |
| C2 |
-0.0281 |
0.5381 |
0.0471 |
|
-0.0129 |
0.5406 |
0.0123 |
| O3 |
-1.2144 |
-0.2628 |
-0.1132 |
|
-1.2228 |
-0.2358 |
-0.0751 |
| H4 |
1.2747 |
-0.7270 |
-0.8681 |
|
1.2384 |
-0.8168 |
-0.8403 |
| H5 |
1.3544 |
-0.7874 |
0.7699 |
|
1.3472 |
-0.7731 |
0.7965 |
| H6 |
-0.0551 |
1.0895 |
1.0007 |
|
-0.0073 |
1.1532 |
0.9282 |
| H7 |
-0.0773 |
1.2607 |
-0.7745 |
|
-0.0583 |
1.2095 |
-0.8538 |
| H8 |
-1.2671 |
-0.8445 |
0.6568 |
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-1.2766 |
-0.7646 |
0.7320 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.4458 |
2.4544 |
1.0184 |
1.0183 |
2.0679 |
2.0754 |
2.6829 |
| C2 |
1.4458 |
|
1.4403 |
2.0335 |
2.0471 |
1.1018 |
1.0952 |
1.9541 |
| O3 |
2.4544 |
1.4403 |
| 2.6421 |
2.7665 |
2.1008 |
2.0128 |
0.9664 |
| H4 |
1.0184 |
2.0335 |
2.6421 |
| 1.6410 |
2.9257 |
2.4057 |
2.9665 |
| H5 |
1.0183 |
2.0471 |
2.7665 |
1.6410 |
| 2.3585 |
2.9376 |
2.6246 |
| H6 |
2.0679 |
1.1018 |
2.1008 |
2.9257 |
2.3585 |
| 1.7835 |
2.3081 |
| H7 |
2.0754 |
1.0952 |
2.0128 |
2.4057 |
2.9376 |
1.7835 |
| 2.8100 |
| H8 |
2.6829 |
1.9541 |
0.9664 |
2.9665 |
2.6246 |
2.3081 |
2.8100 |
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Maximum atom distance is 2.9665Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
116.516 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
107.758 |
|
N1 |
C2 |
H7 |
108.741 |
|
C2 |
N1 |
H4 |
110.009 |
|
C2 |
N1 |
H5 |
111.169 |
|
C2 |
O3 |
H8 |
106.919 |
|
O3 |
C2 |
H6 |
110.756 |
|
O3 |
C2 |
H7 |
104.263 |
|
H4 |
N1 |
H5 |
107.358 |
|
H6 |
C2 |
H7 |
108.540 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.