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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
BLYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.3205 |
-0.1569 |
-0.0166 |
|
-1.3240 |
-0.1230 |
0.0195 |
| C2 |
-0.0459 |
0.5664 |
0.0537 |
|
0.0611 |
0.5674 |
0.0114 |
| O3 |
-1.2579 |
-0.2784 |
-0.1310 |
|
1.2476 |
-0.3200 |
-0.1338 |
| H4 |
1.2343 |
-0.7599 |
-0.9060 |
|
-1.2711 |
-0.7908 |
-0.8250 |
| H5 |
1.2477 |
-0.9155 |
0.7476 |
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-1.2544 |
-0.8259 |
0.8354 |
| H6 |
-0.0578 |
1.1267 |
1.0285 |
|
0.1068 |
1.1963 |
0.9424 |
| H7 |
-0.0685 |
1.3007 |
-0.7898 |
|
0.0846 |
1.2379 |
-0.8836 |
| H8 |
-1.2605 |
-0.8249 |
0.7616 |
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1.2550 |
-0.8005 |
0.7960 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
O3 |
H4 |
H5 |
H6 |
H7 |
H8 |
| N1 |
|
1.5476 |
2.5837 |
1.0780 |
1.0792 |
2.1540 |
2.1568 |
2.7772 |
| C2 |
1.5476 |
|
1.4888 |
2.0782 |
2.0858 |
1.1244 |
1.1186 |
1.9779 |
| O3 |
2.5837 |
1.4888 |
| 2.6539 |
2.7305 |
2.1815 |
2.0837 |
1.0467 |
| H4 |
1.0780 |
2.0782 |
2.6539 |
| 1.6609 |
2.9952 |
2.4407 |
3.0015 |
| H5 |
1.0792 |
2.0858 |
2.7305 |
1.6609 |
| 2.4400 |
3.0012 |
2.5098 |
| H6 |
2.1540 |
1.1244 |
2.1815 |
2.9952 |
2.4400 |
| 1.8266 |
2.3080 |
| H7 |
2.1568 |
1.1186 |
2.0837 |
2.4407 |
3.0012 |
1.8266 |
| 2.8889 |
| H8 |
2.7772 |
1.9779 |
1.0467 |
3.0015 |
2.5098 |
2.3080 |
2.8889 |
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Maximum atom distance is 3.0015Å
between atoms H4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
O3 |
116.608 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
H6 |
106.357 |
|
N1 |
C2 |
H7 |
106.884 |
|
C2 |
N1 |
H4 |
103.196 |
|
C2 |
N1 |
H5 |
103.697 |
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C2 |
O3 |
H8 |
101.100 |
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O3 |
C2 |
H6 |
112.442 |
|
O3 |
C2 |
H7 |
105.216 |
|
H4 |
N1 |
H5 |
100.703 |
|
H6 |
C2 |
H7 |
109.045 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.