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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for H2NCH2COOH (Glycine)
1A' CS
1910171554
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N
QCISD/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5525 |
0.0000 |
|
0.5425 |
-0.1042 |
0.0000 |
| O2 |
1.1731 |
0.8313 |
0.0000 |
|
1.0377 |
0.9952 |
0.0000 |
| O3 |
-0.9793 |
1.4825 |
0.0000 |
|
1.2710 |
-1.2414 |
0.0000 |
| C4 |
-0.5743 |
-0.8573 |
0.0000 |
|
-0.9503 |
-0.4022 |
0.0000 |
| N5 |
0.4106 |
-1.9251 |
0.0000 |
|
-1.8131 |
0.7665 |
0.0000 |
| H6 |
-0.5489 |
2.3466 |
0.0000 |
|
2.2009 |
-0.9818 |
0.0000 |
| H7 |
-1.2282 |
-0.9533 |
0.8755 |
|
-1.1679 |
-1.0263 |
0.8755 |
| H8 |
-1.2282 |
-0.9533 |
-0.8755 |
|
-1.1679 |
-1.0263 |
-0.8755 |
| H9 |
1.0133 |
-1.8226 |
0.8095 |
|
-1.5987 |
1.3390 |
0.8095 |
| H10 |
1.0133 |
-1.8226 |
-0.8095 |
|
-1.5987 |
1.3390 |
-0.8095 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2058 |
1.3505 |
1.5223 |
2.5114 |
1.8762 |
2.1313 |
2.1313 |
2.7061 |
2.7061 |
| O2 |
1.2058 |
| 2.2487 |
2.4300 |
2.8600 |
2.2938 |
3.1173 |
3.1173 |
2.7792 |
2.7792 |
| O3 |
1.3505 |
2.2487 |
| 2.3746 |
3.6802 |
0.9654 |
2.6002 |
2.6002 |
3.9433 |
3.9433 |
| C4 |
1.5223 |
2.4300 |
2.3746 |
|
1.4527 |
3.2040 |
1.0969 |
1.0969 |
2.0267 |
2.0267 |
| N5 |
2.5114 |
2.8600 |
3.6802 |
1.4527 |
| 4.3782 |
2.0968 |
2.0968 |
1.0144 |
1.0144 |
| H6 |
1.8762 |
2.2938 |
0.9654 |
3.2040 |
4.3782 |
| 3.4810 |
3.4810 |
4.5253 |
4.5253 |
| H7 |
2.1313 |
3.1173 |
2.6002 |
1.0969 |
2.0968 |
3.4810 |
| 1.7509 |
2.4051 |
2.9359 |
| H8 |
2.1313 |
3.1173 |
2.6002 |
1.0969 |
2.0968 |
3.4810 |
1.7509 |
| 2.9359 |
2.4051 |
| H9 |
2.7061 |
2.7792 |
3.9433 |
2.0267 |
1.0144 |
4.5253 |
2.4051 |
2.9359 |
| 1.6190 |
| H10 |
2.7061 |
2.7792 |
3.9433 |
2.0267 |
1.0144 |
4.5253 |
2.9359 |
2.4051 |
1.6190 |
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Maximum atom distance is 4.5253Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.148 |
|
O2 |
C1 |
O3 |
123.109 |
|
O2 |
C1 |
C4 |
125.536 |
|
O3 |
C1 |
C4 |
111.355 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
107.044 |
|
C1 |
C4 |
H7 |
107.814 |
|
C1 |
C4 |
H8 |
107.814 |
|
C4 |
N5 |
H9 |
109.181 |
|
C4 |
N5 |
H10 |
109.181 |
|
N5 |
C4 |
H7 |
109.867 |
|
N5 |
C4 |
H8 |
109.867 |
|
H7 |
C4 |
H8 |
105.902 |
|
H9 |
N5 |
H10 |
105.876 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.