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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5501 |
0.0000 |
|
0.5390 |
-0.1099 |
0.0000 |
| O2 |
1.1729 |
0.8344 |
0.0000 |
|
1.0518 |
0.9826 |
0.0000 |
| O3 |
-0.9779 |
1.4800 |
0.0000 |
|
1.2548 |
-1.2538 |
0.0000 |
| C4 |
-0.5669 |
-0.8553 |
0.0000 |
|
-0.9513 |
-0.3847 |
0.0000 |
| N5 |
0.4023 |
-1.9225 |
0.0000 |
|
-1.8034 |
0.7781 |
0.0000 |
| H6 |
-0.5433 |
2.3443 |
0.0000 |
|
2.1886 |
-1.0005 |
0.0000 |
| H7 |
-1.2270 |
-0.9442 |
0.8741 |
|
-1.1702 |
-1.0137 |
0.8741 |
| H8 |
-1.2270 |
-0.9442 |
-0.8741 |
|
-1.1702 |
-1.0137 |
-0.8741 |
| H9 |
1.0113 |
-1.8408 |
0.8083 |
|
-1.6018 |
1.3586 |
0.8083 |
| H10 |
1.0113 |
-1.8408 |
-0.8083 |
|
-1.6018 |
1.3586 |
-0.8083 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2069 |
1.3495 |
1.5154 |
2.5051 |
1.8747 |
2.1219 |
2.1219 |
2.7189 |
2.7189 |
| O2 |
1.2069 |
| 2.2456 |
2.4253 |
2.8626 |
2.2858 |
3.1124 |
3.1124 |
2.7993 |
2.7993 |
| O3 |
1.3495 |
2.2456 |
| 2.3712 |
3.6717 |
0.9675 |
2.5890 |
2.5890 |
3.9545 |
3.9545 |
| C4 |
1.5154 |
2.4253 |
2.3712 |
|
1.4416 |
3.1998 |
1.0989 |
1.0989 |
2.0286 |
2.0286 |
| N5 |
2.5051 |
2.8626 |
3.6717 |
1.4416 |
| 4.3703 |
2.0918 |
2.0918 |
1.0153 |
1.0153 |
| H6 |
1.8747 |
2.2858 |
0.9675 |
3.1998 |
4.3703 |
| 3.4708 |
3.4708 |
4.5371 |
4.5371 |
| H7 |
2.1219 |
3.1124 |
2.5890 |
1.0989 |
2.0918 |
3.4708 |
| 1.7482 |
2.4121 |
2.9401 |
| H8 |
2.1219 |
3.1124 |
2.5890 |
1.0989 |
2.0918 |
3.4708 |
1.7482 |
| 2.9401 |
2.4121 |
| H9 |
2.7189 |
2.7993 |
3.9545 |
2.0286 |
1.0153 |
4.5371 |
2.4121 |
2.9401 |
| 1.6166 |
| H10 |
2.7189 |
2.7993 |
3.9545 |
2.0286 |
1.0153 |
4.5371 |
2.9401 |
2.4121 |
1.6166 |
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Maximum atom distance is 4.5371Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.786 |
|
O2 |
C1 |
O3 |
122.815 |
|
O2 |
C1 |
C4 |
125.595 |
|
O3 |
C1 |
C4 |
111.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
106.861 |
|
C1 |
C4 |
H7 |
107.439 |
|
C1 |
C4 |
H8 |
107.439 |
|
C4 |
N5 |
H9 |
110.104 |
|
C4 |
N5 |
H10 |
110.104 |
|
N5 |
C4 |
H7 |
110.118 |
|
N5 |
C4 |
H8 |
110.118 |
|
H7 |
C4 |
H8 |
105.389 |
|
H9 |
N5 |
H10 |
105.517 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.