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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
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5612 |
0.0000 |
|
0.5507 |
-0.1078 |
0.0000 |
| O2 |
1.2017 |
0.8936 |
0.0000 |
|
1.1078 |
1.0077 |
0.0000 |
| O3 |
-1.0336 |
1.5060 |
0.0000 |
|
1.2795 |
-1.3036 |
0.0000 |
| C4 |
-0.5576 |
-0.8772 |
0.0000 |
|
-0.9679 |
-0.3787 |
0.0000 |
| N5 |
0.4522 |
-1.9345 |
0.0000 |
|
-1.8116 |
0.8154 |
0.0000 |
| H6 |
-0.6686 |
2.4206 |
0.0000 |
|
2.2471 |
-1.1210 |
0.0000 |
| H7 |
-1.2113 |
-0.9766 |
0.8758 |
|
-1.1911 |
-1.0012 |
0.8758 |
| H8 |
-1.2113 |
-0.9766 |
-0.8758 |
|
-1.1911 |
-1.0012 |
-0.8758 |
| H9 |
1.0260 |
-1.9644 |
0.8384 |
|
-1.7308 |
1.3842 |
0.8384 |
| H10 |
1.0260 |
-1.9644 |
-0.8384 |
|
-1.7308 |
1.3842 |
-0.8384 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2468 |
1.4004 |
1.5426 |
2.5363 |
1.9760 |
2.1445 |
2.1445 |
2.8521 |
2.8521 |
| O2 |
1.2468 |
| 2.3177 |
2.4961 |
2.9258 |
2.4144 |
3.1760 |
3.1760 |
2.9837 |
2.9837 |
| O3 |
1.4004 |
2.3177 |
| 2.4303 |
3.7477 |
0.9847 |
2.6386 |
2.6386 |
4.1218 |
4.1218 |
| C4 |
1.5426 |
2.4961 |
2.4303 |
|
1.4621 |
3.2996 |
1.0974 |
1.0974 |
2.0959 |
2.0959 |
| N5 |
2.5363 |
2.9258 |
3.7477 |
1.4621 |
| 4.4970 |
2.1100 |
2.1100 |
1.0164 |
1.0164 |
| H6 |
1.9760 |
2.4144 |
0.9847 |
3.2996 |
4.4970 |
| 3.5500 |
3.5500 |
4.7752 |
4.7752 |
| H7 |
2.1445 |
3.1760 |
2.6386 |
1.0974 |
2.1100 |
3.5500 |
| 1.7516 |
2.4460 |
2.9866 |
| H8 |
2.1445 |
3.1760 |
2.6386 |
1.0974 |
2.1100 |
3.5500 |
1.7516 |
| 2.9866 |
2.4460 |
| H9 |
2.8521 |
2.9837 |
4.1218 |
2.0959 |
1.0164 |
4.7752 |
2.4460 |
2.9866 |
| 1.6768 |
| H10 |
2.8521 |
2.9837 |
4.1218 |
2.0959 |
1.0164 |
4.7752 |
2.9866 |
2.4460 |
1.6768 |
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Maximum atom distance is 4.7752Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.128 |
|
O2 |
C1 |
O3 |
122.104 |
|
O2 |
C1 |
C4 |
126.654 |
|
O3 |
C1 |
C4 |
111.242 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
110.671 |
|
C1 |
C4 |
H7 |
107.446 |
|
C1 |
C4 |
H8 |
107.446 |
|
C4 |
N5 |
H9 |
114.280 |
|
C4 |
N5 |
H10 |
114.280 |
|
N5 |
C4 |
H7 |
110.236 |
|
N5 |
C4 |
H8 |
110.236 |
|
H7 |
C4 |
H8 |
105.896 |
|
H9 |
N5 |
H10 |
111.154 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.