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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
HF/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5615 |
0.0000 |
|
0.5514 |
0.1058 |
0.0000 |
| O2 |
1.1660 |
0.8434 |
0.0000 |
|
0.6085 |
1.3041 |
0.0000 |
| O3 |
-0.9664 |
1.4901 |
0.0000 |
|
1.6455 |
-0.6683 |
0.0000 |
| C4 |
-0.5757 |
-0.8578 |
0.0000 |
|
-0.7340 |
-0.7270 |
0.0000 |
| N5 |
0.4143 |
-1.9204 |
0.0000 |
|
-1.9641 |
0.0449 |
0.0000 |
| H6 |
-0.5494 |
2.3498 |
0.0000 |
|
2.4113 |
-0.0967 |
0.0000 |
| H7 |
-1.2210 |
-0.9480 |
0.8728 |
|
-0.7008 |
-1.3778 |
0.8728 |
| H8 |
-1.2210 |
-0.9480 |
-0.8728 |
|
-0.7008 |
-1.3778 |
-0.8728 |
| H9 |
1.0126 |
-1.8336 |
0.8042 |
|
-1.9916 |
0.6488 |
0.8042 |
| H10 |
1.0126 |
-1.8336 |
-0.8042 |
|
-1.9916 |
0.6488 |
-0.8042 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1996 |
1.3403 |
1.5316 |
2.5162 |
1.8709 |
2.1286 |
2.1286 |
2.7218 |
2.7218 |
| O2 |
1.1996 |
| 2.2284 |
2.4347 |
2.8642 |
2.2830 |
3.1095 |
3.1095 |
2.7994 |
2.7994 |
| O3 |
1.3403 |
2.2284 |
| 2.3802 |
3.6793 |
0.9556 |
2.6020 |
2.6020 |
3.9509 |
3.9509 |
| C4 |
1.5316 |
2.4347 |
2.3802 |
|
1.4522 |
3.2078 |
1.0892 |
1.0892 |
2.0301 |
2.0301 |
| N5 |
2.5162 |
2.8642 |
3.6793 |
1.4522 |
| 4.3776 |
2.0932 |
2.0932 |
1.0061 |
1.0061 |
| H6 |
1.8709 |
2.2830 |
0.9556 |
3.2078 |
4.3776 |
| 3.4768 |
3.4768 |
4.5374 |
4.5374 |
| H7 |
2.1286 |
3.1095 |
2.6020 |
1.0892 |
2.0932 |
3.4768 |
| 1.7456 |
2.4037 |
2.9301 |
| H8 |
2.1286 |
3.1095 |
2.6020 |
1.0892 |
2.0932 |
3.4768 |
1.7456 |
| 2.9301 |
2.4037 |
| H9 |
2.7218 |
2.7994 |
3.9509 |
2.0301 |
1.0061 |
4.5374 |
2.4037 |
2.9301 |
| 1.6083 |
| H10 |
2.7218 |
2.7994 |
3.9509 |
2.0301 |
1.0061 |
4.5374 |
2.9301 |
2.4037 |
1.6083 |
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Maximum atom distance is 4.5374Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
114.949 |
|
O2 |
C1 |
O3 |
122.552 |
|
O2 |
C1 |
C4 |
125.669 |
|
O3 |
C1 |
C4 |
111.778 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
107.981 |
|
C1 |
C4 |
H7 |
107.419 |
|
C1 |
C4 |
H8 |
107.419 |
|
C4 |
N5 |
H9 |
110.015 |
|
C4 |
N5 |
H10 |
110.015 |
|
N5 |
C4 |
H7 |
110.081 |
|
N5 |
C4 |
H8 |
110.081 |
|
H7 |
C4 |
H8 |
106.511 |
|
H9 |
N5 |
H10 |
106.129 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.