|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2NCH2COOH (Glycine)
1A' CS
1910171554
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5520 |
0.0000 |
|
0.5414 |
-0.1076 |
0.0000 |
| O2 |
1.1926 |
0.8176 |
0.0000 |
|
1.0345 |
1.0103 |
0.0000 |
| O3 |
-0.9775 |
1.5048 |
0.0000 |
|
1.2853 |
-1.2521 |
0.0000 |
| C4 |
-0.5855 |
-0.8613 |
0.0000 |
|
-0.9589 |
-0.4063 |
0.0000 |
| N5 |
0.3943 |
-1.9374 |
0.0000 |
|
-1.8233 |
0.7645 |
0.0000 |
| H6 |
-0.4972 |
2.3660 |
0.0000 |
|
2.2236 |
-0.9491 |
0.0000 |
| H7 |
-1.2491 |
-0.9570 |
0.8794 |
|
-1.1822 |
-1.0385 |
0.8794 |
| H8 |
-1.2491 |
-0.9570 |
-0.8794 |
|
-1.1822 |
-1.0385 |
-0.8794 |
| H9 |
1.0135 |
-1.8065 |
0.8099 |
|
-1.5742 |
1.3463 |
0.8099 |
| H10 |
1.0135 |
-1.8065 |
-0.8099 |
|
-1.5742 |
1.3463 |
-0.8099 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2218 |
1.3650 |
1.5298 |
2.5204 |
1.8809 |
2.1472 |
2.1472 |
2.6917 |
2.6917 |
| O2 |
1.2218 |
| 2.2762 |
2.4455 |
2.8683 |
2.2919 |
3.1439 |
3.1439 |
2.7521 |
2.7521 |
| O3 |
1.3650 |
2.2762 |
| 2.3983 |
3.7054 |
0.9861 |
2.6282 |
2.6282 |
3.9477 |
3.9477 |
| C4 |
1.5298 |
2.4455 |
2.3983 |
|
1.4553 |
3.2285 |
1.1058 |
1.1058 |
2.0263 |
2.0263 |
| N5 |
2.5204 |
2.8683 |
3.7054 |
1.4553 |
| 4.3948 |
2.1060 |
2.1060 |
1.0278 |
1.0278 |
| H6 |
1.8809 |
2.2919 |
0.9861 |
3.2285 |
4.3948 |
| 3.5187 |
3.5187 |
4.5109 |
4.5109 |
| H7 |
2.1472 |
3.1439 |
2.6282 |
1.1058 |
2.1060 |
3.5187 |
| 1.7588 |
2.4177 |
2.9486 |
| H8 |
2.1472 |
3.1439 |
2.6282 |
1.1058 |
2.1060 |
3.5187 |
1.7588 |
| 2.9486 |
2.4177 |
| H9 |
2.6917 |
2.7521 |
3.9477 |
2.0263 |
1.0278 |
4.5109 |
2.4177 |
2.9486 |
| 1.6197 |
| H10 |
2.6917 |
2.7521 |
3.9477 |
2.0263 |
1.0278 |
4.5109 |
2.9486 |
2.4177 |
1.6197 |
|
Maximum atom distance is 4.5109Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.180 |
|
O2 |
C1 |
O3 |
123.176 |
|
O2 |
C1 |
C4 |
125.060 |
|
O3 |
C1 |
C4 |
111.765 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
105.123 |
|
C1 |
C4 |
H7 |
108.037 |
|
C1 |
C4 |
H8 |
108.037 |
|
C4 |
N5 |
H9 |
108.144 |
|
C4 |
N5 |
H10 |
108.144 |
|
N5 |
C4 |
H7 |
109.876 |
|
N5 |
C4 |
H8 |
109.876 |
|
H7 |
C4 |
H8 |
105.358 |
|
H9 |
N5 |
H10 |
103.991 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.