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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
B3PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5531 |
0.0000 |
|
0.5434 |
-0.1029 |
0.0000 |
| O2 |
1.1769 |
0.8382 |
0.0000 |
|
1.0426 |
1.0003 |
0.0000 |
| O3 |
-0.9790 |
1.4835 |
0.0000 |
|
1.2753 |
-1.2380 |
0.0000 |
| C4 |
-0.5678 |
-0.8578 |
0.0000 |
|
-0.9485 |
-0.3983 |
0.0000 |
| N5 |
0.4019 |
-1.9258 |
0.0000 |
|
-1.8174 |
0.7533 |
0.0000 |
| H6 |
-0.5479 |
2.3531 |
0.0000 |
|
2.2100 |
-0.9763 |
0.0000 |
| H7 |
-1.2265 |
-0.9483 |
0.8723 |
|
-1.1600 |
-1.0286 |
0.8723 |
| H8 |
-1.2265 |
-0.9483 |
-0.8723 |
|
-1.1600 |
-1.0286 |
-0.8723 |
| H9 |
1.0061 |
-1.8604 |
0.8128 |
|
-1.6406 |
1.3348 |
0.8128 |
| H10 |
1.0061 |
-1.8604 |
-0.8128 |
|
-1.6406 |
1.3348 |
-0.8128 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2109 |
1.3506 |
1.5209 |
2.5113 |
1.8816 |
2.1259 |
2.1259 |
2.7382 |
2.7382 |
| O2 |
1.2109 |
| 2.2504 |
2.4332 |
2.8707 |
2.2956 |
3.1191 |
3.1191 |
2.8235 |
2.8235 |
| O3 |
1.3506 |
2.2504 |
| 2.3771 |
3.6784 |
0.9706 |
2.5953 |
2.5953 |
3.9728 |
3.9728 |
| C4 |
1.5209 |
2.4332 |
2.3771 |
|
1.4426 |
3.2110 |
1.0967 |
1.0967 |
2.0355 |
2.0355 |
| N5 |
2.5113 |
2.8707 |
3.6784 |
1.4426 |
| 4.3831 |
2.0900 |
2.0900 |
1.0149 |
1.0149 |
| H6 |
1.8816 |
2.2956 |
0.9706 |
3.2110 |
4.3831 |
| 3.4815 |
3.4815 |
4.5640 |
4.5640 |
| H7 |
2.1259 |
3.1191 |
2.5953 |
1.0967 |
2.0900 |
3.4815 |
| 1.7445 |
2.4125 |
2.9421 |
| H8 |
2.1259 |
3.1191 |
2.5953 |
1.0967 |
2.0900 |
3.4815 |
1.7445 |
| 2.9421 |
2.4125 |
| H9 |
2.7382 |
2.8235 |
3.9728 |
2.0355 |
1.0149 |
4.5640 |
2.4125 |
2.9421 |
| 1.6255 |
| H10 |
2.7382 |
2.8235 |
3.9728 |
2.0355 |
1.0149 |
4.5640 |
2.9421 |
2.4125 |
1.6255 |
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Maximum atom distance is 4.5640Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.839 |
|
O2 |
C1 |
O3 |
122.838 |
|
O2 |
C1 |
C4 |
125.544 |
|
O3 |
C1 |
C4 |
111.618 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
107.174 |
|
C1 |
C4 |
H7 |
107.506 |
|
C1 |
C4 |
H8 |
107.506 |
|
C4 |
N5 |
H9 |
110.640 |
|
C4 |
N5 |
H10 |
110.640 |
|
N5 |
C4 |
H7 |
110.034 |
|
N5 |
C4 |
H8 |
110.034 |
|
H7 |
C4 |
H8 |
105.369 |
|
H9 |
N5 |
H10 |
106.420 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.