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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
HSEh1PBE/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5486 |
0.0000 |
|
0.5379 |
-0.1075 |
0.0000 |
| O2 |
1.1792 |
0.8092 |
0.0000 |
|
1.0246 |
0.9978 |
0.0000 |
| O3 |
-0.9612 |
1.4912 |
0.0000 |
|
1.2740 |
-1.2347 |
0.0000 |
| C4 |
-0.5820 |
-0.8522 |
0.0000 |
|
-0.9498 |
-0.4038 |
0.0000 |
| N5 |
0.3901 |
-1.9176 |
0.0000 |
|
-1.8040 |
0.7583 |
0.0000 |
| H6 |
-0.5015 |
2.3486 |
0.0000 |
|
2.2048 |
-0.9520 |
0.0000 |
| H7 |
-1.2410 |
-0.9440 |
0.8723 |
|
-1.1689 |
-1.0319 |
0.8723 |
| H8 |
-1.2410 |
-0.9440 |
-0.8723 |
|
-1.1689 |
-1.0319 |
-0.8723 |
| H9 |
1.0003 |
-1.8093 |
0.8060 |
|
-1.5782 |
1.3354 |
0.8060 |
| H10 |
1.0003 |
-1.8093 |
-0.8060 |
|
-1.5782 |
1.3354 |
-0.8060 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2077 |
1.3463 |
1.5169 |
2.4968 |
1.8685 |
2.1281 |
2.1281 |
2.6851 |
2.6851 |
| O2 |
1.2077 |
| 2.2464 |
2.4212 |
2.8387 |
2.2791 |
3.1132 |
3.1132 |
2.7456 |
2.7456 |
| O3 |
1.3463 |
2.2464 |
| 2.3739 |
3.6669 |
0.9728 |
2.6018 |
2.6018 |
3.9230 |
3.9230 |
| C4 |
1.5169 |
2.4212 |
2.3739 |
|
1.4422 |
3.2018 |
1.0970 |
1.0970 |
2.0173 |
2.0173 |
| N5 |
2.4968 |
2.8387 |
3.6669 |
1.4422 |
| 4.3583 |
2.0902 |
2.0902 |
1.0167 |
1.0167 |
| H6 |
1.8685 |
2.2791 |
0.9728 |
3.2018 |
4.3583 |
| 3.4855 |
3.4855 |
4.4936 |
4.4936 |
| H7 |
2.1281 |
3.1132 |
2.6018 |
1.0970 |
2.0902 |
3.4855 |
| 1.7445 |
2.4034 |
2.9306 |
| H8 |
2.1281 |
3.1132 |
2.6018 |
1.0970 |
2.0902 |
3.4855 |
1.7445 |
| 2.9306 |
2.4034 |
| H9 |
2.6851 |
2.7456 |
3.9230 |
2.0173 |
1.0167 |
4.4936 |
2.4034 |
2.9306 |
| 1.6120 |
| H10 |
2.6851 |
2.7456 |
3.9230 |
2.0173 |
1.0167 |
4.4936 |
2.9306 |
2.4034 |
1.6120 |
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Maximum atom distance is 4.4936Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.057 |
|
O2 |
C1 |
O3 |
123.094 |
|
O2 |
C1 |
C4 |
125.026 |
|
O3 |
C1 |
C4 |
111.880 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
106.244 |
|
C1 |
C4 |
H7 |
107.923 |
|
C1 |
C4 |
H8 |
107.923 |
|
C4 |
N5 |
H9 |
109.018 |
|
C4 |
N5 |
H10 |
109.018 |
|
N5 |
C4 |
H7 |
110.064 |
|
N5 |
C4 |
H8 |
110.064 |
|
H7 |
C4 |
H8 |
105.332 |
|
H9 |
N5 |
H10 |
104.890 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.