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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5502 |
0.0000 |
|
0.5402 |
-0.1048 |
0.0000 |
| O2 |
1.1926 |
0.8120 |
0.0000 |
|
1.0243 |
1.0161 |
0.0000 |
| O3 |
-0.9732 |
1.5053 |
0.0000 |
|
1.2924 |
-1.2422 |
0.0000 |
| C4 |
-0.5861 |
-0.8597 |
0.0000 |
|
-0.9556 |
-0.4116 |
0.0000 |
| N5 |
0.3898 |
-1.9378 |
0.0000 |
|
-1.8280 |
0.7518 |
0.0000 |
| H6 |
-0.4849 |
2.3614 |
0.0000 |
|
2.2257 |
-0.9259 |
0.0000 |
| H7 |
-1.2580 |
-0.9467 |
0.8817 |
|
-1.1690 |
-1.0546 |
0.8817 |
| H8 |
-1.2580 |
-0.9467 |
-0.8817 |
|
-1.1690 |
-1.0546 |
-0.8817 |
| H9 |
1.0167 |
-1.7929 |
0.8067 |
|
-1.5664 |
1.3397 |
0.8067 |
| H10 |
1.0167 |
-1.7929 |
-0.8067 |
|
-1.5664 |
1.3397 |
-0.8067 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2210 |
1.3636 |
1.5269 |
2.5183 |
1.8749 |
2.1450 |
2.1450 |
2.6786 |
2.6786 |
| O2 |
1.2210 |
| 2.2741 |
2.4409 |
2.8646 |
2.2835 |
3.1426 |
3.1426 |
2.7326 |
2.7326 |
| O3 |
1.3636 |
2.2741 |
| 2.3965 |
3.7031 |
0.9855 |
2.6213 |
2.6213 |
3.9356 |
3.9356 |
| C4 |
1.5269 |
2.4409 |
2.3965 |
|
1.4542 |
3.2226 |
1.1120 |
1.1120 |
2.0225 |
2.0225 |
| N5 |
2.5183 |
2.8646 |
3.7031 |
1.4542 |
| 4.3872 |
2.1153 |
2.1153 |
1.0319 |
1.0319 |
| H6 |
1.8749 |
2.2835 |
0.9855 |
3.2226 |
4.3872 |
| 3.5098 |
3.5098 |
4.4904 |
4.4904 |
| H7 |
2.1450 |
3.1426 |
2.6213 |
1.1120 |
2.1153 |
3.5098 |
| 1.7635 |
2.4281 |
2.9565 |
| H8 |
2.1450 |
3.1426 |
2.6213 |
1.1120 |
2.1153 |
3.5098 |
1.7635 |
| 2.9565 |
2.4281 |
| H9 |
2.6786 |
2.7326 |
3.9356 |
2.0225 |
1.0319 |
4.4904 |
2.4281 |
2.9565 |
| 1.6133 |
| H10 |
2.6786 |
2.7326 |
3.9356 |
2.0225 |
1.0319 |
4.4904 |
2.9565 |
2.4281 |
1.6133 |
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Maximum atom distance is 4.4904Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.277 |
|
O2 |
C1 |
O3 |
123.158 |
|
O2 |
C1 |
C4 |
124.951 |
|
O3 |
C1 |
C4 |
111.890 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
104.761 |
|
C1 |
C4 |
H7 |
107.712 |
|
C1 |
C4 |
H8 |
107.712 |
|
C4 |
N5 |
H9 |
107.678 |
|
C4 |
N5 |
H10 |
107.678 |
|
N5 |
C4 |
H7 |
110.331 |
|
N5 |
C4 |
H8 |
110.331 |
|
H7 |
C4 |
H8 |
104.925 |
|
H9 |
N5 |
H10 |
102.845 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.