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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
B3LYP/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 |
0.5552 |
0.0000 |
|
0.5450 |
0.1061 |
0.0000 |
| O2 |
1.1770 |
0.8466 |
0.0000 |
|
0.6060 |
1.3171 |
0.0000 |
| O3 |
-0.9863 |
1.4857 |
0.0000 |
|
1.6468 |
-0.6842 |
0.0000 |
| C4 |
-0.5668 |
-0.8618 |
0.0000 |
|
-0.7375 |
-0.7210 |
0.0000 |
| N5 |
0.4083 |
-1.9330 |
0.0000 |
|
-1.9754 |
0.0313 |
0.0000 |
| H6 |
-0.5622 |
2.3610 |
0.0000 |
|
2.4250 |
-0.1006 |
0.0000 |
| H7 |
-1.2234 |
-0.9541 |
0.8734 |
|
-0.7027 |
-1.3832 |
0.8734 |
| H8 |
-1.2234 |
-0.9541 |
-0.8734 |
|
-0.7027 |
-1.3832 |
-0.8734 |
| H9 |
1.0130 |
-1.8701 |
0.8143 |
|
-2.0293 |
0.6368 |
0.8143 |
| H10 |
1.0130 |
-1.8701 |
-0.8143 |
|
-2.0293 |
0.6368 |
-0.8143 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2126 |
1.3560 |
1.5261 |
2.5215 |
1.8913 |
2.1301 |
2.1301 |
2.7516 |
2.7516 |
| O2 |
1.2126 |
| 2.2558 |
2.4412 |
2.8840 |
2.3062 |
3.1253 |
3.1253 |
2.8409 |
2.8409 |
| O3 |
1.3560 |
2.2558 |
| 2.3846 |
3.6923 |
0.9727 |
2.6023 |
2.6023 |
3.9902 |
3.9902 |
| C4 |
1.5261 |
2.4412 |
2.3846 |
|
1.4486 |
3.2228 |
1.0965 |
1.0965 |
2.0434 |
2.0434 |
| N5 |
2.5215 |
2.8840 |
3.6923 |
1.4486 |
| 4.4024 |
2.0937 |
2.0937 |
1.0161 |
1.0161 |
| H6 |
1.8913 |
2.3062 |
0.9727 |
3.2228 |
4.4024 |
| 3.4915 |
3.4915 |
4.5877 |
4.5877 |
| H7 |
2.1301 |
3.1253 |
2.6023 |
1.0965 |
2.0937 |
3.4915 |
| 1.7468 |
2.4174 |
2.9476 |
| H8 |
2.1301 |
3.1253 |
2.6023 |
1.0965 |
2.0937 |
3.4915 |
1.7468 |
| 2.9476 |
2.4174 |
| H9 |
2.7516 |
2.8409 |
3.9902 |
2.0434 |
1.0161 |
4.5877 |
2.4174 |
2.9476 |
| 1.6285 |
| H10 |
2.7516 |
2.8409 |
3.9902 |
2.0434 |
1.0161 |
4.5877 |
2.9476 |
2.4174 |
1.6285 |
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Maximum atom distance is 4.5877Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.889 |
|
O2 |
C1 |
O3 |
122.763 |
|
O2 |
C1 |
C4 |
125.708 |
|
O3 |
C1 |
C4 |
111.530 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
107.480 |
|
C1 |
C4 |
H7 |
107.493 |
|
C1 |
C4 |
H8 |
107.493 |
|
C4 |
N5 |
H9 |
110.778 |
|
C4 |
N5 |
H10 |
110.778 |
|
N5 |
C4 |
H7 |
109.922 |
|
N5 |
C4 |
H8 |
109.922 |
|
H7 |
C4 |
H8 |
105.593 |
|
H9 |
N5 |
H10 |
106.513 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.