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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/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.5516 |
0.0000 |
|
0.5390 |
-0.1172 |
0.0000 |
| O2 |
1.1807 |
0.8215 |
0.0000 |
|
1.0537 |
0.9791 |
0.0000 |
| O3 |
-0.9725 |
1.4944 |
0.0000 |
|
1.2535 |
-1.2679 |
0.0000 |
| C4 |
-0.5802 |
-0.8585 |
0.0000 |
|
-0.9622 |
-0.3844 |
0.0000 |
| N5 |
0.3987 |
-1.9288 |
0.0000 |
|
-1.8000 |
0.7996 |
0.0000 |
| H6 |
-0.5199 |
2.3552 |
0.0000 |
|
2.1908 |
-1.0087 |
0.0000 |
| H7 |
-1.2376 |
-0.9494 |
0.8730 |
|
-1.1907 |
-1.0075 |
0.8730 |
| H8 |
-1.2376 |
-0.9494 |
-0.8730 |
|
-1.1907 |
-1.0075 |
-0.8730 |
| H9 |
1.0095 |
-1.8198 |
0.8067 |
|
-1.5636 |
1.3733 |
0.8067 |
| H10 |
1.0095 |
-1.8198 |
-0.8067 |
|
-1.5636 |
1.3733 |
-0.8067 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
N5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.2111 |
1.3545 |
1.5248 |
2.5123 |
1.8770 |
2.1323 |
2.1323 |
2.7007 |
2.7007 |
| O2 |
1.2111 |
| 2.2559 |
2.4337 |
2.8593 |
2.2901 |
3.1219 |
3.1219 |
2.7670 |
2.7670 |
| O3 |
1.3545 |
2.2559 |
| 2.3854 |
3.6877 |
0.9725 |
2.6086 |
2.6086 |
3.9451 |
3.9451 |
| C4 |
1.5248 |
2.4337 |
2.3854 |
|
1.4504 |
3.2143 |
1.0967 |
1.0967 |
2.0253 |
2.0253 |
| N5 |
2.5123 |
2.8593 |
3.6877 |
1.4504 |
| 4.3814 |
2.0974 |
2.0974 |
1.0177 |
1.0177 |
| H6 |
1.8770 |
2.2901 |
0.9725 |
3.2143 |
4.3814 |
| 3.4924 |
3.4924 |
4.5189 |
4.5189 |
| H7 |
2.1323 |
3.1219 |
2.6086 |
1.0967 |
2.0974 |
3.4924 |
| 1.7461 |
2.4107 |
2.9375 |
| H8 |
2.1323 |
3.1219 |
2.6086 |
1.0967 |
2.0974 |
3.4924 |
1.7461 |
| 2.9375 |
2.4107 |
| H9 |
2.7007 |
2.7670 |
3.9451 |
2.0253 |
1.0177 |
4.5189 |
2.4107 |
2.9375 |
| 1.6134 |
| H10 |
2.7007 |
2.7670 |
3.9451 |
2.0253 |
1.0177 |
4.5189 |
2.9375 |
2.4107 |
1.6134 |
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Maximum atom distance is 4.5189Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
N5 |
115.190 |
|
O2 |
C1 |
O3 |
123.011 |
|
O2 |
C1 |
C4 |
125.239 |
|
O3 |
C1 |
C4 |
111.750 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H6 |
106.380 |
|
C1 |
C4 |
H7 |
107.739 |
|
C1 |
C4 |
H8 |
107.739 |
|
C4 |
N5 |
H9 |
109.027 |
|
C4 |
N5 |
H10 |
109.027 |
|
N5 |
C4 |
H7 |
110.088 |
|
N5 |
C4 |
H8 |
110.088 |
|
H7 |
C4 |
H8 |
105.518 |
|
H9 |
N5 |
H10 |
104.871 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.