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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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Geometry for CH3CH(NH2)COOH (Alanine)
1A C1
1910171554
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 INChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N
MP2=FULL/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0557 |
1.3575 |
-0.0561 |
|
-0.9658 |
1.4232 |
-0.0466 |
| C2 |
1.4703 |
-1.1353 |
-0.1791 |
|
-1.5416 |
-1.0371 |
-0.1749 |
| C3 |
0.6443 |
0.0134 |
0.3790 |
|
-0.6402 |
0.0538 |
0.3823 |
| C4 |
-0.8446 |
-0.1701 |
0.0531 |
|
0.8321 |
-0.2246 |
0.0482 |
| O5 |
-1.5094 |
0.9864 |
-0.1235 |
|
1.5695 |
0.8870 |
-0.1284 |
| O6 |
-1.3814 |
-1.2595 |
-0.0026 |
|
1.2969 |
-1.3463 |
-0.0134 |
| H7 |
1.3482 |
1.3287 |
-1.0332 |
|
-1.2645 |
1.4166 |
-1.0222 |
| H8 |
1.8579 |
1.6816 |
0.4798 |
|
-1.7427 |
1.7967 |
0.4944 |
| H9 |
1.0729 |
-2.0905 |
0.1662 |
|
-1.2052 |
-2.0172 |
0.1655 |
| H10 |
1.4315 |
-1.1317 |
-1.2729 |
|
-1.5081 |
-1.0324 |
-1.2688 |
| H11 |
0.7026 |
0.0049 |
1.4749 |
|
-0.6935 |
0.0455 |
1.4785 |
| H12 |
2.5140 |
-1.0454 |
0.1337 |
|
-2.5757 |
-0.8809 |
0.1436 |
| H13 |
-0.8102 |
1.6869 |
-0.0645 |
|
0.9174 |
1.6311 |
-0.0637 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5301 |
1.4715 |
2.4406 |
2.5927 |
3.5765 |
1.0203 |
1.0177 |
3.4552 |
2.7960 |
2.0732 |
2.8172 |
1.8948 |
| C2 |
2.5301 |
|
1.5209 |
2.5188 |
3.6583 |
2.8598 |
2.6106 |
2.9188 |
1.0906 |
1.0944 |
2.1506 |
1.0933 |
3.6302 |
| C3 |
1.4715 |
1.5209 |
|
1.5352 |
2.4162 |
2.4227 |
2.0542 |
2.0654 |
2.1576 |
2.1585 |
1.0975 |
2.1626 |
2.2612 |
| C4 |
2.4406 |
2.5188 |
1.5352 |
|
1.3456 |
1.2157 |
2.8696 |
3.3037 |
2.7162 |
2.8042 |
2.1086 |
3.4717 |
1.8610 |
| O5 |
2.5927 |
3.6583 |
2.4162 |
1.3456 |
| 2.2528 |
3.0184 |
3.4909 |
4.0274 |
3.8022 |
2.9002 |
4.5147 |
0.9915 |
| O6 |
3.5765 |
2.8598 |
2.4227 |
1.2157 |
2.2528 |
| 3.9002 |
4.4018 |
2.5967 |
3.0891 |
2.8504 |
3.9037 |
3.0019 |
| H7 |
1.0203 |
2.6106 |
2.0542 |
2.8696 |
3.0184 |
3.9002 |
| 1.6350 |
3.6338 |
2.4734 |
2.9085 |
2.8908 |
2.3928 |
| H8 |
1.0177 |
2.9188 |
2.0654 |
3.3037 |
3.4909 |
4.4018 |
1.6350 |
| 3.8656 |
3.3418 |
2.2663 |
2.8261 |
2.7231 |
| H9 |
3.4552 |
1.0906 |
2.1576 |
2.7162 |
4.0274 |
2.5967 |
3.6338 |
3.8656 |
| 1.7660 |
2.4981 |
1.7804 |
4.2271 |
| H10 |
2.7960 |
1.0944 |
2.1585 |
2.8042 |
3.8022 |
3.0891 |
2.4734 |
3.3418 |
1.7660 |
| 3.0616 |
1.7770 |
3.7986 |
| H11 |
2.0732 |
2.1506 |
1.0975 |
2.1086 |
2.9002 |
2.8504 |
2.9085 |
2.2663 |
2.4981 |
3.0616 |
| 2.4865 |
2.7364 |
| H12 |
2.8172 |
1.0933 |
2.1626 |
3.4717 |
4.5147 |
3.9037 |
2.8908 |
2.8261 |
1.7804 |
1.7770 |
2.4865 |
| 4.3076 |
| H13 |
1.8948 |
3.6302 |
2.2612 |
1.8610 |
0.9915 |
3.0019 |
2.3928 |
2.7231 |
4.2271 |
3.7986 |
2.7364 |
4.3076 |
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Maximum atom distance is 4.5147Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.442 |
|
N1 |
C3 |
C4 |
108.515 |
|
C2 |
C3 |
C4 |
111.010 |
|
C3 |
C4 |
O5 |
113.849 |
|
C3 |
C4 |
O6 |
123.029 |
|
O5 |
C4 |
O6 |
123.090 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.705 |
|
C2 |
C3 |
H11 |
109.374 |
|
C3 |
N1 |
H7 |
109.722 |
|
C3 |
N1 |
H8 |
110.825 |
|
C3 |
C2 |
H9 |
110.330 |
|
C3 |
C2 |
H10 |
110.180 |
|
C3 |
C2 |
H12 |
110.568 |
|
C4 |
C3 |
H11 |
105.224 |
|
C4 |
O5 |
H13 |
104.535 |
|
H7 |
N1 |
H8 |
106.695 |
|
H9 |
C2 |
H10 |
107.848 |
|
H9 |
C2 |
H12 |
109.220 |
|
H10 |
C2 |
H12 |
108.631 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.