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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
B3LYP/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0625 |
1.3612 |
-0.0417 |
|
-0.9693 |
1.4294 |
-0.0289 |
| C2 |
1.4862 |
-1.1398 |
-0.1869 |
|
-1.5601 |
-1.0368 |
-0.1846 |
| C3 |
0.6459 |
0.0105 |
0.3695 |
|
-0.6418 |
0.0516 |
0.3731 |
| C4 |
-0.8547 |
-0.1762 |
0.0575 |
|
0.8413 |
-0.2332 |
0.0519 |
| O5 |
-1.5090 |
0.9752 |
-0.1329 |
|
1.5701 |
0.8728 |
-0.1361 |
| O6 |
-1.3943 |
-1.2473 |
0.0069 |
|
1.3078 |
-1.3378 |
-0.0071 |
| H7 |
1.3377 |
1.3815 |
-1.0184 |
|
-1.2475 |
1.4734 |
-1.0040 |
| H8 |
1.8429 |
1.7033 |
0.5045 |
|
-1.7223 |
1.8199 |
0.5233 |
| H9 |
1.1094 |
-2.0996 |
0.1625 |
|
-1.2465 |
-2.0216 |
0.1578 |
| H10 |
1.4532 |
-1.1470 |
-1.2791 |
|
-1.5331 |
-1.0402 |
-1.2770 |
| H11 |
0.6976 |
-0.0110 |
1.4631 |
|
-0.6893 |
0.0276 |
1.4668 |
| H12 |
2.5265 |
-1.0323 |
0.1264 |
|
-2.5892 |
-0.8618 |
0.1349 |
| H13 |
-0.8420 |
1.6869 |
-0.1000 |
|
0.9524 |
1.6273 |
-0.0960 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5408 |
1.4721 |
2.4595 |
2.6019 |
3.5837 |
1.0149 |
1.0121 |
3.4671 |
2.8239 |
2.0689 |
2.8108 |
1.9330 |
| C2 |
2.5408 |
|
1.5293 |
2.5433 |
3.6671 |
2.8891 |
2.6590 |
2.9475 |
1.0887 |
1.0928 |
2.1490 |
1.0917 |
3.6631 |
| C3 |
1.4721 |
1.5293 |
|
1.5440 |
2.4138 |
2.4241 |
2.0699 |
2.0776 |
2.1703 |
2.1701 |
1.0950 |
2.1641 |
2.2901 |
| C4 |
2.4595 |
2.5433 |
1.5440 |
|
1.3379 |
1.2005 |
2.8967 |
3.3180 |
2.7511 |
2.8382 |
2.1006 |
3.4887 |
1.8697 |
| O5 |
2.6019 |
3.6671 |
2.4138 |
1.3379 |
| 2.2299 |
3.0088 |
3.4888 |
4.0494 |
3.8199 |
2.8963 |
4.5147 |
0.9759 |
| O6 |
3.5837 |
2.8891 |
2.4241 |
1.2005 |
2.2299 |
| 3.9276 |
4.4083 |
2.6494 |
3.1260 |
2.8329 |
3.9286 |
2.9877 |
| H7 |
1.0149 |
2.6590 |
2.0699 |
2.8967 |
3.0088 |
3.9276 |
| 1.6364 |
3.6830 |
2.5445 |
2.9166 |
2.9241 |
2.3849 |
| H8 |
1.0121 |
2.9475 |
2.0776 |
3.3180 |
3.4888 |
4.4083 |
1.6364 |
| 3.8880 |
3.3848 |
2.2736 |
2.8449 |
2.7522 |
| H9 |
3.4671 |
1.0887 |
2.1703 |
2.7511 |
4.0494 |
2.6494 |
3.6830 |
3.8880 |
| 1.7617 |
2.4947 |
1.7744 |
4.2678 |
| H10 |
2.8239 |
1.0928 |
2.1701 |
2.8382 |
3.8199 |
3.1260 |
2.5445 |
3.3848 |
1.7617 |
| 3.0628 |
1.7722 |
3.8326 |
| H11 |
2.0689 |
2.1490 |
1.0950 |
2.1006 |
2.8963 |
2.8329 |
2.9166 |
2.2736 |
2.4947 |
3.0628 |
| 2.4849 |
2.7743 |
| H12 |
2.8108 |
1.0917 |
2.1641 |
3.4887 |
4.5147 |
3.9286 |
2.9241 |
2.8449 |
1.7744 |
1.7722 |
2.4849 |
| 4.3350 |
| H13 |
1.9330 |
3.6631 |
2.2901 |
1.8697 |
0.9759 |
2.9877 |
2.3849 |
2.7522 |
4.2678 |
3.8326 |
2.7743 |
4.3350 |
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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 |
115.658 |
|
N1 |
C3 |
C4 |
109.241 |
|
C2 |
C3 |
C4 |
111.692 |
|
C3 |
C4 |
O5 |
113.577 |
|
C3 |
C4 |
O6 |
123.590 |
|
O5 |
C4 |
O6 |
122.826 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.477 |
|
C2 |
C3 |
H11 |
108.817 |
|
C3 |
N1 |
H7 |
111.340 |
|
C3 |
N1 |
H8 |
112.184 |
|
C3 |
C2 |
H9 |
110.866 |
|
C3 |
C2 |
H10 |
110.605 |
|
C3 |
C2 |
H12 |
110.195 |
|
C4 |
C3 |
H11 |
104.201 |
|
C4 |
O5 |
H13 |
106.772 |
|
H7 |
N1 |
H8 |
107.663 |
|
H9 |
C2 |
H10 |
107.722 |
|
H9 |
C2 |
H12 |
108.938 |
|
H10 |
C2 |
H12 |
108.438 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.