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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 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
B3PW91/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1188 |
1.2946 |
-0.0068 |
|
-1.0284 |
1.3675 |
0.0060 |
| C2 |
1.3737 |
-1.2410 |
-0.2416 |
|
-1.4560 |
-1.1437 |
-0.2401 |
| C3 |
0.6491 |
-0.0617 |
0.4044 |
|
-0.6497 |
-0.0197 |
0.4077 |
| C4 |
-0.8682 |
-0.1229 |
0.0626 |
|
0.8582 |
-0.1818 |
0.0571 |
| O5 |
-1.3526 |
1.1081 |
-0.2043 |
|
1.4236 |
1.0149 |
-0.2063 |
| O6 |
-1.5111 |
-1.1659 |
0.0612 |
|
1.4288 |
-1.2660 |
0.0469 |
| H7 |
1.5475 |
1.2801 |
-0.9372 |
|
-1.4620 |
1.3871 |
-0.9221 |
| H8 |
1.7526 |
1.7298 |
0.6660 |
|
-1.6277 |
1.8411 |
0.6844 |
| H9 |
0.8182 |
-2.1528 |
-0.0025 |
|
-0.9624 |
-2.0923 |
-0.0087 |
| H10 |
1.3803 |
-1.1312 |
-1.3334 |
|
-1.4609 |
-1.0278 |
-1.3313 |
| H11 |
0.7274 |
-0.1269 |
1.4971 |
|
-0.7264 |
-0.0853 |
1.5005 |
| H12 |
2.4045 |
-1.3318 |
0.1167 |
|
-2.4886 |
-1.1663 |
0.1235 |
| H13 |
-0.4796 |
1.6874 |
-0.1665 |
|
0.5920 |
1.6519 |
-0.1608 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5592 |
1.4930 |
2.4418 |
2.4863 |
3.6021 |
1.0245 |
1.0217 |
3.4605 |
2.7772 |
2.1061 |
2.9268 |
1.6536 |
| C2 |
2.5592 |
|
1.5275 |
2.5237 |
3.5989 |
2.9016 |
2.6211 |
3.1294 |
1.0941 |
1.0973 |
2.1639 |
1.0950 |
3.4664 |
| C3 |
1.4930 |
1.5275 |
|
1.5566 |
2.3971 |
2.4503 |
2.0994 |
2.1203 |
2.1371 |
2.1676 |
1.0975 |
2.1857 |
2.1585 |
| C4 |
2.4418 |
2.5237 |
1.5566 |
|
1.3495 |
1.2252 |
2.9671 |
3.2658 |
2.6399 |
2.8322 |
2.1457 |
3.4893 |
1.8658 |
| O5 |
2.4863 |
3.5989 |
2.3971 |
1.3495 |
| 2.2949 |
2.9962 |
3.2843 |
3.9226 |
3.7092 |
2.9574 |
4.4913 |
1.0485 |
| O6 |
3.6021 |
2.9016 |
2.4503 |
1.2252 |
2.2949 |
| 4.0416 |
4.4049 |
2.5306 |
3.2104 |
2.8552 |
3.9195 |
3.0426 |
| H7 |
1.0245 |
2.6211 |
2.0994 |
2.9671 |
2.9962 |
4.0416 |
| 1.6776 |
3.6319 |
2.4494 |
2.9288 |
2.9440 |
2.2065 |
| H8 |
1.0217 |
3.1294 |
2.1203 |
3.2658 |
3.2843 |
4.4049 |
1.6776 |
| 4.0491 |
3.5102 |
2.2780 |
3.1781 |
2.3827 |
| H9 |
3.4605 |
1.0941 |
2.1371 |
2.6399 |
3.9226 |
2.5306 |
3.6319 |
4.0491 |
| 1.7694 |
2.5222 |
1.7901 |
4.0569 |
| H10 |
2.7772 |
1.0973 |
2.1676 |
2.8322 |
3.7092 |
3.2104 |
2.4494 |
3.5102 |
1.7694 |
| 3.0736 |
1.7866 |
3.5729 |
| H11 |
2.1061 |
2.1639 |
1.0975 |
2.1457 |
2.9574 |
2.8552 |
2.9288 |
2.2780 |
2.5222 |
3.0736 |
| 2.4840 |
2.7416 |
| H12 |
2.9268 |
1.0950 |
2.1857 |
3.4893 |
4.4913 |
3.9195 |
2.9440 |
3.1781 |
1.7901 |
1.7866 |
2.4840 |
| 4.1850 |
| H13 |
1.6536 |
3.4664 |
2.1585 |
1.8658 |
1.0485 |
3.0426 |
2.2065 |
2.3827 |
4.0569 |
3.5729 |
2.7416 |
4.1850 |
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Maximum atom distance is 4.4913Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.827 |
|
N1 |
C3 |
C4 |
106.373 |
|
C2 |
C3 |
C4 |
109.824 |
|
C3 |
C4 |
O5 |
110.942 |
|
C3 |
C4 |
O6 |
123.041 |
|
O5 |
C4 |
O6 |
126.012 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
107.806 |
|
C2 |
C3 |
H11 |
109.963 |
|
C3 |
N1 |
H7 |
111.651 |
|
C3 |
N1 |
H8 |
113.630 |
|
C3 |
C2 |
H9 |
108.069 |
|
C3 |
C2 |
H10 |
110.268 |
|
C3 |
C2 |
H12 |
111.849 |
|
C4 |
C3 |
H11 |
106.607 |
|
C4 |
O5 |
H13 |
101.423 |
|
H7 |
N1 |
H8 |
110.142 |
|
H9 |
C2 |
H10 |
107.691 |
|
H9 |
C2 |
H12 |
109.713 |
|
H10 |
C2 |
H12 |
109.156 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.