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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
HF/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0770 |
1.3555 |
-0.0445 |
|
1.1650 |
1.2807 |
-0.0451 |
| C2 |
1.4736 |
-1.1233 |
-0.1888 |
|
1.3942 |
-1.2186 |
-0.2008 |
| C3 |
0.6421 |
0.0221 |
0.3702 |
|
0.6440 |
-0.0225 |
0.3669 |
| C4 |
-0.8484 |
-0.1666 |
0.0625 |
|
-0.8573 |
-0.1097 |
0.0664 |
| O5 |
-1.5413 |
0.9352 |
-0.1372 |
|
-1.4760 |
1.0367 |
-0.1256 |
| O6 |
-1.3562 |
-1.2292 |
0.0113 |
|
-1.4353 |
-1.1358 |
0.0139 |
| H7 |
1.3973 |
1.3515 |
-0.9909 |
|
1.4796 |
1.2591 |
-0.9931 |
| H8 |
1.8362 |
1.6759 |
0.5155 |
|
1.9468 |
1.5472 |
0.5121 |
| H9 |
1.0776 |
-2.0723 |
0.1372 |
|
0.9372 |
-2.1403 |
0.1237 |
| H10 |
1.4600 |
-1.1128 |
-1.2731 |
|
1.3759 |
-1.2027 |
-1.2850 |
| H11 |
0.6920 |
0.0018 |
1.4532 |
|
0.6978 |
-0.0505 |
1.4495 |
| H12 |
2.5015 |
-1.0366 |
0.1408 |
|
2.4272 |
-1.2021 |
0.1237 |
| H13 |
-0.9273 |
1.6629 |
-0.1275 |
|
-0.8146 |
1.7217 |
-0.1164 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5145 |
1.4626 |
2.4567 |
2.6534 |
3.5503 |
0.9991 |
0.9963 |
3.4327 |
2.7837 |
2.0552 |
2.7903 |
2.0294 |
| C2 |
2.5145 |
|
1.5217 |
2.5239 |
3.6509 |
2.8388 |
2.6026 |
2.9091 |
1.0787 |
1.0845 |
2.1384 |
1.0830 |
3.6785 |
| C3 |
1.4626 |
1.5217 |
|
1.5336 |
2.4205 |
2.3849 |
2.0470 |
2.0451 |
2.1518 |
2.1581 |
1.0843 |
2.1519 |
2.3245 |
| C4 |
2.4567 |
2.5239 |
1.5336 |
|
1.3168 |
1.1789 |
2.9081 |
3.2874 |
2.7105 |
2.8298 |
2.0821 |
3.4619 |
1.8410 |
| O5 |
2.6534 |
3.6509 |
2.4205 |
1.3168 |
| 2.1774 |
3.0883 |
3.5189 |
3.9974 |
3.8069 |
2.8962 |
4.5066 |
0.9522 |
| O6 |
3.5503 |
2.8388 |
2.3849 |
1.1789 |
2.1774 |
| 3.9046 |
4.3458 |
2.5788 |
3.0975 |
2.7909 |
3.8647 |
2.9271 |
| H7 |
0.9991 |
2.6026 |
2.0470 |
2.9081 |
3.0883 |
3.9046 |
| 1.6022 |
3.6190 |
2.4811 |
2.8797 |
2.8641 |
2.4993 |
| H8 |
0.9963 |
2.9091 |
2.0451 |
3.2874 |
3.5189 |
4.3458 |
1.6022 |
| 3.8429 |
3.3343 |
2.2342 |
2.8179 |
2.8374 |
| H9 |
3.4327 |
1.0787 |
2.1518 |
2.7105 |
3.9974 |
2.5788 |
3.6190 |
3.8429 |
| 1.7481 |
2.4865 |
1.7607 |
4.2476 |
| H10 |
2.7837 |
1.0845 |
2.1581 |
2.8298 |
3.8069 |
3.0975 |
2.4811 |
3.3343 |
1.7481 |
| 3.0438 |
1.7578 |
3.8362 |
| H11 |
2.0552 |
2.1384 |
1.0843 |
2.0821 |
2.8962 |
2.7909 |
2.8797 |
2.2342 |
2.4865 |
3.0438 |
| 2.4647 |
2.8072 |
| H12 |
2.7903 |
1.0830 |
2.1519 |
3.4619 |
4.5066 |
3.8647 |
2.8641 |
2.8179 |
1.7607 |
1.7578 |
2.4647 |
| 4.3722 |
| H13 |
2.0294 |
3.6785 |
2.3245 |
1.8410 |
0.9522 |
2.9271 |
2.4993 |
2.8374 |
4.2476 |
3.8362 |
2.8072 |
4.3722 |
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Maximum atom distance is 4.5066Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
114.810 |
|
N1 |
C3 |
C4 |
110.133 |
|
C2 |
C3 |
C4 |
111.393 |
|
C3 |
C4 |
O5 |
116.038 |
|
C3 |
C4 |
O6 |
122.563 |
|
O5 |
C4 |
O6 |
121.398 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.655 |
|
C2 |
C3 |
H11 |
109.129 |
|
C3 |
N1 |
H7 |
111.112 |
|
C3 |
N1 |
H8 |
111.121 |
|
C3 |
C2 |
H9 |
110.524 |
|
C3 |
C2 |
H10 |
110.681 |
|
C3 |
C2 |
H12 |
110.275 |
|
C4 |
C3 |
H11 |
104.050 |
|
C4 |
O5 |
H13 |
107.376 |
|
H7 |
N1 |
H8 |
106.819 |
|
H9 |
C2 |
H10 |
107.824 |
|
H9 |
C2 |
H12 |
109.079 |
|
H10 |
C2 |
H12 |
108.386 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.