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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
B1B95/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0843 |
1.3363 |
-0.0302 |
|
-0.9978 |
1.4023 |
-0.0140 |
| C2 |
1.4387 |
-1.1610 |
-0.2017 |
|
-1.5102 |
-1.0662 |
-0.2027 |
| C3 |
0.6426 |
-0.0004 |
0.3722 |
|
-0.6395 |
0.0372 |
0.3757 |
| C4 |
-0.8531 |
-0.1554 |
0.0535 |
|
0.8419 |
-0.2094 |
0.0477 |
| O5 |
-1.4728 |
1.0033 |
-0.1567 |
|
1.5325 |
0.9096 |
-0.1571 |
| O6 |
-1.4099 |
-1.2172 |
0.0304 |
|
1.3303 |
-1.3040 |
0.0133 |
| H7 |
1.4375 |
1.3184 |
-0.9796 |
|
-1.3562 |
1.4143 |
-0.9616 |
| H8 |
1.8362 |
1.6684 |
0.5572 |
|
-1.7243 |
1.7765 |
0.5801 |
| H9 |
0.9730 |
-2.1034 |
0.0828 |
|
-1.1036 |
-2.0384 |
0.0720 |
| H10 |
1.4518 |
-1.1131 |
-1.2935 |
|
-1.5257 |
-1.0089 |
-1.2940 |
| H11 |
0.6932 |
-0.0388 |
1.4655 |
|
-0.6869 |
-0.0067 |
1.4689 |
| H12 |
2.4688 |
-1.1446 |
0.1568 |
|
-2.5354 |
-0.9876 |
0.1616 |
| H13 |
-0.7571 |
1.6711 |
-0.1116 |
|
0.8606 |
1.6208 |
-0.1030 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5282 |
1.4642 |
2.4466 |
2.5818 |
3.5700 |
1.0132 |
1.0103 |
3.4433 |
2.7804 |
2.0690 |
2.8472 |
1.8733 |
| C2 |
2.5282 |
|
1.5199 |
2.5157 |
3.6281 |
2.8586 |
2.5986 |
2.9563 |
1.0890 |
1.0930 |
2.1435 |
1.0908 |
3.5848 |
| C3 |
1.4642 |
1.5199 |
|
1.5371 |
2.4005 |
2.4105 |
2.0491 |
2.0601 |
2.1484 |
2.1605 |
1.0951 |
2.1658 |
2.2332 |
| C4 |
2.4466 |
2.5157 |
1.5371 |
|
1.3307 |
1.1992 |
2.9132 |
3.2883 |
2.6703 |
2.8363 |
2.0972 |
3.4676 |
1.8364 |
| O5 |
2.5818 |
3.6281 |
2.4005 |
1.3307 |
| 2.2293 |
3.0408 |
3.4499 |
3.9612 |
3.7849 |
2.8998 |
4.4998 |
0.9799 |
| O6 |
3.5700 |
2.8586 |
2.4105 |
1.1992 |
2.2293 |
| 3.9443 |
4.3751 |
2.5429 |
3.1548 |
2.8056 |
3.8814 |
2.9646 |
| H7 |
1.0132 |
2.5986 |
2.0491 |
2.9132 |
3.0408 |
3.9443 |
| 1.6259 |
3.6129 |
2.4517 |
2.8939 |
2.9020 |
2.3863 |
| H8 |
1.0103 |
2.9563 |
2.0601 |
3.2883 |
3.4499 |
4.3751 |
1.6259 |
| 3.8983 |
3.3630 |
2.2463 |
2.9109 |
2.6782 |
| H9 |
3.4433 |
1.0890 |
2.1484 |
2.6703 |
3.9612 |
2.5429 |
3.6129 |
3.8983 |
| 1.7618 |
2.5005 |
1.7782 |
4.1567 |
| H10 |
2.7804 |
1.0930 |
2.1605 |
2.8363 |
3.7849 |
3.1548 |
2.4517 |
3.3630 |
1.7618 |
| 3.0564 |
1.7717 |
3.7454 |
| H11 |
2.0690 |
2.1435 |
1.0951 |
2.0972 |
2.8998 |
2.8056 |
2.8939 |
2.2463 |
2.5005 |
3.0564 |
| 2.4674 |
2.7412 |
| H12 |
2.8472 |
1.0908 |
2.1658 |
3.4676 |
4.4998 |
3.8814 |
2.9020 |
2.9109 |
1.7782 |
1.7717 |
2.4674 |
| 4.2903 |
| H13 |
1.8733 |
3.5848 |
2.2332 |
1.8364 |
0.9799 |
2.9646 |
2.3863 |
2.6782 |
4.1567 |
3.7454 |
2.7412 |
4.2903 |
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Maximum atom distance is 4.4998Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.809 |
|
N1 |
C3 |
C4 |
109.184 |
|
C2 |
C3 |
C4 |
110.756 |
|
C3 |
C4 |
O5 |
113.459 |
|
C3 |
C4 |
O6 |
123.029 |
|
O5 |
C4 |
O6 |
123.488 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
107.004 |
|
C2 |
C3 |
H11 |
109.024 |
|
C3 |
N1 |
H7 |
110.276 |
|
C3 |
N1 |
H8 |
111.398 |
|
C3 |
C2 |
H9 |
109.768 |
|
C3 |
C2 |
H10 |
110.488 |
|
C3 |
C2 |
H12 |
111.039 |
|
C4 |
C3 |
H11 |
104.382 |
|
C4 |
O5 |
H13 |
104.239 |
|
H7 |
N1 |
H8 |
106.926 |
|
H9 |
C2 |
H10 |
107.698 |
|
H9 |
C2 |
H12 |
109.329 |
|
H10 |
C2 |
H12 |
108.442 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.