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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
MP2/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0565 |
1.3573 |
-0.0563 |
|
-0.9545 |
1.4313 |
-0.0447 |
| C2 |
1.4706 |
-1.1361 |
-0.1788 |
|
-1.5508 |
-1.0244 |
-0.1757 |
| C3 |
0.6448 |
0.0137 |
0.3784 |
|
-0.6401 |
0.0591 |
0.3820 |
| C4 |
-0.8453 |
-0.1701 |
0.0529 |
|
0.8308 |
-0.2319 |
0.0475 |
| O5 |
-1.5082 |
0.9887 |
-0.1233 |
|
1.5760 |
0.8761 |
-0.1272 |
| O6 |
-1.3826 |
-1.2599 |
-0.0027 |
|
1.2865 |
-1.3578 |
-0.0157 |
| H7 |
1.3511 |
1.3266 |
-1.0281 |
|
-1.2554 |
1.4269 |
-1.0150 |
| H8 |
1.8538 |
1.6788 |
0.4795 |
|
-1.7232 |
1.8079 |
0.4969 |
| H9 |
1.0714 |
-2.0863 |
0.1656 |
|
-1.2206 |
-2.0029 |
0.1624 |
| H10 |
1.4323 |
-1.1315 |
-1.2686 |
|
-1.5179 |
-1.0175 |
-1.2656 |
| H11 |
0.7018 |
0.0046 |
1.4708 |
|
-0.6920 |
0.0491 |
1.4747 |
| H12 |
2.5101 |
-1.0469 |
0.1338 |
|
-2.5794 |
-0.8607 |
0.1430 |
| H13 |
-0.8103 |
1.6782 |
-0.0659 |
|
0.9308 |
1.6146 |
-0.0631 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5305 |
1.4710 |
2.4417 |
2.5920 |
3.5779 |
1.0159 |
1.0130 |
3.4507 |
2.7937 |
2.0707 |
2.8158 |
1.8942 |
| C2 |
2.5305 |
|
1.5213 |
2.5199 |
3.6594 |
2.8613 |
2.6078 |
2.9161 |
1.0867 |
1.0905 |
2.1479 |
1.0891 |
3.6243 |
| C3 |
1.4710 |
1.5213 |
|
1.5362 |
2.4161 |
2.4243 |
2.0496 |
2.0603 |
2.1534 |
2.1550 |
1.0940 |
2.1596 |
2.2551 |
| C4 |
2.4417 |
2.5199 |
1.5362 |
|
1.3466 |
1.2163 |
2.8693 |
3.2993 |
2.7125 |
2.8032 |
2.1058 |
3.4689 |
1.8525 |
| O5 |
2.5920 |
3.6594 |
2.4161 |
1.3466 |
| 2.2553 |
3.0180 |
3.4847 |
4.0241 |
3.8017 |
2.8972 |
4.5118 |
0.9828 |
| O6 |
3.5779 |
2.8613 |
2.4243 |
1.2163 |
2.2553 |
| 3.9006 |
4.3980 |
2.5948 |
3.0891 |
2.8487 |
3.9009 |
2.9940 |
| H7 |
1.0159 |
2.6078 |
2.0496 |
2.8693 |
3.0180 |
3.9006 |
| 1.6278 |
3.6265 |
2.4712 |
2.9007 |
2.8856 |
2.3919 |
| H8 |
1.0130 |
2.9161 |
2.0603 |
3.2993 |
3.4847 |
4.3980 |
1.6278 |
| 3.8583 |
3.3364 |
2.2611 |
2.8248 |
2.7194 |
| H9 |
3.4507 |
1.0867 |
2.1534 |
2.7125 |
4.0241 |
2.5948 |
3.6265 |
3.8583 |
| 1.7604 |
2.4924 |
1.7752 |
4.2149 |
| H10 |
2.7937 |
1.0905 |
2.1550 |
2.8032 |
3.8017 |
3.0891 |
2.4712 |
3.3364 |
1.7604 |
| 3.0543 |
1.7707 |
3.7908 |
| H11 |
2.0707 |
2.1479 |
1.0940 |
2.1058 |
2.8972 |
2.8487 |
2.9007 |
2.2611 |
2.4924 |
3.0543 |
| 2.4826 |
2.7293 |
| H12 |
2.8158 |
1.0891 |
2.1596 |
3.4689 |
4.5118 |
3.9009 |
2.8856 |
2.8248 |
1.7752 |
1.7707 |
2.4826 |
| 4.3001 |
| H13 |
1.8942 |
3.6243 |
2.2551 |
1.8525 |
0.9828 |
2.9940 |
2.3919 |
2.7194 |
4.2149 |
3.7908 |
2.7293 |
4.3001 |
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Maximum atom distance is 4.5118Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.475 |
|
N1 |
C3 |
C4 |
108.552 |
|
C2 |
C3 |
C4 |
111.007 |
|
C3 |
C4 |
O5 |
113.720 |
|
C3 |
C4 |
O6 |
123.050 |
|
O5 |
C4 |
O6 |
123.199 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.743 |
|
C2 |
C3 |
H11 |
109.341 |
|
C3 |
N1 |
H7 |
109.654 |
|
C3 |
N1 |
H8 |
110.724 |
|
C3 |
C2 |
H9 |
110.204 |
|
C3 |
C2 |
H10 |
110.106 |
|
C3 |
C2 |
H12 |
110.552 |
|
C4 |
C3 |
H11 |
105.142 |
|
C4 |
O5 |
H13 |
104.271 |
|
H7 |
N1 |
H8 |
106.702 |
|
H9 |
C2 |
H10 |
107.912 |
|
H9 |
C2 |
H12 |
109.348 |
|
H10 |
C2 |
H12 |
108.661 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.