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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/Def2TZVPP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1192 |
1.3019 |
0.0404 |
|
1.2002 |
1.2275 |
0.0445 |
| C2 |
1.3899 |
-1.1924 |
-0.2676 |
|
1.3096 |
-1.2763 |
-0.2851 |
| C3 |
0.6444 |
-0.0436 |
0.3879 |
|
0.6423 |
-0.0879 |
0.3839 |
| C4 |
-0.8575 |
-0.1274 |
0.0966 |
|
-0.8634 |
-0.0732 |
0.1005 |
| O5 |
-1.4050 |
1.0519 |
-0.2231 |
|
-1.3362 |
1.1412 |
-0.2067 |
| O6 |
-1.4752 |
-1.1643 |
0.0787 |
|
-1.5460 |
-1.0685 |
0.0776 |
| H7 |
1.4110 |
1.3251 |
-0.9298 |
|
1.4879 |
1.2401 |
-0.9270 |
| H8 |
1.9291 |
1.5488 |
0.5925 |
|
2.0270 |
1.4176 |
0.5940 |
| H9 |
0.9407 |
-2.1414 |
0.0107 |
|
0.8022 |
-2.1970 |
-0.0118 |
| H10 |
1.3380 |
-1.1027 |
-1.3527 |
|
1.2580 |
-1.1744 |
-1.3690 |
| H11 |
0.7214 |
-0.1300 |
1.4734 |
|
0.7192 |
-0.1881 |
1.4682 |
| H12 |
2.4360 |
-1.1870 |
0.0324 |
|
2.3554 |
-1.3401 |
0.0092 |
| H13 |
-0.6307 |
1.6533 |
-0.2548 |
|
-0.5252 |
1.6923 |
-0.2380 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5278 |
1.4686 |
2.4400 |
2.5503 |
3.5798 |
1.0134 |
1.0107 |
3.4480 |
2.7877 |
2.0645 |
2.8158 |
1.8091 |
| C2 |
2.5278 |
|
1.5182 |
2.5135 |
3.5847 |
2.8861 |
2.6031 |
2.9231 |
1.0862 |
1.0900 |
2.1463 |
1.0882 |
3.4901 |
| C3 |
1.4686 |
1.5182 |
|
1.5322 |
2.4028 |
2.4175 |
2.0487 |
2.0562 |
2.1518 |
2.1523 |
1.0917 |
2.1548 |
2.2178 |
| C4 |
2.4400 |
2.5135 |
1.5322 |
|
1.3389 |
1.2071 |
2.8826 |
3.2895 |
2.7013 |
2.8058 |
2.0948 |
3.4603 |
1.8292 |
| O5 |
2.5503 |
3.5847 |
2.4028 |
1.3389 |
| 2.2377 |
2.9162 |
3.4682 |
3.9691 |
3.6664 |
2.9659 |
4.4532 |
0.9810 |
| O6 |
3.5798 |
2.8861 |
2.4175 |
1.2071 |
2.2377 |
| 3.9426 |
4.3834 |
2.6069 |
3.1570 |
2.8000 |
3.9115 |
2.9603 |
| H7 |
1.0134 |
2.6031 |
2.0487 |
2.8826 |
2.9162 |
3.9426 |
| 1.6235 |
3.6224 |
2.4655 |
2.8927 |
2.8787 |
2.1753 |
| H8 |
1.0107 |
2.9231 |
2.0562 |
3.2895 |
3.4682 |
4.3834 |
1.6235 |
| 3.8643 |
3.3412 |
2.2479 |
2.8381 |
2.6984 |
| H9 |
3.4480 |
1.0862 |
2.1518 |
2.7013 |
3.9691 |
2.6069 |
3.6224 |
3.8643 |
| 1.7594 |
2.4966 |
1.7740 |
4.1158 |
| H10 |
2.7877 |
1.0900 |
2.1523 |
2.8058 |
3.6664 |
3.1570 |
2.4655 |
3.3412 |
1.7594 |
| 3.0517 |
1.7695 |
3.5605 |
| H11 |
2.0645 |
2.1463 |
1.0917 |
2.0948 |
2.9659 |
2.8000 |
2.8927 |
2.2479 |
2.4966 |
3.0517 |
| 2.4765 |
2.8276 |
| H12 |
2.8158 |
1.0882 |
2.1548 |
3.4603 |
4.4532 |
3.9115 |
2.8787 |
2.8381 |
1.7740 |
1.7695 |
2.4765 |
| 4.1898 |
| H13 |
1.8091 |
3.4901 |
2.2178 |
1.8292 |
0.9810 |
2.9603 |
2.1753 |
2.6984 |
4.1158 |
3.5605 |
2.8276 |
4.1898 |
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Maximum atom distance is 4.4532Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.615 |
|
N1 |
C3 |
C4 |
108.787 |
|
C2 |
C3 |
C4 |
110.974 |
|
C3 |
C4 |
O5 |
113.460 |
|
C3 |
C4 |
O6 |
123.461 |
|
O5 |
C4 |
O6 |
122.943 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.556 |
|
C2 |
C3 |
H11 |
109.560 |
|
C3 |
N1 |
H7 |
109.910 |
|
C3 |
N1 |
H8 |
110.709 |
|
C3 |
C2 |
H9 |
110.322 |
|
C3 |
C2 |
H10 |
110.134 |
|
C3 |
C2 |
H12 |
110.438 |
|
C4 |
C3 |
H11 |
104.704 |
|
C4 |
O5 |
H13 |
102.999 |
|
H7 |
N1 |
H8 |
106.656 |
|
H9 |
C2 |
H10 |
107.894 |
|
H9 |
C2 |
H12 |
109.341 |
|
H10 |
C2 |
H12 |
108.655 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.