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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
mPW1PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0678 |
1.3430 |
-0.0306 |
|
-0.9698 |
1.4156 |
-0.0237 |
| C2 |
1.4561 |
-1.1522 |
-0.2019 |
|
-1.5354 |
-1.0455 |
-0.1955 |
| C3 |
0.6435 |
-0.0016 |
0.3748 |
|
-0.6401 |
0.0436 |
0.3782 |
| C4 |
-0.8543 |
-0.1610 |
0.0531 |
|
0.8409 |
-0.2214 |
0.0485 |
| O5 |
-1.4755 |
0.9992 |
-0.1563 |
|
1.5420 |
0.8920 |
-0.1629 |
| O6 |
-1.4111 |
-1.2291 |
0.0286 |
|
1.3202 |
-1.3263 |
0.0201 |
| H7 |
1.4152 |
1.3311 |
-0.9857 |
|
-1.3220 |
1.4297 |
-0.9770 |
| H8 |
1.8198 |
1.6887 |
0.5547 |
|
-1.6922 |
1.8131 |
0.5659 |
| H9 |
1.0231 |
-2.1063 |
0.1028 |
|
-1.1698 |
-2.0284 |
0.1060 |
| H10 |
1.4486 |
-1.1198 |
-1.2967 |
|
-1.5312 |
-1.0122 |
-1.2903 |
| H11 |
0.7001 |
-0.0364 |
1.4699 |
|
-0.6934 |
0.0115 |
1.4735 |
| H12 |
2.4944 |
-1.1058 |
0.1388 |
|
-2.5659 |
-0.9258 |
0.1506 |
| H13 |
-0.7557 |
1.6752 |
-0.1053 |
|
0.8724 |
1.6174 |
-0.1076 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5311 |
1.4671 |
2.4420 |
2.5696 |
3.5727 |
1.0164 |
1.0136 |
3.4522 |
2.7953 |
2.0711 |
2.8390 |
1.8551 |
| C2 |
2.5311 |
|
1.5221 |
2.5270 |
3.6367 |
2.8775 |
2.6044 |
2.9623 |
1.0911 |
1.0953 |
2.1474 |
1.0937 |
3.5911 |
| C3 |
1.4671 |
1.5221 |
|
1.5402 |
2.4029 |
2.4182 |
2.0549 |
2.0671 |
2.1559 |
2.1662 |
1.0971 |
2.1680 |
2.2362 |
| C4 |
2.4420 |
2.5270 |
1.5402 |
|
1.3326 |
1.2048 |
2.9079 |
3.2899 |
2.7040 |
2.8363 |
2.1069 |
3.4804 |
1.8456 |
| O5 |
2.5696 |
3.6367 |
2.4029 |
1.3326 |
| 2.2369 |
3.0256 |
3.4409 |
3.9944 |
3.7870 |
2.9069 |
4.5031 |
0.9888 |
| O6 |
3.5727 |
2.8775 |
2.4182 |
1.2048 |
2.2369 |
| 3.9460 |
4.3850 |
2.5885 |
3.1538 |
2.8208 |
3.9089 |
2.9803 |
| H7 |
1.0164 |
2.6044 |
2.0549 |
2.9079 |
3.0256 |
3.9460 |
| 1.6323 |
3.6269 |
2.4708 |
2.9003 |
2.8926 |
2.3678 |
| H8 |
1.0136 |
2.9623 |
2.0671 |
3.2899 |
3.4409 |
4.3850 |
1.6323 |
| 3.9040 |
3.3843 |
2.2510 |
2.9046 |
2.6588 |
| H9 |
3.4522 |
1.0911 |
2.1559 |
2.7040 |
3.9944 |
2.5885 |
3.6269 |
3.9040 |
| 1.7643 |
2.5015 |
1.7796 |
4.1842 |
| H10 |
2.7953 |
1.0953 |
2.1662 |
2.8363 |
3.7870 |
3.1538 |
2.4708 |
3.3843 |
1.7643 |
| 3.0640 |
1.7760 |
3.7538 |
| H11 |
2.0711 |
2.1474 |
1.0971 |
2.1069 |
2.9069 |
2.8208 |
2.9003 |
2.2510 |
2.5015 |
3.0640 |
| 2.4768 |
2.7442 |
| H12 |
2.8390 |
1.0937 |
2.1680 |
3.4804 |
4.5031 |
3.9089 |
2.8926 |
2.9046 |
1.7796 |
1.7760 |
2.4768 |
| 4.2845 |
| H13 |
1.8551 |
3.5911 |
2.2362 |
1.8456 |
0.9888 |
2.9803 |
2.3678 |
2.6588 |
4.1842 |
3.7538 |
2.7442 |
4.2845 |
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Maximum atom distance is 4.5031Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.704 |
|
N1 |
C3 |
C4 |
108.563 |
|
C2 |
C3 |
C4 |
111.211 |
|
C3 |
C4 |
O5 |
113.335 |
|
C3 |
C4 |
O6 |
123.052 |
|
O5 |
C4 |
O6 |
123.587 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.856 |
|
C2 |
C3 |
H11 |
109.069 |
|
C3 |
N1 |
H7 |
110.353 |
|
C3 |
N1 |
H8 |
111.565 |
|
C3 |
C2 |
H9 |
110.080 |
|
C3 |
C2 |
H10 |
110.655 |
|
C3 |
C2 |
H12 |
110.894 |
|
C4 |
C3 |
H11 |
104.795 |
|
C4 |
O5 |
H13 |
104.346 |
|
H7 |
N1 |
H8 |
107.043 |
|
H9 |
C2 |
H10 |
107.596 |
|
H9 |
C2 |
H12 |
109.078 |
|
H10 |
C2 |
H12 |
108.455 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.