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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/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0600 |
1.3479 |
-0.0565 |
|
1.1419 |
1.2790 |
-0.0636 |
| C2 |
1.4638 |
-1.1408 |
-0.1790 |
|
1.3911 |
-1.2311 |
-0.1596 |
| C3 |
0.6422 |
0.0115 |
0.3781 |
|
0.6398 |
-0.0245 |
0.3815 |
| C4 |
-0.8485 |
-0.1704 |
0.0602 |
|
-0.8577 |
-0.1169 |
0.0571 |
| O5 |
-1.4922 |
0.9890 |
-0.1244 |
|
-1.4273 |
1.0783 |
-0.1425 |
| O6 |
-1.3898 |
-1.2448 |
-0.0058 |
|
-1.4643 |
-1.1562 |
-0.0015 |
| H7 |
1.3389 |
1.3335 |
-1.0319 |
|
1.4243 |
1.2374 |
-1.0373 |
| H8 |
1.8524 |
1.6768 |
0.4798 |
|
1.9504 |
1.5635 |
0.4739 |
| H9 |
1.0880 |
-2.0947 |
0.1850 |
|
0.9550 |
-2.1561 |
0.2116 |
| H10 |
1.4068 |
-1.1501 |
-1.2692 |
|
1.3391 |
-1.2479 |
-1.2499 |
| H11 |
0.6976 |
-0.0004 |
1.4705 |
|
0.6889 |
-0.0288 |
1.4744 |
| H12 |
2.5078 |
-1.0294 |
0.1149 |
|
2.4385 |
-1.1816 |
0.1391 |
| H13 |
-0.8006 |
1.6732 |
-0.0675 |
|
-0.6949 |
1.7189 |
-0.0884 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5243 |
1.4661 |
2.4416 |
2.5782 |
3.5674 |
1.0146 |
1.0117 |
3.4512 |
2.7984 |
2.0690 |
2.7887 |
1.8889 |
| C2 |
2.5243 |
|
1.5209 |
2.5190 |
3.6438 |
2.8607 |
2.6201 |
2.9196 |
1.0879 |
1.0917 |
2.1467 |
1.0903 |
3.6137 |
| C3 |
1.4661 |
1.5209 |
|
1.5350 |
2.4008 |
2.4196 |
2.0545 |
2.0611 |
2.1615 |
2.1558 |
1.0939 |
2.1524 |
2.2454 |
| C4 |
2.4416 |
2.5190 |
1.5350 |
|
1.3389 |
1.2049 |
2.8704 |
3.2989 |
2.7329 |
2.7953 |
2.0996 |
3.4649 |
1.8487 |
| O5 |
2.5782 |
3.6438 |
2.4008 |
1.3389 |
| 2.2393 |
2.9929 |
3.4676 |
4.0327 |
3.7803 |
2.8841 |
4.4868 |
0.9745 |
| O6 |
3.5674 |
2.8607 |
2.4196 |
1.2049 |
2.2393 |
| 3.8918 |
4.3912 |
2.6265 |
3.0702 |
2.8435 |
3.9054 |
2.9775 |
| H7 |
1.0146 |
2.6201 |
2.0545 |
2.8704 |
2.9929 |
3.8918 |
| 1.6330 |
3.6464 |
2.4958 |
2.9073 |
2.8748 |
2.3713 |
| H8 |
1.0117 |
2.9196 |
2.0611 |
3.2989 |
3.4676 |
4.3912 |
1.6330 |
| 3.8594 |
3.3539 |
2.2644 |
2.8082 |
2.7088 |
| H9 |
3.4512 |
1.0879 |
2.1615 |
2.7329 |
4.0327 |
2.6265 |
3.6464 |
3.8594 |
| 1.7631 |
2.4882 |
1.7764 |
4.2223 |
| H10 |
2.7984 |
1.0917 |
2.1558 |
2.7953 |
3.7803 |
3.0702 |
2.4958 |
3.3539 |
1.7631 |
| 3.0546 |
1.7727 |
3.7800 |
| H11 |
2.0690 |
2.1467 |
1.0939 |
2.0996 |
2.8841 |
2.8435 |
2.9073 |
2.2644 |
2.4882 |
3.0546 |
| 2.4846 |
2.7224 |
| H12 |
2.7887 |
1.0903 |
2.1524 |
3.4649 |
4.4868 |
3.9054 |
2.8748 |
2.8082 |
1.7764 |
1.7727 |
2.4846 |
| 4.2758 |
| H13 |
1.8889 |
3.6137 |
2.2454 |
1.8487 |
0.9745 |
2.9775 |
2.3713 |
2.7088 |
4.2223 |
3.7800 |
2.7224 |
4.2758 |
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Maximum atom distance is 4.4868Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.352 |
|
N1 |
C3 |
C4 |
108.866 |
|
C2 |
C3 |
C4 |
111.038 |
|
C3 |
C4 |
O5 |
113.132 |
|
C3 |
C4 |
O6 |
123.594 |
|
O5 |
C4 |
O6 |
123.271 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.944 |
|
C2 |
C3 |
H11 |
109.282 |
|
C3 |
N1 |
H7 |
110.503 |
|
C3 |
N1 |
H8 |
111.245 |
|
C3 |
C2 |
H9 |
110.803 |
|
C3 |
C2 |
H10 |
110.124 |
|
C3 |
C2 |
H12 |
109.941 |
|
C4 |
C3 |
H11 |
104.754 |
|
C4 |
O5 |
H13 |
104.994 |
|
H7 |
N1 |
H8 |
107.393 |
|
H9 |
C2 |
H10 |
107.978 |
|
H9 |
C2 |
H12 |
109.276 |
|
H10 |
C2 |
H12 |
108.666 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.