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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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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/LANL2DZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.2995 |
-1.1486 |
-0.2575 |
|
-1.2511 |
-1.1903 |
-0.3033 |
| C2 |
1.2802 |
1.2626 |
0.4885 |
|
-1.3316 |
1.1915 |
0.5279 |
| C3 |
0.6333 |
0.1903 |
-0.4425 |
|
-0.6394 |
0.1801 |
-0.4380 |
| C4 |
-0.8854 |
0.0518 |
-0.0925 |
|
0.8828 |
0.0909 |
-0.0871 |
| O5 |
-1.2023 |
-1.1436 |
0.5576 |
|
1.2463 |
-1.1131 |
0.5214 |
| O6 |
-1.7350 |
0.9383 |
-0.3431 |
|
1.6963 |
1.0194 |
-0.3027 |
| H7 |
2.1964 |
-1.0949 |
0.2312 |
|
-2.1507 |
-1.1905 |
0.1835 |
| H8 |
1.3907 |
-1.6883 |
-1.1228 |
|
-1.3181 |
-1.7021 |
-1.1876 |
| H9 |
0.7252 |
2.2115 |
0.4099 |
|
-0.8154 |
2.1643 |
0.4854 |
| H10 |
1.2506 |
0.9239 |
1.5402 |
|
-1.2909 |
0.8169 |
1.5671 |
| H11 |
0.6928 |
0.5403 |
-1.4899 |
|
-0.7104 |
0.5646 |
-1.4725 |
| H12 |
2.3305 |
1.4387 |
0.1958 |
|
-2.3875 |
1.3352 |
0.2376 |
| H13 |
-0.3529 |
-1.6768 |
0.6018 |
|
0.4191 |
-1.6815 |
0.5433 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5240 |
1.5068 |
2.4984 |
2.6312 |
3.6838 |
1.0229 |
1.0239 |
3.4736 |
2.7439 |
2.1770 |
2.8218 |
1.9359 |
| C2 |
2.5240 |
|
1.5605 |
2.5482 |
3.4579 |
3.1445 |
2.5423 |
3.3640 |
1.1021 |
1.1053 |
2.1865 |
1.1044 |
3.3644 |
| C3 |
1.5068 |
1.5605 |
|
1.5647 |
2.4797 |
2.4856 |
2.1328 |
2.1367 |
2.1956 |
2.2023 |
1.1060 |
2.2014 |
2.3556 |
| C4 |
2.4984 |
2.5482 |
1.5647 |
|
1.3971 |
1.2531 |
3.3041 |
3.0447 |
2.7406 |
2.8264 |
2.1639 |
3.5141 |
1.9374 |
| O5 |
2.6312 |
3.4579 |
2.4797 |
1.3971 |
| 2.3301 |
3.4147 |
3.1375 |
3.8722 |
3.3550 |
3.2587 |
4.3908 |
1.0039 |
| O6 |
3.6838 |
3.1445 |
2.4856 |
1.2531 |
2.3301 |
| 4.4631 |
4.1565 |
2.8706 |
3.5299 |
2.7143 |
4.1314 |
3.1051 |
| H7 |
1.0229 |
2.5423 |
2.1328 |
3.3041 |
3.4147 |
4.4631 |
| 1.6837 |
3.6234 |
2.5852 |
2.8102 |
2.5373 |
2.6410 |
| H8 |
1.0239 |
3.3640 |
2.1367 |
3.0447 |
3.1375 |
4.1565 |
1.6837 |
| 4.2428 |
3.7329 |
2.3640 |
3.5214 |
2.4524 |
| H9 |
3.4736 |
1.1021 |
2.1956 |
2.7406 |
3.8722 |
2.8706 |
3.6234 |
4.2428 |
| 1.7921 |
2.5305 |
1.7945 |
4.0395 |
| H10 |
2.7439 |
1.1053 |
2.2023 |
2.8264 |
3.3550 |
3.5299 |
2.5852 |
3.7329 |
1.7921 |
| 3.1048 |
1.7996 |
3.1960 |
| H11 |
2.1770 |
2.1865 |
1.1060 |
2.1639 |
3.2587 |
2.7143 |
2.8102 |
2.3640 |
2.5305 |
3.1048 |
| 2.5161 |
3.2224 |
| H12 |
2.8218 |
1.1044 |
2.2014 |
3.5141 |
4.3908 |
4.1314 |
2.5373 |
3.5214 |
1.7945 |
1.7996 |
2.5161 |
| 4.1317 |
| H13 |
1.9359 |
3.3644 |
2.3556 |
1.9374 |
1.0039 |
3.1051 |
2.6410 |
2.4524 |
4.0395 |
3.1960 |
3.2224 |
4.1317 |
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Maximum atom distance is 4.4631Å
between atoms O6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
110.737 |
|
N1 |
C3 |
C4 |
108.845 |
|
C2 |
C3 |
C4 |
109.252 |
|
C3 |
C4 |
O5 |
113.575 |
|
C3 |
C4 |
O6 |
123.412 |
|
O5 |
C4 |
O6 |
122.995 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
111.943 |
|
C2 |
C3 |
H11 |
108.979 |
|
C3 |
N1 |
H7 |
113.558 |
|
C3 |
N1 |
H8 |
113.831 |
|
C3 |
C2 |
H9 |
109.902 |
|
C3 |
C2 |
H10 |
110.240 |
|
C3 |
C2 |
H12 |
110.222 |
|
C4 |
C3 |
H11 |
106.983 |
|
C4 |
O5 |
H13 |
106.439 |
|
H7 |
N1 |
H8 |
110.695 |
|
H9 |
C2 |
H10 |
108.556 |
|
H9 |
C2 |
H12 |
108.830 |
|
H10 |
C2 |
H12 |
109.053 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.