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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
B3PW91/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0708 |
1.3446 |
-0.0280 |
|
-0.9762 |
1.4148 |
-0.0186 |
| C2 |
1.4591 |
-1.1556 |
-0.2044 |
|
-1.5359 |
-1.0523 |
-0.1997 |
| C3 |
0.6449 |
-0.0041 |
0.3751 |
|
-0.6417 |
0.0390 |
0.3785 |
| C4 |
-0.8569 |
-0.1611 |
0.0530 |
|
0.8441 |
-0.2196 |
0.0480 |
| O5 |
-1.4756 |
1.0039 |
-0.1594 |
|
1.5400 |
0.9010 |
-0.1646 |
| O6 |
-1.4186 |
-1.2295 |
0.0314 |
|
1.3312 |
-1.3239 |
0.0204 |
| H7 |
1.4235 |
1.3338 |
-0.9831 |
|
-1.3338 |
1.4312 |
-0.9719 |
| H8 |
1.8212 |
1.6909 |
0.5622 |
|
-1.6981 |
1.8099 |
0.5765 |
| H9 |
1.0253 |
-2.1116 |
0.0987 |
|
-1.1671 |
-2.0367 |
0.0985 |
| H10 |
1.4530 |
-1.1218 |
-1.3008 |
|
-1.5332 |
-1.0156 |
-1.2960 |
| H11 |
0.7022 |
-0.0410 |
1.4716 |
|
-0.6957 |
0.0027 |
1.4752 |
| H12 |
2.4987 |
-1.1105 |
0.1378 |
|
-2.5682 |
-0.9371 |
0.1482 |
| H13 |
-0.7488 |
1.6772 |
-0.1080 |
|
0.8614 |
1.6223 |
-0.1074 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5363 |
1.4706 |
2.4473 |
2.5724 |
3.5814 |
1.0183 |
1.0155 |
3.4588 |
2.8016 |
2.0747 |
2.8450 |
1.8514 |
| C2 |
2.5363 |
|
1.5247 |
2.5336 |
3.6439 |
2.8884 |
2.6086 |
2.9700 |
1.0927 |
1.0969 |
2.1504 |
1.0954 |
3.5929 |
| C3 |
1.4706 |
1.5247 |
|
1.5439 |
2.4079 |
2.4245 |
2.0593 |
2.0716 |
2.1593 |
2.1704 |
1.0987 |
2.1719 |
2.2366 |
| C4 |
2.4473 |
2.5336 |
1.5439 |
|
1.3361 |
1.2073 |
2.9169 |
3.2956 |
2.7110 |
2.8445 |
2.1113 |
3.4883 |
1.8485 |
| O5 |
2.5724 |
3.6439 |
2.4079 |
1.3361 |
| 2.2423 |
3.0318 |
3.4440 |
4.0034 |
3.7944 |
2.9146 |
4.5115 |
0.9921 |
| O6 |
3.5814 |
2.8884 |
2.4245 |
1.2073 |
2.2423 |
| 3.9595 |
4.3939 |
2.5992 |
3.1674 |
2.8257 |
3.9206 |
2.9862 |
| H7 |
1.0183 |
2.6086 |
2.0593 |
2.9169 |
3.0318 |
3.9595 |
| 1.6351 |
3.6332 |
2.4762 |
2.9045 |
2.8961 |
2.3670 |
| H8 |
1.0155 |
2.9700 |
2.0716 |
3.2956 |
3.4440 |
4.3939 |
1.6351 |
| 3.9124 |
3.3936 |
2.2535 |
2.9132 |
2.6559 |
| H9 |
3.4588 |
1.0927 |
2.1593 |
2.7110 |
4.0034 |
2.5992 |
3.6332 |
3.9124 |
| 1.7667 |
2.5054 |
1.7817 |
4.1887 |
| H10 |
2.8016 |
1.0969 |
2.1704 |
2.8445 |
3.7944 |
3.1674 |
2.4762 |
3.3936 |
1.7667 |
| 3.0689 |
1.7785 |
3.7557 |
| H11 |
2.0747 |
2.1504 |
1.0987 |
2.1113 |
2.9146 |
2.8257 |
2.9045 |
2.2535 |
2.5054 |
3.0689 |
| 2.4800 |
2.7482 |
| H12 |
2.8450 |
1.0954 |
2.1719 |
3.4883 |
4.5115 |
3.9206 |
2.8961 |
2.9132 |
1.7817 |
1.7785 |
2.4800 |
| 4.2869 |
| H13 |
1.8514 |
3.5929 |
2.2366 |
1.8485 |
0.9921 |
2.9862 |
2.3670 |
2.6559 |
4.1887 |
3.7557 |
2.7482 |
4.2869 |
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Maximum atom distance is 4.5115Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.710 |
|
N1 |
C3 |
C4 |
108.527 |
|
C2 |
C3 |
C4 |
111.307 |
|
C3 |
C4 |
O5 |
113.260 |
|
C3 |
C4 |
O6 |
123.116 |
|
O5 |
C4 |
O6 |
123.596 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.812 |
|
C2 |
C3 |
H11 |
109.033 |
|
C3 |
N1 |
H7 |
110.348 |
|
C3 |
N1 |
H8 |
111.558 |
|
C3 |
C2 |
H9 |
110.080 |
|
C3 |
C2 |
H10 |
110.707 |
|
C3 |
C2 |
H12 |
110.916 |
|
C4 |
C3 |
H11 |
104.803 |
|
C4 |
O5 |
H13 |
104.140 |
|
H7 |
N1 |
H8 |
107.020 |
|
H9 |
C2 |
H10 |
107.579 |
|
H9 |
C2 |
H12 |
109.035 |
|
H10 |
C2 |
H12 |
108.437 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.