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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
B97D3/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.1338 |
1.3098 |
0.0249 |
|
1.2118 |
1.2378 |
0.0316 |
| C2 |
1.4220 |
-1.1907 |
-0.2578 |
|
1.3453 |
-1.2725 |
-0.2775 |
| C3 |
0.6442 |
-0.0399 |
0.3806 |
|
0.6424 |
-0.0831 |
0.3766 |
| C4 |
-0.8680 |
-0.1394 |
0.0590 |
|
-0.8746 |
-0.0867 |
0.0625 |
| O5 |
-1.4371 |
1.0490 |
-0.2282 |
|
-1.3714 |
1.1370 |
-0.2098 |
| O6 |
-1.4858 |
-1.1770 |
0.0924 |
|
-1.5545 |
-1.0849 |
0.0889 |
| H7 |
1.5786 |
1.2999 |
-0.8886 |
|
1.6507 |
1.2101 |
-0.8844 |
| H8 |
1.8206 |
1.6456 |
0.6904 |
|
1.9212 |
1.5242 |
0.6966 |
| H9 |
0.9720 |
-2.1488 |
0.0089 |
|
0.8389 |
-2.2041 |
-0.0178 |
| H10 |
1.4034 |
-1.1031 |
-1.3502 |
|
1.3267 |
-1.1728 |
-1.3688 |
| H11 |
0.7010 |
-0.1307 |
1.4723 |
|
0.6990 |
-0.1883 |
1.4670 |
| H12 |
2.4642 |
-1.1785 |
0.0751 |
|
2.3879 |
-1.3275 |
0.0497 |
| H13 |
-0.6830 |
1.6907 |
-0.1863 |
|
-0.5793 |
1.7310 |
-0.1657 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5329 |
1.4792 |
2.4715 |
2.5964 |
3.6126 |
1.0161 |
1.0135 |
3.4624 |
2.7903 |
2.0874 |
2.8221 |
1.8682 |
| C2 |
2.5329 |
|
1.5286 |
2.5396 |
3.6320 |
2.9289 |
2.5740 |
3.0170 |
1.0917 |
1.0961 |
2.1532 |
1.0941 |
3.5690 |
| C3 |
1.4792 |
1.5286 |
|
1.5491 |
2.4265 |
2.4316 |
2.0686 |
2.0787 |
2.1663 |
2.1684 |
1.0969 |
2.1685 |
2.2533 |
| C4 |
2.4715 |
2.5396 |
1.5491 |
|
1.3485 |
1.2081 |
2.9925 |
3.2883 |
2.7250 |
2.8414 |
2.1116 |
3.4905 |
1.8556 |
| O5 |
2.5964 |
3.6320 |
2.4265 |
1.3485 |
| 2.2494 |
3.0973 |
3.4369 |
4.0106 |
3.7360 |
2.9757 |
4.5026 |
0.9911 |
| O6 |
3.6126 |
2.9289 |
2.4316 |
1.2081 |
2.2494 |
| 4.0605 |
4.3883 |
2.6442 |
3.2301 |
2.7895 |
3.9501 |
2.9909 |
| H7 |
1.0161 |
2.5740 |
2.0686 |
2.9925 |
3.0973 |
4.0605 |
| 1.6344 |
3.6148 |
2.4532 |
2.8966 |
2.8028 |
2.4001 |
| H8 |
1.0135 |
3.0170 |
2.0787 |
3.2883 |
3.4369 |
4.3883 |
1.6344 |
| 3.9474 |
3.4486 |
2.2405 |
2.9612 |
2.6530 |
| H9 |
3.4624 |
1.0917 |
2.1663 |
2.7250 |
4.0106 |
2.6442 |
3.6148 |
3.9474 |
| 1.7683 |
2.5075 |
1.7812 |
4.1855 |
| H10 |
2.7903 |
1.0961 |
2.1684 |
2.8414 |
3.7360 |
3.2301 |
2.4532 |
3.4486 |
1.7683 |
| 3.0667 |
1.7783 |
3.6759 |
| H11 |
2.0874 |
2.1532 |
1.0969 |
2.1116 |
2.9757 |
2.7895 |
2.8966 |
2.2405 |
2.5075 |
3.0667 |
| 2.4817 |
2.8255 |
| H12 |
2.8221 |
1.0941 |
2.1685 |
3.4905 |
4.5026 |
3.9501 |
2.8028 |
2.9612 |
1.7812 |
1.7783 |
2.4817 |
| 4.2668 |
| H13 |
1.8682 |
3.5690 |
2.2533 |
1.8556 |
0.9911 |
2.9909 |
2.4001 |
2.6530 |
4.1855 |
3.6759 |
2.8255 |
4.2668 |
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Maximum atom distance is 4.5026Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
114.712 |
|
N1 |
C3 |
C4 |
109.378 |
|
C2 |
C3 |
C4 |
111.205 |
|
C3 |
C4 |
O5 |
113.552 |
|
C3 |
C4 |
O6 |
123.274 |
|
O5 |
C4 |
O6 |
123.154 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
107.314 |
|
C2 |
C3 |
H11 |
109.082 |
|
C3 |
N1 |
H7 |
110.618 |
|
C3 |
N1 |
H8 |
111.640 |
|
C3 |
C2 |
H9 |
110.419 |
|
C3 |
C2 |
H10 |
110.326 |
|
C3 |
C2 |
H12 |
110.446 |
|
C4 |
C3 |
H11 |
104.587 |
|
C4 |
O5 |
H13 |
103.913 |
|
H7 |
N1 |
H8 |
107.269 |
|
H9 |
C2 |
H10 |
107.855 |
|
H9 |
C2 |
H12 |
109.155 |
|
H10 |
C2 |
H12 |
108.575 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.