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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
B3LYP/6-311G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0667 |
1.3569 |
-0.0361 |
|
-0.9788 |
1.4220 |
-0.0203 |
| C2 |
1.4761 |
-1.1465 |
-0.1966 |
|
-1.5467 |
-1.0492 |
-0.1969 |
| C3 |
0.6457 |
0.0026 |
0.3731 |
|
-0.6424 |
0.0406 |
0.3767 |
| C4 |
-0.8580 |
-0.1716 |
0.0533 |
|
0.8456 |
-0.2259 |
0.0473 |
| O5 |
-1.4970 |
0.9885 |
-0.1503 |
|
1.5558 |
0.8929 |
-0.1512 |
| O6 |
-1.4047 |
-1.2407 |
0.0227 |
|
1.3234 |
-1.3272 |
0.0060 |
| H7 |
1.4120 |
1.3529 |
-0.9913 |
|
-1.3285 |
1.4471 |
-0.9736 |
| H8 |
1.8100 |
1.7131 |
0.5525 |
|
-1.6951 |
1.8199 |
0.5749 |
| H9 |
1.0659 |
-2.1056 |
0.1193 |
|
-1.1964 |
-2.0348 |
0.1098 |
| H10 |
1.4652 |
-1.1293 |
-1.2911 |
|
-1.5402 |
-1.0244 |
-1.2912 |
| H11 |
0.7018 |
-0.0262 |
1.4677 |
|
-0.6947 |
0.0070 |
1.4713 |
| H12 |
2.5143 |
-1.0785 |
0.1382 |
|
-2.5768 |
-0.9183 |
0.1441 |
| H13 |
-0.8055 |
1.6852 |
-0.1017 |
|
0.9100 |
1.6316 |
-0.0938 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5418 |
1.4761 |
2.4594 |
2.5925 |
3.5859 |
1.0157 |
1.0128 |
3.4660 |
2.8134 |
2.0755 |
2.8386 |
1.9018 |
| C2 |
2.5418 |
|
1.5279 |
2.5418 |
3.6605 |
2.8907 |
2.6234 |
2.9748 |
1.0900 |
1.0946 |
2.1505 |
1.0930 |
3.6377 |
| C3 |
1.4761 |
1.5279 |
|
1.5472 |
2.4160 |
2.4234 |
2.0669 |
2.0769 |
2.1646 |
2.1731 |
1.0964 |
2.1715 |
2.2722 |
| C4 |
2.4594 |
2.5418 |
1.5472 |
|
1.3400 |
1.2012 |
2.9271 |
3.3044 |
2.7287 |
2.8499 |
2.1106 |
3.4931 |
1.8639 |
| O5 |
2.5925 |
3.6605 |
2.4160 |
1.3400 |
| 2.2378 |
3.0499 |
3.4576 |
4.0267 |
3.8159 |
2.9124 |
4.5217 |
0.9828 |
| O6 |
3.5859 |
2.8907 |
2.4234 |
1.2012 |
2.2378 |
| 3.9609 |
4.3977 |
2.6194 |
3.1583 |
2.8285 |
3.9241 |
2.9892 |
| H7 |
1.0157 |
2.6234 |
2.0669 |
2.9271 |
3.0499 |
3.9609 |
| 1.6344 |
3.6489 |
2.5008 |
2.9074 |
2.8987 |
2.4123 |
| H8 |
1.0128 |
2.9748 |
2.0769 |
3.3044 |
3.4576 |
4.3977 |
1.6344 |
| 3.9145 |
3.4054 |
2.2563 |
2.9087 |
2.6962 |
| H9 |
3.4660 |
1.0900 |
2.1646 |
2.7287 |
4.0267 |
2.6194 |
3.6489 |
3.9145 |
| 1.7612 |
2.5049 |
1.7758 |
4.2333 |
| H10 |
2.8134 |
1.0946 |
2.1731 |
2.8499 |
3.8159 |
3.1583 |
2.5008 |
3.4054 |
1.7612 |
| 3.0676 |
1.7737 |
3.8068 |
| H11 |
2.0755 |
2.1505 |
1.0964 |
2.1106 |
2.9124 |
2.8285 |
2.9074 |
2.2563 |
2.5049 |
3.0676 |
| 2.4820 |
2.7684 |
| H12 |
2.8386 |
1.0930 |
2.1715 |
3.4931 |
4.5217 |
3.9241 |
2.8987 |
2.9087 |
1.7758 |
1.7737 |
2.4820 |
| 4.3263 |
| H13 |
1.9018 |
3.6377 |
2.2722 |
1.8639 |
0.9828 |
2.9892 |
2.4123 |
2.6962 |
4.2333 |
3.8068 |
2.7684 |
4.3263 |
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Maximum atom distance is 4.5217Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
115.574 |
|
N1 |
C3 |
C4 |
108.851 |
|
C2 |
C3 |
C4 |
111.497 |
|
C3 |
C4 |
O5 |
113.419 |
|
C3 |
C4 |
O6 |
123.217 |
|
O5 |
C4 |
O6 |
123.341 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
106.635 |
|
C2 |
C3 |
H11 |
108.951 |
|
C3 |
N1 |
H7 |
110.732 |
|
C3 |
N1 |
H8 |
111.766 |
|
C3 |
C2 |
H9 |
110.435 |
|
C3 |
C2 |
H10 |
110.832 |
|
C3 |
C2 |
H12 |
110.807 |
|
C4 |
C3 |
H11 |
104.661 |
|
C4 |
O5 |
H13 |
105.704 |
|
H7 |
N1 |
H8 |
107.359 |
|
H9 |
C2 |
H10 |
107.451 |
|
H9 |
C2 |
H12 |
108.871 |
|
H10 |
C2 |
H12 |
108.345 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.