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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
HF/6-311+G(3df,2p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
1.0753 |
1.3516 |
-0.0423 |
|
-0.9806 |
1.4222 |
-0.0256 |
| C2 |
1.4740 |
-1.1239 |
-0.1884 |
|
-1.5483 |
-1.0189 |
-0.1895 |
| C3 |
0.6382 |
0.0234 |
0.3671 |
|
-0.6333 |
0.0638 |
0.3707 |
| C4 |
-0.8484 |
-0.1699 |
0.0495 |
|
0.8350 |
-0.2279 |
0.0436 |
| O5 |
-1.5316 |
0.9392 |
-0.1393 |
|
1.5915 |
0.8335 |
-0.1399 |
| O6 |
-1.3579 |
-1.2318 |
0.0177 |
|
1.2706 |
-1.3218 |
0.0005 |
| H7 |
1.3949 |
1.3594 |
-0.9891 |
|
-1.3034 |
1.4597 |
-0.9706 |
| H8 |
1.8175 |
1.6896 |
0.5304 |
|
-1.6952 |
1.8053 |
0.5537 |
| H9 |
1.0969 |
-2.0752 |
0.1551 |
|
-1.2354 |
-1.9966 |
0.1443 |
| H10 |
1.4491 |
-1.1259 |
-1.2730 |
|
-1.5288 |
-1.0135 |
-1.2743 |
| H11 |
0.6804 |
-0.0055 |
1.4514 |
|
-0.6722 |
0.0288 |
1.4550 |
| H12 |
2.5044 |
-1.0164 |
0.1287 |
|
-2.5674 |
-0.8439 |
0.1340 |
| H13 |
-0.9375 |
1.6765 |
-0.1042 |
|
1.0494 |
1.6094 |
-0.0958 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| N1 |
| 2.5116 |
1.4570 |
2.4544 |
2.6411 |
3.5494 |
0.9992 |
0.9965 |
3.4325 |
2.7914 |
2.0564 |
2.7710 |
2.0399 |
| C2 |
2.5116 |
|
1.5243 |
2.5219 |
3.6459 |
2.8414 |
2.6103 |
2.9241 |
1.0794 |
1.0849 |
2.1377 |
1.0835 |
3.6966 |
| C3 |
1.4570 |
1.5243 |
|
1.5324 |
2.4090 |
2.3837 |
2.0486 |
2.0479 |
2.1585 |
2.1607 |
1.0855 |
2.1496 |
2.3320 |
| C4 |
2.4544 |
2.5219 |
1.5324 |
|
1.3163 |
1.1782 |
2.9068 |
3.2857 |
2.7249 |
2.8180 |
2.0808 |
3.4589 |
1.8550 |
| O5 |
2.6411 |
3.6459 |
2.4090 |
1.3163 |
| 2.1836 |
3.0762 |
3.4968 |
4.0102 |
3.7993 |
2.8837 |
4.4928 |
0.9475 |
| O6 |
3.5494 |
2.8414 |
2.3837 |
1.1782 |
2.1836 |
| 3.9122 |
4.3452 |
2.5992 |
3.0913 |
2.7774 |
3.8699 |
2.9411 |
| H7 |
0.9992 |
2.6103 |
2.0486 |
2.9068 |
3.0762 |
3.9122 |
| 1.6113 |
3.6323 |
2.5020 |
2.8861 |
2.8504 |
2.5147 |
| H8 |
0.9965 |
2.9241 |
2.0479 |
3.2857 |
3.4968 |
4.3452 |
1.6113 |
| 3.8515 |
3.3638 |
2.2394 |
2.8206 |
2.8272 |
| H9 |
3.4325 |
1.0794 |
2.1585 |
2.7249 |
4.0102 |
2.5992 |
3.6323 |
3.8515 |
| 1.7507 |
2.4774 |
1.7616 |
4.2757 |
| H10 |
2.7914 |
1.0849 |
2.1607 |
2.8180 |
3.7993 |
3.0913 |
2.5020 |
3.3638 |
1.7507 |
| 3.0445 |
1.7580 |
3.8620 |
| H11 |
2.0564 |
2.1377 |
1.0855 |
2.0808 |
2.8837 |
2.7774 |
2.8861 |
2.2394 |
2.4774 |
3.0445 |
| 2.4695 |
2.8048 |
| H12 |
2.7710 |
1.0835 |
2.1496 |
3.4589 |
4.4928 |
3.8699 |
2.8504 |
2.8206 |
1.7616 |
1.7580 |
2.4695 |
| 4.3764 |
| H13 |
2.0399 |
3.6966 |
2.3320 |
1.8550 |
0.9475 |
2.9411 |
2.5147 |
2.8272 |
4.2757 |
3.8620 |
2.8048 |
4.3764 |
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Maximum atom distance is 4.4928Å
between atoms O5 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
C2 |
114.784 |
|
N1 |
C3 |
C4 |
110.352 |
|
C2 |
C3 |
C4 |
111.189 |
|
C3 |
C4 |
O5 |
115.277 |
|
C3 |
C4 |
O6 |
122.601 |
|
O5 |
C4 |
O6 |
122.079 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C3 |
H11 |
107.055 |
|
C2 |
C3 |
H11 |
108.827 |
|
C3 |
N1 |
H7 |
111.673 |
|
C3 |
N1 |
H8 |
111.789 |
|
C3 |
C2 |
H9 |
110.839 |
|
C3 |
C2 |
H10 |
110.680 |
|
C3 |
C2 |
H12 |
109.882 |
|
C4 |
C3 |
H11 |
103.972 |
|
C4 |
O5 |
H13 |
108.963 |
|
H7 |
N1 |
H8 |
107.681 |
|
H9 |
C2 |
H10 |
107.971 |
|
H9 |
C2 |
H12 |
109.063 |
|
H10 |
C2 |
H12 |
108.339 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.