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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 HO2CCHNH2CH2OH (Serine)
1A C1
1910171554
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 INChIKey=MTCFGRXMJLQNBG-UWTATZPHSA-N
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8095 |
-0.5387 |
0.0097 |
|
-0.8081 |
-0.5408 |
-0.0107 |
| O2 |
2.0956 |
-0.3236 |
-0.3823 |
|
-2.0915 |
-0.3348 |
0.3949 |
| O3 |
0.4550 |
-1.5730 |
0.5659 |
|
-0.4555 |
-1.5661 |
-0.5844 |
| C4 |
-0.0992 |
0.6785 |
-0.3094 |
|
0.0999 |
0.6743 |
0.3181 |
| C5 |
-1.5451 |
0.4245 |
0.1920 |
|
1.5423 |
0.4315 |
-0.1987 |
| O6 |
-2.1480 |
-0.7237 |
-0.3938 |
|
2.1531 |
-0.7231 |
0.3659 |
| N7 |
0.4095 |
1.9538 |
0.2333 |
|
-0.4166 |
1.9558 |
-0.2023 |
| H8 |
2.6123 |
-1.1208 |
-0.1510 |
|
-2.6080 |
-1.1301 |
0.1565 |
| H9 |
-0.1355 |
0.7619 |
-1.4095 |
|
0.1450 |
0.7423 |
1.4190 |
| H10 |
-1.5436 |
0.3672 |
1.3009 |
|
1.5319 |
0.3898 |
-1.3081 |
| H11 |
-2.1506 |
1.2970 |
-0.0968 |
|
2.1478 |
1.3015 |
0.0976 |
| H12 |
-1.7040 |
-1.5053 |
-0.0210 |
|
1.7081 |
-1.5007 |
-0.0143 |
| H13 |
1.3127 |
2.1996 |
-0.1766 |
|
-1.3171 |
2.1932 |
0.2184 |
| H14 |
0.5298 |
1.8999 |
1.2483 |
|
-0.5451 |
1.9158 |
-1.2169 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3616 |
1.2267 |
1.5521 |
2.5505 |
2.9907 |
2.5343 |
1.9013 |
2.1445 |
2.8328 |
3.4847 |
2.6931 |
2.7904 |
2.7494 |
| O2 |
1.3616 |
| 2.2697 |
2.4139 |
3.7609 |
4.2625 |
2.8998 |
0.9778 |
2.6854 |
4.0687 |
4.5539 |
3.9955 |
2.6499 |
3.1709 |
| O3 |
1.2267 |
2.2697 |
| 2.4784 |
2.8514 |
2.9015 |
3.5427 |
2.3178 |
3.1149 |
2.8808 |
3.9326 |
2.2384 |
3.9395 |
3.5401 |
| C4 |
1.5521 |
2.4139 |
2.4784 |
|
1.5513 |
2.4841 |
1.4764 |
3.2580 |
1.1039 |
2.1854 |
2.1531 |
2.7254 |
2.0796 |
2.0769 |
| C5 |
2.5505 |
3.7609 |
2.8514 |
1.5513 |
|
1.4231 |
2.4821 |
4.4485 |
2.1600 |
1.1103 |
1.1006 |
1.9481 |
3.3844 |
2.7563 |
| O6 |
2.9907 |
4.2625 |
2.9015 |
2.4841 |
1.4231 |
| 3.7554 |
4.7830 |
2.6998 |
2.1041 |
2.0424 |
0.9732 |
4.5354 |
4.0927 |
| N7 |
2.5343 |
2.8998 |
3.5427 |
1.4764 |
2.4821 |
3.7554 |
| 3.8018 |
2.1015 |
2.7334 |
2.6635 |
4.0616 |
1.0219 |
1.0234 |
| H8 |
1.9013 |
0.9778 |
2.3178 |
3.2580 |
4.4485 |
4.7830 |
3.8018 |
| 3.5608 |
4.6469 |
5.3417 |
4.3353 |
3.5658 |
3.9268 |
| H9 |
2.1445 |
2.6854 |
3.1149 |
1.1039 |
2.1600 |
2.6998 |
2.1015 |
3.5608 |
| 3.0797 |
2.4637 |
3.0868 |
2.3842 |
2.9667 |
| H10 |
2.8328 |
4.0687 |
2.8808 |
2.1854 |
1.1103 |
2.1041 |
2.7334 |
4.6469 |
3.0797 |
| 1.7851 |
2.2977 |
3.7012 |
2.5789 |
| H11 |
3.4847 |
4.5539 |
3.9326 |
2.1531 |
1.1006 |
2.0424 |
2.6635 |
5.3417 |
2.4637 |
1.7851 |
| 2.8387 |
3.5799 |
3.0590 |
| H12 |
2.6931 |
3.9955 |
2.2384 |
2.7254 |
1.9481 |
0.9732 |
4.0616 |
4.3353 |
3.0868 |
2.2977 |
2.8387 |
| 4.7803 |
4.2657 |
| H13 |
2.7904 |
2.6499 |
3.9395 |
2.0796 |
3.3844 |
4.5354 |
1.0219 |
3.5658 |
2.3842 |
3.7012 |
3.5799 |
4.7803 |
| 1.6532 |
| H14 |
2.7494 |
3.1709 |
3.5401 |
2.0769 |
2.7563 |
4.0927 |
1.0234 |
3.9268 |
2.9667 |
2.5789 |
3.0590 |
4.2657 |
1.6532 |
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Maximum atom distance is 5.3417Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.538 |
|
C1 |
C4 |
N7 |
113.587 |
|
O2 |
C1 |
O3 |
122.456 |
|
O2 |
C1 |
C4 |
111.712 |
|
O3 |
C1 |
C4 |
125.821 |
|
C4 |
C5 |
O6 |
113.200 |
|
C5 |
C4 |
N7 |
110.104 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.592 |
|
C1 |
C4 |
H9 |
106.463 |
|
C4 |
C5 |
H10 |
109.270 |
|
C4 |
C5 |
H11 |
107.348 |
|
C4 |
N7 |
H13 |
111.398 |
|
C4 |
N7 |
H14 |
111.072 |
|
C5 |
C4 |
H9 |
107.689 |
|
C5 |
O6 |
H12 |
107.276 |
|
O6 |
C5 |
H10 |
111.718 |
|
O6 |
C5 |
H11 |
107.363 |
|
N7 |
C4 |
H9 |
108.204 |
|
H10 |
C5 |
H11 |
107.685 |
|
H13 |
N7 |
H14 |
107.850 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.