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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
B2PLYP/6-31G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7717 |
-0.5575 |
0.0103 |
|
-0.7702 |
0.5592 |
0.0232 |
| O2 |
2.0838 |
-0.3875 |
-0.3591 |
|
-2.0853 |
0.3973 |
-0.3388 |
| O3 |
0.3583 |
-1.5885 |
0.5549 |
|
-0.3502 |
1.5820 |
0.5780 |
| C4 |
-0.0737 |
0.6800 |
-0.3099 |
|
0.0697 |
-0.6761 |
-0.3192 |
| C5 |
-1.5129 |
0.4809 |
0.1916 |
|
1.5130 |
-0.4870 |
0.1743 |
| O6 |
-2.1480 |
-0.6721 |
-0.3887 |
|
2.1468 |
0.6718 |
-0.3957 |
| N7 |
0.4868 |
1.9333 |
0.2237 |
|
-0.4901 |
-1.9349 |
0.2022 |
| H8 |
2.6424 |
-1.1673 |
-0.1589 |
|
-2.6405 |
1.1758 |
-0.1245 |
| H9 |
-0.1085 |
0.7622 |
-1.4016 |
|
0.0964 |
-0.7442 |
-1.4122 |
| H10 |
-1.5042 |
0.4329 |
1.2916 |
|
1.5125 |
-0.4534 |
1.2749 |
| H11 |
-2.0862 |
1.3612 |
-0.0979 |
|
2.0819 |
-1.3650 |
-0.1307 |
| H12 |
-1.7636 |
-1.4986 |
-0.0431 |
|
1.7670 |
1.4947 |
-0.0366 |
| H13 |
1.3709 |
2.1993 |
-0.2023 |
|
-1.3780 |
-2.1931 |
-0.2208 |
| H14 |
0.5779 |
1.9416 |
1.2381 |
|
-0.5738 |
-1.9561 |
1.2170 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3736 |
1.2371 |
1.5325 |
2.5160 |
2.9491 |
2.5161 |
1.9748 |
2.1236 |
2.7933 |
3.4439 |
2.7049 |
2.8291 |
2.7911 |
| O2 |
1.3736 |
| 2.2924 |
2.4076 |
3.7408 |
4.2414 |
2.8769 |
0.9799 |
2.6860 |
4.0339 |
4.5293 |
4.0170 |
2.6879 |
3.2006 |
| O3 |
1.2371 |
2.2924 |
| 2.4659 |
2.8134 |
2.8305 |
3.5397 |
2.4298 |
3.0938 |
2.8457 |
3.8861 |
2.2063 |
3.9933 |
3.6023 |
| C4 |
1.5325 |
2.4076 |
2.4659 |
|
1.5370 |
2.4773 |
1.4730 |
3.2882 |
1.0954 |
2.1616 |
2.1352 |
2.7701 |
2.0992 |
2.1006 |
| C5 |
2.5160 |
3.7408 |
2.8134 |
1.5370 |
|
1.4385 |
2.4718 |
4.4839 |
2.1424 |
1.1011 |
1.0897 |
2.0091 |
3.3800 |
2.7569 |
| O6 |
2.9491 |
4.2414 |
2.8305 |
2.4773 |
1.4385 |
| 3.7557 |
4.8214 |
2.6912 |
2.1116 |
2.0549 |
0.9749 |
4.5456 |
4.1120 |
| N7 |
2.5161 |
2.8769 |
3.5397 |
1.4730 |
2.4718 |
3.7557 |
| 3.7956 |
2.0899 |
2.7122 |
2.6554 |
4.1126 |
1.0168 |
1.0185 |
| H8 |
1.9748 |
0.9799 |
2.4298 |
3.2882 |
4.4839 |
4.8214 |
3.7956 |
| 3.5825 |
4.6754 |
5.3625 |
4.4199 |
3.5990 |
3.9849 |
| H9 |
2.1236 |
2.6860 |
3.0938 |
1.0954 |
2.1424 |
2.6912 |
2.0899 |
3.5825 |
| 3.0513 |
2.4433 |
3.1138 |
2.3859 |
2.9716 |
| H10 |
2.7933 |
4.0339 |
2.8457 |
2.1616 |
1.1011 |
2.1116 |
2.7122 |
4.6754 |
3.0513 |
| 1.7695 |
2.3621 |
3.6903 |
2.5718 |
| H11 |
3.4439 |
4.5293 |
3.8861 |
2.1352 |
1.0897 |
2.0549 |
2.6554 |
5.3625 |
2.4433 |
1.7695 |
| 2.8785 |
3.5588 |
3.0363 |
| H12 |
2.7049 |
4.0170 |
2.2063 |
2.7701 |
2.0091 |
0.9749 |
4.1126 |
4.4199 |
3.1138 |
2.3621 |
2.8785 |
| 4.8503 |
4.3542 |
| H13 |
2.8291 |
2.6879 |
3.9933 |
2.0992 |
3.3800 |
4.5456 |
1.0168 |
3.5990 |
2.3859 |
3.6903 |
3.5588 |
4.8503 |
| 1.6644 |
| H14 |
2.7911 |
3.2006 |
3.6023 |
2.1006 |
2.7569 |
4.1120 |
1.0185 |
3.9849 |
2.9716 |
2.5718 |
3.0363 |
4.3542 |
1.6644 |
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Maximum atom distance is 5.3625Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.105 |
|
C1 |
C4 |
N7 |
113.668 |
|
O2 |
C1 |
O3 |
122.732 |
|
O2 |
C1 |
C4 |
111.767 |
|
O3 |
C1 |
C4 |
125.490 |
|
C4 |
C5 |
O6 |
112.682 |
|
C5 |
C4 |
N7 |
110.387 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
113.026 |
|
C1 |
C4 |
H9 |
106.641 |
|
C4 |
C5 |
H10 |
108.918 |
|
C4 |
C5 |
H11 |
107.535 |
|
C4 |
N7 |
H13 |
113.684 |
|
C4 |
N7 |
H14 |
113.685 |
|
C5 |
C4 |
H9 |
107.766 |
|
C5 |
O6 |
H12 |
111.248 |
|
O6 |
C5 |
H10 |
111.812 |
|
O6 |
C5 |
H11 |
107.945 |
|
N7 |
C4 |
H9 |
108.020 |
|
H10 |
C5 |
H11 |
107.737 |
|
H13 |
N7 |
H14 |
109.720 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.