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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 |
0.7750 |
-0.5470 |
0.0008 |
|
0.7752 |
-0.5465 |
-0.0127 |
| O2 |
2.0613 |
-0.3472 |
-0.3566 |
|
2.0586 |
-0.3410 |
-0.3775 |
| O3 |
0.3891 |
-1.5672 |
0.5405 |
|
0.3942 |
-1.5742 |
0.5162 |
| C4 |
-0.0866 |
0.6780 |
-0.3115 |
|
-0.0894 |
0.6821 |
-0.3016 |
| C5 |
-1.5144 |
0.4512 |
0.1906 |
|
-1.5131 |
0.4476 |
0.2086 |
| O6 |
-2.1082 |
-0.6917 |
-0.3821 |
|
-2.1108 |
-0.6878 |
-0.3748 |
| N7 |
0.4462 |
1.9258 |
0.2269 |
|
0.4470 |
1.9229 |
0.2493 |
| H8 |
2.5525 |
-1.1532 |
-0.1188 |
|
2.5520 |
-1.1499 |
-0.1545 |
| H9 |
-0.1239 |
0.7682 |
-1.4026 |
|
-0.1354 |
0.7869 |
-1.3911 |
| H10 |
-1.5019 |
0.3994 |
1.2897 |
|
-1.4919 |
0.3811 |
1.3068 |
| H11 |
-2.1122 |
1.3178 |
-0.0953 |
|
-2.1136 |
1.3177 |
-0.0608 |
| H12 |
-1.6423 |
-1.4539 |
-0.0080 |
|
-1.6416 |
-1.4547 |
-0.0147 |
| H13 |
1.3512 |
2.1388 |
-0.1798 |
|
1.3487 |
2.1418 |
-0.1616 |
| H14 |
0.5714 |
1.8582 |
1.2332 |
|
0.5802 |
1.8417 |
1.2536 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3500 |
1.2170 |
1.5298 |
2.5047 |
2.9121 |
2.5048 |
1.8818 |
2.1230 |
2.7823 |
3.4384 |
2.5818 |
2.7528 |
2.7102 |
| O2 |
1.3500 |
| 2.2560 |
2.3804 |
3.7044 |
4.1838 |
2.8488 |
0.9733 |
2.6671 |
3.9956 |
4.5010 |
3.8811 |
2.5914 |
3.1001 |
| O3 |
1.2170 |
2.2560 |
| 2.4481 |
2.7964 |
2.8026 |
3.5076 |
2.2992 |
3.0811 |
2.8294 |
3.8710 |
2.1072 |
3.8960 |
3.4995 |
| C4 |
1.5298 |
2.3804 |
2.4481 |
|
1.5304 |
2.4429 |
1.4597 |
3.2179 |
1.0955 |
2.1552 |
2.1353 |
2.6566 |
2.0539 |
2.0523 |
| C5 |
2.5047 |
3.7044 |
2.7964 |
1.5304 |
|
1.4095 |
2.4535 |
4.3828 |
2.1383 |
1.1005 |
1.0910 |
1.9197 |
3.3462 |
2.7235 |
| O6 |
2.9121 |
4.1838 |
2.8026 |
2.4429 |
1.4095 |
| 3.7077 |
4.6908 |
2.6665 |
2.0865 |
2.0299 |
0.9685 |
4.4744 |
4.0362 |
| N7 |
2.5048 |
2.8488 |
3.5076 |
1.4597 |
2.4535 |
3.7077 |
| 3.7465 |
2.0786 |
2.6935 |
2.6494 |
3.9799 |
1.0148 |
1.0163 |
| H8 |
1.8818 |
0.9733 |
2.2992 |
3.2179 |
4.3828 |
4.6908 |
3.7465 |
| 3.5359 |
4.5643 |
5.2788 |
4.2070 |
3.5048 |
3.8497 |
| H9 |
2.1230 |
2.6671 |
3.0811 |
1.0955 |
2.1383 |
2.6665 |
2.0786 |
3.5359 |
| 3.0469 |
2.4423 |
3.0312 |
2.3558 |
2.9358 |
| H10 |
2.7823 |
3.9956 |
2.8294 |
2.1552 |
1.1005 |
2.0865 |
2.6935 |
4.5643 |
3.0469 |
| 1.7703 |
2.2669 |
3.6504 |
2.5357 |
| H11 |
3.4384 |
4.5010 |
3.8710 |
2.1353 |
1.0910 |
2.0299 |
2.6494 |
5.2788 |
2.4423 |
1.7703 |
| 2.8126 |
3.5605 |
3.0428 |
| H12 |
2.5818 |
3.8811 |
2.1072 |
2.6566 |
1.9197 |
0.9685 |
3.9799 |
4.2070 |
3.0312 |
2.2669 |
2.8126 |
| 4.6795 |
4.1726 |
| H13 |
2.7528 |
2.5914 |
3.8960 |
2.0539 |
3.3462 |
4.4744 |
1.0148 |
3.5048 |
2.3558 |
3.6504 |
3.5605 |
4.6795 |
| 1.6381 |
| H14 |
2.7102 |
3.1001 |
3.4995 |
2.0523 |
2.7235 |
4.0362 |
1.0163 |
3.8497 |
2.9358 |
2.5357 |
3.0428 |
4.1726 |
1.6381 |
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Maximum atom distance is 5.2788Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.862 |
|
C1 |
C4 |
N7 |
113.806 |
|
O2 |
C1 |
O3 |
122.930 |
|
O2 |
C1 |
C4 |
111.350 |
|
O3 |
C1 |
C4 |
125.680 |
|
C4 |
C5 |
O6 |
112.329 |
|
C5 |
C4 |
N7 |
110.256 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.071 |
|
C1 |
C4 |
H9 |
106.764 |
|
C4 |
C5 |
H10 |
108.912 |
|
C4 |
C5 |
H11 |
107.914 |
|
C4 |
N7 |
H13 |
110.921 |
|
C4 |
N7 |
H14 |
110.687 |
|
C5 |
C4 |
H9 |
107.890 |
|
C5 |
O6 |
H12 |
106.172 |
|
O6 |
C5 |
H10 |
111.869 |
|
O6 |
C5 |
H11 |
107.865 |
|
N7 |
C4 |
H9 |
108.025 |
|
H10 |
C5 |
H11 |
107.771 |
|
H13 |
N7 |
H14 |
107.512 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.