|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7840 |
-0.5445 |
0.0011 |
|
-0.7825 |
0.5464 |
0.0138 |
| O2 |
2.0682 |
-0.3406 |
-0.3577 |
|
-2.0698 |
0.3504 |
-0.3381 |
| O3 |
0.4076 |
-1.5652 |
0.5415 |
|
-0.3995 |
1.5591 |
0.5645 |
| C4 |
-0.0907 |
0.6772 |
-0.3102 |
|
0.0867 |
-0.6734 |
-0.3195 |
| C5 |
-1.5235 |
0.4427 |
0.1899 |
|
1.5237 |
-0.4489 |
0.1730 |
| O6 |
-2.1165 |
-0.7013 |
-0.3806 |
|
2.1155 |
0.7008 |
-0.3871 |
| N7 |
0.4366 |
1.9305 |
0.2253 |
|
-0.4400 |
-1.9322 |
0.2036 |
| H8 |
2.5658 |
-1.1396 |
-0.1209 |
|
-2.5636 |
1.1476 |
-0.0874 |
| H9 |
-0.1277 |
0.7634 |
-1.4033 |
|
0.1154 |
-0.7456 |
-1.4139 |
| H10 |
-1.5112 |
0.3944 |
1.2909 |
|
1.5195 |
-0.4148 |
1.2746 |
| H11 |
-2.1229 |
1.3110 |
-0.0946 |
|
2.1187 |
-1.3150 |
-0.1271 |
| H12 |
-1.6502 |
-1.4625 |
-0.0101 |
|
1.6539 |
1.4583 |
-0.0034 |
| H13 |
1.3395 |
2.1514 |
-0.1813 |
|
-1.3464 |
-2.1455 |
-0.1992 |
| H14 |
0.5585 |
1.8729 |
1.2325 |
|
-0.5544 |
-1.8872 |
1.2123 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3488 |
1.2148 |
1.5344 |
2.5169 |
2.9297 |
2.5093 |
1.8825 |
2.1245 |
2.7952 |
3.4499 |
2.6016 |
2.7585 |
2.7223 |
| O2 |
1.3488 |
| 2.2507 |
2.3873 |
3.7167 |
4.2003 |
2.8566 |
0.9706 |
2.6709 |
4.0087 |
4.5124 |
3.8995 |
2.6024 |
3.1157 |
| O3 |
1.2148 |
2.2507 |
| 2.4499 |
2.8079 |
2.8227 |
3.5101 |
2.2974 |
3.0807 |
2.8431 |
3.8833 |
2.1329 |
3.8992 |
3.5101 |
| C4 |
1.5344 |
2.3873 |
2.4499 |
|
1.5356 |
2.4513 |
1.4614 |
3.2240 |
1.0971 |
2.1590 |
2.1396 |
2.6647 |
2.0580 |
2.0569 |
| C5 |
2.5169 |
3.7167 |
2.8079 |
1.5356 |
|
1.4092 |
2.4611 |
4.3958 |
2.1423 |
1.1021 |
1.0928 |
1.9198 |
3.3547 |
2.7326 |
| O6 |
2.9297 |
4.2003 |
2.8227 |
2.4513 |
1.4092 |
| 3.7165 |
4.7099 |
2.6733 |
2.0884 |
2.0325 |
0.9665 |
4.4857 |
4.0478 |
| N7 |
2.5093 |
2.8566 |
3.5101 |
1.4614 |
2.4611 |
3.7165 |
| 3.7522 |
2.0815 |
2.6998 |
2.6528 |
3.9904 |
1.0146 |
1.0162 |
| H8 |
1.8825 |
0.9706 |
2.2974 |
3.2240 |
4.3958 |
4.7099 |
3.7522 |
| 3.5384 |
4.5791 |
5.2905 |
4.2298 |
3.5126 |
3.8647 |
| H9 |
2.1245 |
2.6709 |
3.0807 |
1.0971 |
2.1423 |
2.6733 |
2.0815 |
3.5384 |
| 3.0511 |
2.4481 |
3.0354 |
2.3606 |
2.9409 |
| H10 |
2.7952 |
4.0087 |
2.8431 |
2.1590 |
1.1021 |
2.0884 |
2.6998 |
4.5791 |
3.0511 |
| 1.7703 |
2.2716 |
3.6580 |
2.5442 |
| H11 |
3.4499 |
4.5124 |
3.8833 |
2.1396 |
1.0928 |
2.0325 |
2.6528 |
5.2905 |
2.4481 |
1.7703 |
| 2.8147 |
3.5640 |
3.0442 |
| H12 |
2.6016 |
3.8995 |
2.1329 |
2.6647 |
1.9198 |
0.9665 |
3.9904 |
4.2298 |
3.0354 |
2.2716 |
2.8147 |
| 4.6934 |
4.1890 |
| H13 |
2.7585 |
2.6024 |
3.8992 |
2.0580 |
3.3547 |
4.4857 |
1.0146 |
3.5126 |
2.3606 |
3.6580 |
3.5640 |
4.6934 |
| 1.6390 |
| H14 |
2.7223 |
3.1157 |
3.5101 |
2.0569 |
2.7326 |
4.0478 |
1.0162 |
3.8647 |
2.9409 |
2.5442 |
3.0442 |
4.1890 |
1.6390 |
|
Maximum atom distance is 5.2905Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
110.135 |
|
C1 |
C4 |
N7 |
113.753 |
|
O2 |
C1 |
O3 |
122.706 |
|
O2 |
C1 |
C4 |
111.623 |
|
O3 |
C1 |
C4 |
125.632 |
|
C4 |
C5 |
O6 |
112.629 |
|
C5 |
C4 |
N7 |
110.386 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
107.388 |
|
C1 |
C4 |
H9 |
106.488 |
|
C4 |
C5 |
H10 |
108.759 |
|
C4 |
C5 |
H11 |
107.794 |
|
C4 |
N7 |
H13 |
111.161 |
|
C4 |
N7 |
H14 |
110.965 |
|
C5 |
C4 |
H9 |
107.764 |
|
C5 |
O6 |
H12 |
106.327 |
|
O6 |
C5 |
H10 |
111.939 |
|
O6 |
C5 |
H11 |
107.986 |
|
N7 |
C4 |
H9 |
108.050 |
|
H10 |
C5 |
H11 |
107.523 |
|
H13 |
N7 |
H14 |
107.623 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.