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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
MP2=FULL/6-31G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7665 |
-0.5499 |
0.0026 |
|
-0.7655 |
0.5510 |
0.0156 |
| O2 |
2.0511 |
-0.3515 |
-0.3638 |
|
-2.0532 |
0.3596 |
-0.3438 |
| O3 |
0.3711 |
-1.5672 |
0.5478 |
|
-0.3643 |
1.5603 |
0.5714 |
| C4 |
-0.0812 |
0.6750 |
-0.3105 |
|
0.0777 |
-0.6710 |
-0.3201 |
| C5 |
-1.5012 |
0.4587 |
0.1927 |
|
1.5018 |
-0.4636 |
0.1754 |
| O6 |
-2.1048 |
-0.6744 |
-0.3887 |
|
2.1030 |
0.6762 |
-0.3953 |
| N7 |
0.4581 |
1.9134 |
0.2304 |
|
-0.4596 |
-1.9155 |
0.2083 |
| H8 |
2.5354 |
-1.1567 |
-0.1268 |
|
-2.5343 |
1.1623 |
-0.0925 |
| H9 |
-0.1194 |
0.7648 |
-1.3980 |
|
0.1078 |
-0.7463 |
-1.4089 |
| H10 |
-1.4811 |
0.4021 |
1.2873 |
|
1.4899 |
-0.4216 |
1.2708 |
| H11 |
-2.0882 |
1.3302 |
-0.0857 |
|
2.0852 |
-1.3323 |
-0.1190 |
| H12 |
-1.6449 |
-1.4371 |
-0.0193 |
|
1.6471 |
1.4347 |
-0.0124 |
| H13 |
1.3632 |
2.1123 |
-0.1744 |
|
-1.3680 |
-2.1076 |
-0.1924 |
| H14 |
0.5843 |
1.8326 |
1.2319 |
|
-0.5782 |
-1.8480 |
1.2117 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3506 |
1.2200 |
1.5222 |
2.4891 |
2.9004 |
2.4929 |
1.8746 |
2.1154 |
2.7583 |
3.4193 |
2.5695 |
2.7340 |
2.6871 |
| O2 |
1.3506 |
| 2.2653 |
2.3671 |
3.6858 |
4.1685 |
2.8320 |
0.9690 |
2.6509 |
3.9712 |
4.4765 |
3.8675 |
2.5651 |
3.0770 |
| O3 |
1.2200 |
2.2653 |
| 2.4431 |
2.7813 |
2.7935 |
3.4961 |
2.3039 |
3.0766 |
2.8028 |
3.8528 |
2.0982 |
3.8788 |
3.4745 |
| C4 |
1.5222 |
2.3671 |
2.4431 |
|
1.5220 |
2.4336 |
1.4549 |
3.1993 |
1.0919 |
2.1418 |
2.1232 |
2.6441 |
2.0422 |
2.0400 |
| C5 |
2.4891 |
3.6858 |
2.7813 |
1.5220 |
|
1.4094 |
2.4406 |
4.3596 |
2.1292 |
1.0962 |
1.0870 |
1.9131 |
3.3277 |
2.7050 |
| O6 |
2.9004 |
4.1685 |
2.7935 |
2.4336 |
1.4094 |
| 3.6944 |
4.6725 |
2.6518 |
2.0873 |
2.0275 |
0.9642 |
4.4541 |
4.0178 |
| N7 |
2.4929 |
2.8320 |
3.4961 |
1.4549 |
2.4406 |
3.6944 |
| 3.7240 |
2.0747 |
2.6761 |
2.6313 |
3.9637 |
1.0112 |
1.0126 |
| H8 |
1.8746 |
0.9690 |
2.3039 |
3.1993 |
4.3596 |
4.6725 |
3.7240 |
| 3.5152 |
4.5345 |
5.2501 |
4.1911 |
3.4732 |
3.8196 |
| H9 |
2.1154 |
2.6509 |
3.0766 |
1.0919 |
2.1292 |
2.6518 |
2.0747 |
3.5152 |
| 3.0326 |
2.4326 |
3.0127 |
2.3476 |
2.9243 |
| H10 |
2.7583 |
3.9712 |
2.8028 |
2.1418 |
1.0962 |
2.0873 |
2.6761 |
4.5345 |
3.0326 |
| 1.7649 |
2.2621 |
3.6264 |
2.5130 |
| H11 |
3.4193 |
4.4765 |
3.8528 |
2.1232 |
1.0870 |
2.0275 |
2.6313 |
5.2501 |
2.4326 |
1.7649 |
| 2.8034 |
3.5400 |
3.0217 |
| H12 |
2.5695 |
3.8675 |
2.0982 |
2.6441 |
1.9131 |
0.9642 |
3.9637 |
4.1911 |
3.0127 |
2.2621 |
2.8034 |
| 4.6552 |
4.1504 |
| H13 |
2.7340 |
2.5651 |
3.8788 |
2.0422 |
3.3277 |
4.4541 |
1.0112 |
3.4732 |
2.3476 |
3.6264 |
3.5400 |
4.6552 |
| 1.6317 |
| H14 |
2.6871 |
3.0770 |
3.4745 |
2.0400 |
2.7050 |
4.0178 |
1.0126 |
3.8196 |
2.9243 |
2.5130 |
3.0217 |
4.1504 |
1.6317 |
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Maximum atom distance is 5.2501Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.704 |
|
C1 |
C4 |
N7 |
113.706 |
|
O2 |
C1 |
O3 |
123.504 |
|
O2 |
C1 |
C4 |
110.834 |
|
O3 |
C1 |
C4 |
125.625 |
|
C4 |
C5 |
O6 |
112.178 |
|
C5 |
C4 |
N7 |
110.114 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
106.676 |
|
C1 |
C4 |
H9 |
106.892 |
|
C4 |
C5 |
H10 |
108.685 |
|
C4 |
C5 |
H11 |
107.768 |
|
C4 |
N7 |
H13 |
110.510 |
|
C4 |
N7 |
H14 |
110.244 |
|
C5 |
C4 |
H9 |
107.954 |
|
C5 |
O6 |
H12 |
105.885 |
|
O6 |
C5 |
H10 |
112.224 |
|
O6 |
C5 |
H11 |
107.922 |
|
N7 |
C4 |
H9 |
108.260 |
|
H10 |
C5 |
H11 |
107.880 |
|
H13 |
N7 |
H14 |
107.463 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.