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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/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.8035 |
-0.5583 |
0.0128 |
|
-0.8019 |
0.5601 |
0.0260 |
| O2 |
2.1121 |
-0.3337 |
-0.3720 |
|
-2.1139 |
0.3438 |
-0.3520 |
| O3 |
0.4146 |
-1.6091 |
0.5492 |
|
-0.4062 |
1.6030 |
0.5730 |
| C4 |
-0.0873 |
0.6938 |
-0.3132 |
|
0.0831 |
-0.6899 |
-0.3228 |
| C5 |
-1.5506 |
0.4430 |
0.1932 |
|
1.5508 |
-0.4494 |
0.1759 |
| O6 |
-2.1629 |
-0.7088 |
-0.3980 |
|
2.1617 |
0.7083 |
-0.4048 |
| N7 |
0.4342 |
1.9726 |
0.2347 |
|
-0.4377 |
-1.9743 |
0.2125 |
| H8 |
2.6061 |
-1.1675 |
-0.1340 |
|
-2.6039 |
1.1758 |
-0.0997 |
| H9 |
-0.1114 |
0.7904 |
-1.4143 |
|
0.0988 |
-0.7724 |
-1.4252 |
| H10 |
-1.5358 |
0.3833 |
1.3028 |
|
1.5444 |
-0.4040 |
1.2863 |
| H11 |
-2.1610 |
1.3200 |
-0.0854 |
|
2.1568 |
-1.3243 |
-0.1184 |
| H12 |
-1.6617 |
-1.4659 |
0.0120 |
|
1.6657 |
1.4613 |
0.0186 |
| H13 |
1.3626 |
2.1793 |
-0.1763 |
|
-1.3697 |
-2.1733 |
-0.1942 |
| H14 |
0.5583 |
1.8943 |
1.2612 |
|
-0.5540 |
-1.9090 |
1.2408 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3824 |
1.2423 |
1.5708 |
2.5645 |
2.9984 |
2.5673 |
1.9085 |
2.1663 |
2.8324 |
3.5108 |
2.6270 |
2.8005 |
2.7630 |
| O2 |
1.3824 |
| 2.3145 |
2.4282 |
3.7865 |
4.2914 |
2.9158 |
0.9980 |
2.7007 |
4.0775 |
4.5909 |
3.9587 |
2.6296 |
3.1695 |
| O3 |
1.2423 |
2.3145 |
| 2.5098 |
2.8636 |
2.8898 |
3.5955 |
2.3377 |
3.1449 |
2.8882 |
3.9517 |
2.1495 |
3.9721 |
3.5780 |
| C4 |
1.5708 |
2.4282 |
2.5098 |
|
1.5686 |
2.5065 |
1.4857 |
3.2789 |
1.1056 |
2.1923 |
2.1781 |
2.6924 |
2.0803 |
2.0825 |
| C5 |
2.5645 |
3.7865 |
2.8636 |
1.5686 |
|
1.4321 |
2.5061 |
4.4698 |
2.1854 |
1.1113 |
1.1042 |
1.9207 |
3.4115 |
2.7739 |
| O6 |
2.9984 |
4.2914 |
2.8898 |
2.5065 |
1.4321 |
| 3.7861 |
4.7983 |
2.7367 |
2.1162 |
2.0527 |
0.9962 |
4.5628 |
4.1151 |
| N7 |
2.5673 |
2.9158 |
3.5955 |
1.4857 |
2.5061 |
3.7861 |
| 3.8358 |
2.1011 |
2.7473 |
2.6951 |
4.0330 |
1.0362 |
1.0369 |
| H8 |
1.9085 |
0.9980 |
2.3377 |
3.2789 |
4.4698 |
4.7983 |
3.8358 |
| 3.5857 |
4.6502 |
5.3773 |
4.2808 |
3.5706 |
3.9389 |
| H9 |
2.1663 |
2.7007 |
3.1449 |
1.1056 |
2.1854 |
2.7367 |
2.1011 |
3.5857 |
| 3.0948 |
2.4995 |
3.0869 |
2.3737 |
2.9708 |
| H10 |
2.8324 |
4.0775 |
2.8882 |
2.1923 |
1.1113 |
2.1162 |
2.7473 |
4.6502 |
3.0948 |
| 1.7876 |
2.2586 |
3.7167 |
2.5827 |
| H11 |
3.5108 |
4.5909 |
3.9517 |
2.1781 |
1.1042 |
2.0527 |
2.6951 |
5.3773 |
2.4995 |
1.7876 |
| 2.8319 |
3.6280 |
3.0883 |
| H12 |
2.6270 |
3.9587 |
2.1495 |
2.6924 |
1.9207 |
0.9962 |
4.0330 |
4.2808 |
3.0869 |
2.2586 |
2.8319 |
| 4.7402 |
4.2166 |
| H13 |
2.8005 |
2.6296 |
3.9721 |
2.0803 |
3.4115 |
4.5628 |
1.0362 |
3.5706 |
2.3737 |
3.7167 |
3.6280 |
4.7402 |
| 1.6717 |
| H14 |
2.7630 |
3.1695 |
3.5780 |
2.0825 |
2.7739 |
4.1151 |
1.0369 |
3.9389 |
2.9708 |
2.5827 |
3.0883 |
4.2166 |
1.6717 |
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Maximum atom distance is 5.3773Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.544 |
|
C1 |
C4 |
N7 |
114.234 |
|
O2 |
C1 |
O3 |
123.641 |
|
O2 |
C1 |
C4 |
110.456 |
|
O3 |
C1 |
C4 |
125.900 |
|
C4 |
C5 |
O6 |
113.214 |
|
C5 |
C4 |
N7 |
110.243 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
105.454 |
|
C1 |
C4 |
H9 |
106.781 |
|
C4 |
C5 |
H10 |
108.571 |
|
C4 |
C5 |
H11 |
107.893 |
|
C4 |
N7 |
H13 |
109.871 |
|
C4 |
N7 |
H14 |
110.009 |
|
C5 |
C4 |
H9 |
108.370 |
|
C5 |
O6 |
H12 |
103.077 |
|
O6 |
C5 |
H10 |
112.001 |
|
O6 |
C5 |
H11 |
107.356 |
|
N7 |
C4 |
H9 |
107.442 |
|
H10 |
C5 |
H11 |
107.573 |
|
H13 |
N7 |
H14 |
107.489 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.