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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
M06-2X/3-21G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7089 |
-0.6146 |
-0.0563 |
|
-0.7085 |
0.6162 |
-0.0438 |
| O2 |
2.0563 |
-0.4037 |
0.0193 |
|
-2.0556 |
0.4062 |
0.0392 |
| O3 |
0.2100 |
-1.7253 |
0.1186 |
|
-0.2067 |
1.7240 |
0.1404 |
| C4 |
-0.0557 |
0.6695 |
-0.3617 |
|
0.0520 |
-0.6652 |
-0.3700 |
| C5 |
-1.4313 |
0.5856 |
0.3283 |
|
1.4329 |
-0.5913 |
0.3109 |
| O6 |
-2.2065 |
-0.5136 |
-0.1877 |
|
2.2057 |
0.5128 |
-0.1979 |
| N7 |
0.6423 |
1.8898 |
0.0203 |
|
-0.6448 |
-1.8891 |
0.0028 |
| H8 |
2.5216 |
-1.2632 |
0.2031 |
|
-2.5183 |
1.2640 |
0.2365 |
| H9 |
-0.2506 |
0.6805 |
-1.4402 |
|
0.2391 |
-0.6639 |
-1.4499 |
| H10 |
-1.2758 |
0.5265 |
1.4170 |
|
1.2855 |
-0.5448 |
1.4013 |
| H11 |
-1.9700 |
1.5059 |
0.1048 |
|
1.9686 |
-1.5096 |
0.0726 |
| H12 |
-1.6598 |
-1.3337 |
-0.0388 |
|
1.6614 |
1.3318 |
-0.0353 |
| H13 |
1.5240 |
2.0102 |
-0.4807 |
|
-1.5304 |
-2.0023 |
-0.4931 |
| H14 |
0.8038 |
1.9425 |
1.0291 |
|
-0.7989 |
-1.9534 |
1.0121 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3659 |
1.2301 |
1.5254 |
2.4838 |
2.9201 |
2.5065 |
1.9426 |
2.1245 |
2.7225 |
3.4204 |
2.4756 |
2.7810 |
2.7796 |
| O2 |
1.3659 |
| 2.2728 |
2.3995 |
3.6384 |
4.2692 |
2.6944 |
0.9945 |
2.9373 |
3.7313 |
4.4570 |
3.8312 |
2.5219 |
2.8449 |
| O3 |
1.2301 |
2.2728 |
| 2.4568 |
2.8422 |
2.7205 |
3.6422 |
2.3589 |
2.9034 |
2.9940 |
3.8978 |
1.9169 |
4.0049 |
3.8255 |
| C4 |
1.5254 |
2.3995 |
2.4568 |
|
1.5413 |
2.4609 |
1.4568 |
3.2705 |
1.0960 |
2.1617 |
2.1406 |
2.5866 |
2.0753 |
2.0721 |
| C5 |
2.4838 |
3.6384 |
2.8422 |
1.5413 |
|
1.4406 |
2.4690 |
4.3657 |
2.1286 |
1.1013 |
1.0895 |
1.9674 |
3.3791 |
2.7070 |
| O6 |
2.9201 |
4.2692 |
2.7205 |
2.4609 |
1.4406 |
| 3.7330 |
4.8030 |
2.6115 |
2.1267 |
2.0542 |
0.9968 |
4.5135 |
4.0712 |
| N7 |
2.5065 |
2.6944 |
3.6422 |
1.4568 |
2.4690 |
3.7330 |
| 3.6751 |
2.0959 |
2.7366 |
2.6417 |
3.9616 |
1.0212 |
1.0230 |
| H8 |
1.9426 |
0.9945 |
2.3589 |
3.2705 |
4.3657 |
4.8030 |
3.6751 |
| 3.7635 |
4.3700 |
5.2775 |
4.1890 |
3.4896 |
3.7296 |
| H9 |
2.1245 |
2.9373 |
2.9034 |
1.0960 |
2.1286 |
2.6115 |
2.0959 |
3.7635 |
| 3.0395 |
2.4545 |
2.8297 |
2.4162 |
2.9668 |
| H10 |
2.7225 |
3.7313 |
2.9940 |
2.1617 |
1.1013 |
2.1267 |
2.7366 |
4.3700 |
3.0395 |
| 1.7784 |
2.3931 |
3.6935 |
2.5457 |
| H11 |
3.4204 |
4.4570 |
3.8978 |
2.1406 |
1.0895 |
2.0542 |
2.6417 |
5.2775 |
2.4545 |
1.7784 |
| 2.8601 |
3.5785 |
2.9561 |
| H12 |
2.4756 |
3.8312 |
1.9169 |
2.5866 |
1.9674 |
0.9968 |
3.9616 |
4.1890 |
2.8297 |
2.3931 |
2.8601 |
| 4.6383 |
4.2359 |
| H13 |
2.7810 |
2.5219 |
4.0049 |
2.0753 |
3.3791 |
4.5135 |
1.0212 |
3.4896 |
2.4162 |
3.6935 |
3.5785 |
4.6383 |
| 1.6742 |
| H14 |
2.7796 |
2.8449 |
3.8255 |
2.0721 |
2.7070 |
4.0712 |
1.0230 |
3.7296 |
2.9668 |
2.5457 |
2.9561 |
4.2359 |
1.6742 |
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Maximum atom distance is 5.2775Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
108.176 |
|
C1 |
C4 |
N7 |
114.364 |
|
O2 |
C1 |
O3 |
122.123 |
|
O2 |
C1 |
C4 |
112.057 |
|
O3 |
C1 |
C4 |
125.819 |
|
C4 |
C5 |
O6 |
111.184 |
|
C5 |
C4 |
N7 |
110.841 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
109.771 |
|
C1 |
C4 |
H9 |
107.141 |
|
C4 |
C5 |
H10 |
108.631 |
|
C4 |
C5 |
H11 |
107.666 |
|
C4 |
N7 |
H13 |
112.564 |
|
C4 |
N7 |
H14 |
112.168 |
|
C5 |
C4 |
H9 |
106.399 |
|
C5 |
O6 |
H12 |
106.213 |
|
O6 |
C5 |
H10 |
112.899 |
|
O6 |
C5 |
H11 |
107.758 |
|
N7 |
C4 |
H9 |
109.559 |
|
H10 |
C5 |
H11 |
108.539 |
|
H13 |
N7 |
H14 |
109.964 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.