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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7797 |
-0.5388 |
0.0076 |
|
-0.7784 |
0.5403 |
0.0197 |
| O2 |
2.0590 |
-0.3515 |
-0.3575 |
|
-2.0607 |
0.3602 |
-0.3382 |
| O3 |
0.3936 |
-1.5509 |
0.5463 |
|
-0.3861 |
1.5452 |
0.5675 |
| C4 |
-0.0874 |
0.6756 |
-0.3146 |
|
0.0836 |
-0.6720 |
-0.3232 |
| C5 |
-1.5108 |
0.4432 |
0.1884 |
|
1.5112 |
-0.4487 |
0.1721 |
| O6 |
-2.1000 |
-0.6988 |
-0.3821 |
|
2.0987 |
0.6987 |
-0.3892 |
| N7 |
0.4345 |
1.9231 |
0.2250 |
|
-0.4372 |
-1.9246 |
0.2054 |
| H8 |
2.5620 |
-1.1483 |
-0.1305 |
|
-2.5603 |
1.1553 |
-0.0981 |
| H9 |
-0.1202 |
0.7577 |
-1.4080 |
|
0.1082 |
-0.7413 |
-1.4177 |
| H10 |
-1.5005 |
0.3864 |
1.2879 |
|
1.5090 |
-0.4048 |
1.2721 |
| H11 |
-2.1086 |
1.3108 |
-0.0984 |
|
2.1049 |
-1.3141 |
-0.1294 |
| H12 |
-1.6597 |
-1.4781 |
-0.0205 |
|
1.6629 |
1.4746 |
-0.0152 |
| H13 |
1.3329 |
2.1611 |
-0.1814 |
|
-1.3391 |
-2.1559 |
-0.1971 |
| H14 |
0.5435 |
1.8782 |
1.2341 |
|
-0.5387 |
-1.8915 |
1.2158 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
C4 |
C5 |
O6 |
N7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| C1 |
|
1.3435 |
1.2099 |
1.5266 |
2.4987 |
2.9104 |
2.4954 |
1.8888 |
2.1201 |
2.7738 |
3.4314 |
2.6142 |
2.7624 |
2.7206 |
| O2 |
1.3435 |
| 2.2425 |
2.3799 |
3.6977 |
4.1735 |
2.8552 |
0.9693 |
2.6613 |
3.9902 |
4.4944 |
3.9002 |
2.6213 |
3.1307 |
| O3 |
1.2099 |
2.2425 |
| 2.4352 |
2.7806 |
2.7940 |
3.4891 |
2.3070 |
3.0681 |
2.8091 |
3.8557 |
2.1314 |
3.8976 |
3.5007 |
| C4 |
1.5266 |
2.3799 |
2.4352 |
|
1.5275 |
2.4380 |
1.4559 |
3.2218 |
1.0970 |
2.1560 |
2.1297 |
2.6828 |
2.0596 |
2.0598 |
| C5 |
2.4987 |
3.6977 |
2.7806 |
1.5275 |
|
1.4060 |
2.4445 |
4.3844 |
2.1405 |
1.1009 |
1.0919 |
1.9384 |
3.3429 |
2.7153 |
| O6 |
2.9104 |
4.1735 |
2.7940 |
2.4380 |
1.4060 |
| 3.6968 |
4.6904 |
2.6634 |
2.0798 |
2.0295 |
0.9654 |
4.4726 |
4.0300 |
| N7 |
2.4954 |
2.8552 |
3.4891 |
1.4559 |
2.4445 |
3.6968 |
| 3.7532 |
2.0815 |
2.6898 |
2.6357 |
4.0017 |
1.0144 |
1.0160 |
| H8 |
1.8888 |
0.9693 |
2.3070 |
3.2218 |
4.3844 |
4.6904 |
3.7532 |
| 3.5298 |
4.5685 |
5.2786 |
4.2361 |
3.5306 |
3.8854 |
| H9 |
2.1201 |
2.6613 |
3.0681 |
1.0970 |
2.1405 |
2.6634 |
2.0815 |
3.5298 |
| 3.0514 |
2.4444 |
3.0487 |
2.3634 |
2.9456 |
| H10 |
2.7738 |
3.9902 |
2.8091 |
2.1560 |
1.1009 |
2.0798 |
2.6898 |
4.5685 |
3.0514 |
| 1.7737 |
2.2833 |
3.6519 |
2.5311 |
| H11 |
3.4314 |
4.4944 |
3.8557 |
2.1297 |
1.0919 |
2.0295 |
2.6357 |
5.2786 |
2.4444 |
1.7737 |
| 2.8258 |
3.5460 |
3.0218 |
| H12 |
2.6142 |
3.9002 |
2.1314 |
2.6828 |
1.9384 |
0.9654 |
4.0017 |
4.2361 |
3.0487 |
2.2833 |
2.8258 |
| 4.7144 |
4.2063 |
| H13 |
2.7624 |
2.6213 |
3.8976 |
2.0596 |
3.3429 |
4.4726 |
1.0144 |
3.5306 |
2.3634 |
3.6519 |
3.5460 |
4.7144 |
| 1.6452 |
| H14 |
2.7206 |
3.1307 |
3.5007 |
2.0598 |
2.7153 |
4.0300 |
1.0160 |
3.8854 |
2.9456 |
2.5311 |
3.0218 |
4.2063 |
1.6452 |
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Maximum atom distance is 5.2786Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C4 |
C5 |
109.801 |
|
C1 |
C4 |
N7 |
113.560 |
|
O2 |
C1 |
O3 |
122.784 |
|
O2 |
C1 |
C4 |
111.877 |
|
O3 |
C1 |
C4 |
125.328 |
|
C4 |
C5 |
O6 |
112.360 |
|
C5 |
C4 |
N7 |
110.020 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H8 |
108.421 |
|
C1 |
C4 |
H9 |
106.673 |
|
C4 |
C5 |
H10 |
109.149 |
|
C4 |
C5 |
H11 |
107.624 |
|
C4 |
N7 |
H13 |
111.722 |
|
C4 |
N7 |
H14 |
111.640 |
|
C5 |
C4 |
H9 |
108.171 |
|
C5 |
O6 |
H12 |
108.214 |
|
O6 |
C5 |
H10 |
111.545 |
|
O6 |
C5 |
H11 |
108.017 |
|
N7 |
C4 |
H9 |
108.422 |
|
H10 |
C5 |
H11 |
107.969 |
|
H13 |
N7 |
H14 |
108.253 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.