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	hartrees
Energy at 0K	-398.049437
Energy at 298.15K
HF Energy	-396.790856
Nuclear repulsion energy	324.255071

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	-0.533	0.019
O2	2.073	-0.332	-0.394
O3	0.438	-1.547	0.582
C4	-0.094	0.670	-0.309
C5	-1.525	0.423	0.192
O6	-2.124	-0.716	-0.401
N7	0.408	1.935	0.233
H8	2.582	-1.123	-0.166
H9	-0.127	0.752	-1.409
H10	-1.516	0.354	1.298
H11	-2.131	1.297	-0.087
H12	-1.676	-1.494	-0.052
H13	1.311	2.178	-0.168
H14	0.525	1.882	1.244

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3526	1.2157	1.5344	2.5197	2.9600	2.5082	1.8859	2.1329	2.7906	3.4571	2.6569	2.7647	2.7216
O2	1.3526		2.2585	2.3888	3.7221	4.2144	2.8816	0.9682	2.6539	4.0262	4.5186	3.9392	2.6325	3.1586
O3	1.2157	2.2585		2.4486	2.8088	2.8683	3.5002	2.3093	3.0942	2.8193	3.8914	2.2079	3.8990	3.4933
C4	1.5344	2.3888	2.4486		1.5357	2.4594	1.4653	3.2245	1.1037	2.1686	2.1425	2.6928	2.0660	2.0653
C5	2.5197	3.7221	2.8088	1.5357		1.4169	2.4543	4.4025	2.1511	1.1078	1.0999	1.9389	3.3541	2.7271
O6	2.9600	4.2144	2.8683	2.4594	1.4169		3.7203	4.7295	2.6758	2.0978	2.0373	0.9643	4.4974	4.0586
N7	2.5082	2.8816	3.5002	1.4653	2.4543	3.7203		3.7733	2.0938	2.7081	2.6372	4.0231	1.0173	1.0195
H8	1.8859	0.9682	2.3093	3.2245	4.4025	4.7295	3.7733		3.5212	4.5952	5.2985	4.2750	3.5373	3.9046
H9	2.1329	2.6539	3.0942	1.1037	2.1511	2.6758	2.0938	3.5212		3.0687	2.4622	3.0477	2.3752	2.9570
H10	2.7906	4.0262	2.8193	2.1686	1.1078	2.0978	2.7081	4.5952	3.0687		1.7847	2.2947	3.6694	2.5498
H11	3.4571	4.5186	3.8914	2.1425	1.0999	2.0373	2.6372	5.2985	2.4622	1.7847		2.8290	3.5535	3.0280
H12	2.6569	3.9392	2.2079	2.6928	1.9389	0.9643	4.0231	4.2750	3.0477	2.2947	2.8290		4.7349	4.2334
H13	2.7647	2.6325	3.8990	2.0660	3.3541	4.4974	1.0173	3.5373	2.3752	3.6694	3.5535	4.7349		1.6431
H14	2.7216	3.1586	3.4933	2.0653	2.7271	4.0586	1.0195	3.9046	2.9570	2.5498	3.0280	4.2334	1.6431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.545	C1	C4	C5	110.317
C1	C4	N7	113.449	C1	C4	H9	106.759
O2	C1	O3	123.039	O2	C1	C4	111.518
O3	C1	C4	125.442	C4	C5	O6	112.746
C4	C5	H10	109.167	C4	C5	H11	107.612
C4	N7	H13	111.369	C4	N7	H14	111.167
C5	C4	N7	109.713	C5	C4	H9	108.057
C5	O6	H12	107.499	O6	C5	H10	111.804
O6	C5	H11	107.424	N7	C4	H9	108.350
H10	C5	H11	107.874	H13	N7	H14	107.545

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)