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	hartrees
Energy at 0K	-398.327623
Energy at 298.15K
HF Energy	-396.879529
Nuclear repulsion energy	326.587080

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.530	0.016
O2	2.055	-0.330	-0.387
O3	0.430	-1.537	0.575
C4	-0.095	0.669	-0.309
C5	-1.514	0.421	0.191
O6	-2.102	-0.712	-0.397
N7	0.406	1.925	0.230
H8	2.550	-1.123	-0.152
H9	-0.128	0.749	-1.397
H10	-1.499	0.353	1.285
H11	-2.115	1.286	-0.080
H12	-1.635	-1.474	-0.049
H13	1.308	2.149	-0.163
H14	0.523	1.861	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3432	1.2071	1.5242	2.4979	2.9261	2.4936	1.8653	2.1152	2.7617	3.4269	2.6025	2.7343	2.6954
O2	1.3432		2.2416	2.3721	3.6926	4.1743	2.8613	0.9634	2.6367	3.9869	4.4832	3.8779	2.5992	3.1262
O3	1.2071	2.2416		2.4332	2.7854	2.8342	3.4792	2.2796	3.0705	2.7918	3.8567	2.1575	3.8605	3.4619
C4	1.5242	2.3721	2.4332		1.5243	2.4374	1.4561	3.1983	1.0919	2.1474	2.1249	2.6511	2.0449	2.0438
C5	2.4979	3.6926	2.7854	1.5243		1.4059	2.4388	4.3607	2.1329	1.0962	1.0877	1.9142	3.3275	2.7021
O6	2.9261	4.1743	2.8342	2.4374	1.4059		3.6928	4.6763	2.6515	2.0800	2.0228	0.9589	4.4573	4.0200
N7	2.4936	2.8613	3.4792	1.4561	2.4388	3.6928		3.7456	2.0774	2.6860	2.6198	3.9744	1.0091	1.0109
H8	1.8653	0.9634	2.2796	3.1983	4.3607	4.6763	3.7456		3.4970	4.5427	5.2509	4.2010	3.4994	3.8634
H9	2.1152	2.6367	3.0705	1.0919	2.1329	2.6515	2.0774	3.4970		3.0381	2.4434	3.0051	2.3547	2.9278
H10	2.7617	3.9869	2.7918	2.1474	1.0962	2.0800	2.6860	4.5427	3.0381		1.7650	2.2658	3.6337	2.5226
H11	3.4269	4.4832	3.8567	2.1249	1.0877	2.0228	2.6198	5.2509	2.4434	1.7650		2.8013	3.5316	3.0021
H12	2.6025	3.8779	2.1575	2.6511	1.9142	0.9589	3.9744	4.2010	3.0051	2.2658	2.8013		4.6689	4.1730
H13	2.7343	2.5992	3.8605	2.0449	3.3275	4.4573	1.0091	3.4994	2.3547	3.6337	3.5316	4.6689		1.6270
H14	2.6954	3.1262	3.4619	2.0438	2.7021	4.0200	1.0109	3.8634	2.9278	2.5226	3.0021	4.1730	1.6270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.782	C1	C4	C5	110.046
C1	C4	N7	113.568	C1	C4	H9	106.740
O2	C1	O3	122.947	O2	C1	C4	111.483
O3	C1	C4	125.565	C4	C5	O6	112.507
C4	C5	H10	108.968	C4	C5	H11	107.710
C4	N7	H13	110.795	C4	N7	H14	110.584
C5	C4	N7	109.809	C5	C4	H9	108.092
C5	O6	H12	106.550	O6	C5	H10	111.874
O6	C5	H11	107.744	N7	C4	H9	108.391
H10	C5	H11	107.842	H13	N7	H14	107.310

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/cc-pVTZ

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: QCISD/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)