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	hartrees
Energy at 0K	-397.926034
Energy at 298.15K	-397.936222
HF Energy	-396.757853
Nuclear repulsion energy	325.173874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3693	74.18
2	A	3818	3653	82.72
3	A	3603	3447	2.43
4	A	3514	3362	0.60
5	A	3151	3015	24.22
6	A	3084	2950	14.33
7	A	3020	2889	56.23
8	A	1883	1802	248.87
9	A	1679	1606	29.36
10	A	1515	1449	3.11
11	A	1477	1413	42.77
12	A	1437	1375	70.46
13	A	1426	1364	25.47
14	A	1403	1342	4.82
15	A	1348	1290	9.18
16	A	1262	1208	31.13
17	A	1232	1179	63.48
18	A	1215	1162	142.40
19	A	1174	1124	12.56
20	A	1141	1092	93.25
21	A	1062	1016	42.39
22	A	1021	977	3.16
23	A	950	909	153.49
24	A	834	798	16.37
25	A	757	724	29.34
26	A	643	615	98.85
27	A	583	558	6.90
28	A	557	533	196.17
29	A	536	512	10.16
30	A	441	422	7.14
31	A	320	306	7.12
32	A	310	297	14.83
33	A	262	251	22.76
34	A	227	217	4.29
35	A	171	164	2.61
36	A	38	37	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-0.544	0.005
O2	2.064	-0.332	-0.367
O3	0.414	-1.560	0.547
C4	-0.092	0.671	-0.309
C5	-1.520	0.436	0.199
O6	-2.122	-0.693	-0.389
N7	0.433	1.925	0.226
H8	2.553	-1.133	-0.127
H9	-0.132	0.757	-1.411
H10	-1.500	0.372	1.308
H11	-2.122	1.318	-0.074
H12	-1.653	-1.454	-0.029
H13	1.346	2.125	-0.181
H14	0.571	1.841	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3468	1.2106	1.5321	2.5141	2.9395	2.5040	1.8662	2.1314	2.7866	3.4549	2.6048	2.7333	2.6919
O2	1.3468		2.2508	2.3782	3.7087	4.2015	2.8469	0.9687	2.6640	4.0001	4.5088	3.8977	2.5664	3.0845
O3	1.2106	2.2508		2.4429	2.8015	2.8393	3.5003	2.2829	3.0825	2.8243	3.8864	2.1486	3.8706	3.4741
C4	1.5321	2.3782	2.4429		1.5339	2.4472	1.4607	3.2065	1.1064	2.1649	2.1437	2.6521	2.0489	2.0470
C5	2.5141	3.7087	2.8015	1.5339		1.4082	2.4558	4.3769	2.1500	1.1111	1.1022	1.9087	3.3482	2.7238
O6	2.9395	4.2015	2.8393	2.4472	1.4082		3.7093	4.7029	2.6659	2.0980	2.0355	0.9642	4.4734	4.0386
N7	2.5040	2.8469	3.5003	1.4607	2.4558	3.7093		3.7378	2.0889	2.7054	2.6430	3.9795	1.0194	1.0213
H8	1.8662	0.9687	2.2829	3.2065	4.3769	4.7029	3.7378		3.5252	4.5552	5.2787	4.2196	3.4749	3.8247
H9	2.1314	2.6640	3.0825	1.1064	2.1500	2.6659	2.0889	3.5252		3.0682	2.4625	3.0192	2.3600	2.9442
H10	2.7866	4.0001	2.8243	2.1649	1.1111	2.0980	2.7054	4.5552	3.0682		1.7869	2.2681	3.6592	2.5404
H11	3.4549	4.5088	3.8864	2.1437	1.1022	2.0355	2.6430	5.2787	2.4625	1.7869		2.8120	3.5622	3.0394
H12	2.6048	3.8977	2.1486	2.6521	1.9087	0.9642	3.9795	4.2196	3.0192	2.2681	2.8120		4.6723	4.1717
H13	2.7333	2.5664	3.8706	2.0489	3.3482	4.4734	1.0194	3.4749	2.3600	3.6592	3.5622	4.6723		1.6381
H14	2.6919	3.0845	3.4741	2.0470	2.7238	4.0386	1.0213	3.8247	2.9442	2.5404	3.0394	4.1717	1.6381

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.260	C1	C4	C5	110.165
C1	C4	N7	113.562	C1	C4	H9	106.652
O2	C1	O3	123.224	O2	C1	C4	111.235
O3	C1	C4	125.518	C4	C5	O6	112.490
C4	C5	H10	108.810	C4	C5	H11	107.696
C4	N7	H13	110.129	C4	N7	H14	109.858
C5	C4	N7	110.162	C5	C4	H9	107.943
C5	O6	H12	105.602	O6	C5	H10	112.227
O6	C5	H11	107.731	N7	C4	H9	108.129
H10	C5	H11	107.672	H13	N7	H14	106.779

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCD/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: CCD/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)