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	hartrees
Energy at 0K	-397.307264
Energy at 298.15K	-397.317203
HF Energy	-396.528252
Nuclear repulsion energy	320.031601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3670	3521	20.66
2	A	3646	3498	40.82
3	A	3638	3491	3.81
4	A	3520	3378	1.39
5	A	3136	3009	16.07
6	A	3057	2934	9.83
7	A	3008	2886	38.07
8	A	1758	1687	180.08
9	A	1747	1676	40.54
10	A	1558	1495	2.62
11	A	1439	1381	17.93
12	A	1423	1366	6.49
13	A	1416	1358	28.45
14	A	1403	1347	28.69
15	A	1357	1302	8.59
16	A	1266	1215	10.07
17	A	1194	1146	9.38
18	A	1165	1118	96.65
19	A	1143	1096	175.40
20	A	1058	1015	23.48
21	A	1018	977	101.62
22	A	999	958	7.49
23	A	815	782	59.50
24	A	760	729	245.47
25	A	723	694	30.45
26	A	619	594	164.12
27	A	587	563	22.41
28	A	520	499	249.12
29	A	505	485	62.57
30	A	445	427	6.28
31	A	304	292	10.11
32	A	284	272	27.85
33	A	274	263	27.49
34	A	213	204	1.42
35	A	164	158	4.67
36	A	45	43	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.555	0.013
O2	2.101	-0.372	-0.370
O3	0.395	-1.590	0.565
C4	-0.080	0.675	-0.307
C5	-1.529	0.469	0.195
O6	-2.173	-0.686	-0.393
N7	0.470	1.944	0.225
H8	2.676	-1.141	-0.176
H9	-0.118	0.756	-1.406
H10	-1.526	0.421	1.301
H11	-2.105	1.355	-0.097
H12	-1.807	-1.523	-0.053
H13	1.355	2.216	-0.204
H14	0.566	1.950	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3786	1.2372	1.5404	2.5408	2.9929	2.5279	1.9844	2.1342	2.8235	3.4697	2.7720	2.8359	2.7997
O2	1.3786		2.2953	2.4202	3.7682	4.2853	2.8940	0.9797	2.6955	4.0713	4.5546	4.0865	2.6978	3.2167
O3	1.2372	2.2953		2.4733	2.8420	2.8863	3.5505	2.4401	3.1061	2.8765	3.9194	2.2885	3.9990	3.6086
C4	1.5404	2.4202	2.4733		1.5468	2.4976	1.4813	3.3033	1.1020	2.1777	2.1460	2.8069	2.1075	2.1085
C5	2.5408	3.7682	2.8420	1.5468		1.4472	2.4835	4.5175	2.1528	1.1074	1.0966	2.0266	3.3942	2.7713
O6	2.9929	4.2853	2.8863	2.4976	1.4472		3.7785	4.8750	2.7064	2.1246	2.0631	0.9749	4.5710	4.1385
N7	2.5279	2.8940	3.5505	1.4813	2.4835	3.7785		3.8133	2.1012	2.7314	2.6605	4.1566	1.0201	1.0221
H8	1.9844	0.9797	2.4401	3.3033	4.5175	4.8750	3.8133		3.5935	4.7199	5.3937	4.5013	3.6070	4.0023
H9	2.1342	2.6955	3.1061	1.1020	2.1528	2.7064	2.1012	3.5935		3.0697	2.4534	3.1424	2.3967	2.9847
H10	2.8235	4.0713	2.8765	2.1777	1.1074	2.1246	2.7314	4.7199	3.0697		1.7790	2.3855	3.7126	2.5927
H11	3.4697	4.5546	3.9194	2.1460	1.0966	2.0631	2.6605	5.3937	2.4534	1.7790		2.8936	3.5663	3.0472
H12	2.7720	4.0865	2.2885	2.8069	2.0266	0.9749	4.1566	4.5013	3.1424	2.3855	2.8936		4.8984	4.4019
H13	2.8359	2.6978	3.9990	2.1075	3.3942	4.5710	1.0201	3.6070	2.3967	3.7126	3.5663	4.8984		1.6680
H14	2.7997	3.2167	3.6086	2.1085	2.7713	4.1385	1.0221	4.0023	2.9847	2.5927	3.0472	4.4019	1.6680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.512	C1	C4	C5	110.773
C1	C4	N7	113.548	C1	C4	H9	106.558
O2	C1	O3	122.590	O2	C1	C4	111.892
O3	C1	C4	125.509	C4	C5	O6	113.025
C4	C5	H10	109.150	C4	C5	H11	107.329
C4	N7	H13	113.535	C4	N7	H14	113.488
C5	C4	N7	110.182	C5	C4	H9	107.542
C5	O6	H12	112.116	O6	C5	H10	111.851
O6	C5	H11	107.594	N7	C4	H9	107.958
H10	C5	H11	107.641	H13	N7	H14	109.528

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCD/6-31G

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/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)