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	hartrees
Energy at 0K	-397.891387
Energy at 298.15K	-397.901555
HF Energy	-396.755771
Nuclear repulsion energy	325.191263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3794	3614	93.02
2	A	3752	3574	90.93
3	A	3606	3435	3.99
4	A	3511	3345	0.97
5	A	3170	3020	22.33
6	A	3096	2949	11.62
7	A	3023	2879	61.40
8	A	1814	1728	202.25
9	A	1660	1581	29.79
10	A	1510	1438	2.44
11	A	1463	1393	43.57
12	A	1406	1339	62.62
13	A	1405	1338	30.81
14	A	1390	1324	8.63
15	A	1329	1266	10.24
16	A	1248	1189	5.00
17	A	1219	1161	11.51
18	A	1195	1138	185.33
19	A	1171	1115	30.86
20	A	1125	1071	91.35
21	A	1053	1003	51.72
22	A	1015	967	3.12
23	A	940	896	158.94
24	A	824	785	18.57
25	A	746	710	30.85
26	A	654	623	90.50
27	A	583	555	109.90
28	A	569	542	72.02
29	A	540	514	27.91
30	A	432	411	7.20
31	A	320	304	6.01
32	A	312	297	13.82
33	A	258	246	22.78
34	A	230	219	6.88
35	A	173	165	2.28
36	A	35	33	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.550	0.003
O2	2.057	-0.343	-0.366
O3	0.386	-1.568	0.547
C4	-0.084	0.675	-0.310
C5	-1.509	0.448	0.198
O6	-2.114	-0.679	-0.391
N7	0.450	1.921	0.229
H8	2.536	-1.153	-0.122
H9	-0.125	0.765	-1.411
H10	-1.483	0.384	1.306
H11	-2.106	1.332	-0.073
H12	-1.638	-1.437	-0.028
H13	1.365	2.114	-0.177
H14	0.586	1.829	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3505	1.2182	1.5288	2.5001	2.9188	2.5030	1.8656	2.1302	2.7689	3.4421	2.5705	2.7343	2.6869
O2	1.3505		2.2648	2.3721	3.6964	4.1854	2.8402	0.9718	2.6617	3.9819	4.4974	3.8685	2.5596	3.0742
O3	1.2182	2.2648		2.4468	2.7887	2.8145	3.5043	2.2900	3.0882	2.8064	3.8735	2.1075	3.8779	3.4722
C4	1.5288	2.3721	2.4468		1.5293	2.4415	1.4589	3.2004	1.1051	2.1566	2.1389	2.6369	2.0463	2.0430
C5	2.5001	3.6964	2.7887	1.5293		1.4088	2.4506	4.3620	2.1451	1.1100	1.1005	1.9032	3.3423	2.7158
O6	2.9188	4.1854	2.8145	2.4415	1.4088		3.7039	4.6821	2.6608	2.0995	2.0362	0.9664	4.4664	4.0293
N7	2.5030	2.8402	3.5043	1.4589	2.4506	3.7039		3.7321	2.0872	2.6938	2.6397	3.9622	1.0195	1.0211
H8	1.8656	0.9718	2.2900	3.2004	4.3620	4.6821	3.7321		3.5244	4.5333	5.2655	4.1842	3.4709	3.8133
H9	2.1302	2.6617	3.0882	1.1051	2.1451	2.6608	2.0872	3.5244		3.0605	2.4563	3.0079	2.3585	2.9407
H10	2.7689	3.9819	2.8064	2.1566	1.1100	2.0995	2.6938	4.5333	3.0605		1.7857	2.2621	3.6468	2.5250
H11	3.4421	4.4974	3.8735	2.1389	1.1005	2.0362	2.6397	5.2655	2.4563	1.7857		2.8089	3.5591	3.0349
H12	2.5705	3.8685	2.1075	2.6369	1.9032	0.9664	3.9622	4.1842	3.0079	2.2621	2.8089		4.6523	4.1488
H13	2.7343	2.5596	3.8779	2.0463	3.3423	4.4664	1.0195	3.4709	2.3585	3.6468	3.5591	4.6523		1.6385
H14	2.6869	3.0742	3.4722	2.0430	2.7158	4.0293	1.0211	3.8133	2.9407	2.5250	3.0349	4.1488	1.6385

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.740	C1	C4	C5	109.681
C1	C4	N7	113.790	C1	C4	H9	106.846
O2	C1	O3	123.614	O2	C1	C4	110.794
O3	C1	C4	125.556	C4	C5	O6	112.338
C4	C5	H10	108.555	C4	C5	H11	107.734
C4	N7	H13	110.039	C4	N7	H14	109.674
C5	C4	N7	110.164	C5	C4	H9	107.948
C5	O6	H12	104.969	O6	C5	H10	112.389
O6	C5	H11	107.850	N7	C4	H9	108.191
H10	C5	H11	107.773	H13	N7	H14	106.827

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)