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	hartrees
Energy at 0K	-77.787227
Energy at 298.15K	-77.796820
HF Energy	-77.118534
Nuclear repulsion energy	175.894619

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3679	3555	19.23
2	A	3672	3548	4.61
3	A	3631	3509	44.37
4	A	3537	3417	2.36
5	A	3192	3084	27.84
6	A	3134	3029	14.50
7	A	3064	2961	54.51
8	A	1712	1655	42.17
9	A	1636	1580	150.73
10	A	1523	1472	5.74
11	A	1416	1368	6.37
12	A	1403	1356	10.34
13	A	1378	1332	10.72
14	A	1361	1316	26.01
15	A	1288	1245	19.75
16	A	1244	1202	12.12
17	A	1150	1111	18.71
18	A	1135	1097	24.22
19	A	1097	1060	215.56
20	A	1024	990	73.54
21	A	986	952	68.02
22	A	965	932	50.46
23	A	786	760	46.40
24	A	707	683	242.86
25	A	693	670	43.56
26	A	599	579	162.05
27	A	574	555	23.05
28	A	478	462	102.97
29	A	452	437	86.19
30	A	421	407	122.02
31	A	294	284	42.81
32	A	271	262	21.33
33	A	257	248	1.74
34	A	190	183	0.06
35	A	138	134	6.36
36	A	44	43	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.809	-0.558	0.015
O2	2.127	-0.356	-0.384
O3	0.427	-1.610	0.577
C4	-0.085	0.680	-0.309
C5	-1.550	0.460	0.195
O6	-2.203	-0.699	-0.398
N7	0.455	1.967	0.233
H8	2.711	-1.125	-0.192
H9	-0.121	0.763	-1.411
H10	-1.556	0.404	1.305
H11	-2.130	1.346	-0.101
H12	-1.841	-1.543	-0.058
H13	1.347	2.244	-0.187
H14	0.557	1.966	1.254

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3914	1.2528	1.5614	2.5755	3.0440	2.5585	1.9951	2.1544	2.8607	3.5040	2.8287	2.8600	2.8227
O2	1.3914		2.3207	2.4442	3.8104	4.3438	2.9279	0.9846	2.7124	4.1224	4.5935	4.1548	2.7218	3.2463
O3	1.2528	2.3207		2.5086	2.8878	2.9498	3.5932	2.4578	3.1437	2.9187	3.9671	2.3568	4.0352	3.6415
C4	1.5614	2.4442	2.5086		1.5641	2.5289	1.4965	3.3305	1.1062	2.2005	2.1604	2.8440	2.1239	2.1231
C5	2.5755	3.8104	2.8878	1.5641		1.4565	2.5077	4.5623	2.1711	1.1114	1.0998	2.0395	3.4232	2.7981
O6	3.0440	4.3438	2.9498	2.5289	1.4565		3.8167	4.9369	2.7386	2.1297	2.0673	0.9794	4.6160	4.1775
N7	2.5585	2.9279	3.5932	1.4965	2.5077	3.8167		3.8511	2.1176	2.7626	2.6793	4.2037	1.0244	1.0261
H8	1.9951	0.9846	2.4578	3.3305	4.5623	4.9369	3.8511		3.6148	4.7732	5.4360	4.5732	3.6349	4.0350
H9	2.1544	2.7124	3.1437	1.1062	2.1711	2.7386	2.1176	3.6148		3.0929	2.4689	3.1792	2.4179	3.0019
H10	2.8607	4.1224	2.9187	2.2005	1.1114	2.1297	2.7626	4.7732	3.0929		1.7872	2.3934	3.7465	2.6282
H11	3.5040	4.5935	3.9671	2.1604	1.0998	2.0673	2.6793	5.4360	2.4689	1.7872		2.9033	3.5921	3.0733
H12	2.8287	4.1548	2.3568	2.8440	2.0395	0.9794	4.2037	4.5732	3.1792	2.3934	2.9033		4.9518	4.4480
H13	2.8600	2.7218	4.0352	2.1239	3.4232	4.6160	1.0244	3.6349	2.4179	3.7465	3.5921	4.9518		1.6664
H14	2.8227	3.2463	3.6415	2.1231	2.7981	4.1775	1.0261	4.0350	3.0019	2.6282	3.0733	4.4480	1.6664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.091	C1	C4	C5	110.981
C1	C4	N7	113.565	C1	C4	H9	106.473
O2	C1	O3	122.636	O2	C1	C4	111.610
O3	C1	C4	125.748	C4	C5	O6	113.648
C4	C5	H10	109.499	C4	C5	H11	107.101
C4	N7	H13	113.488	C4	N7	H14	113.305
C5	C4	N7	110.021	C5	C4	H9	107.557
C5	O6	H12	112.222	O6	C5	H10	111.358
O6	C5	H11	107.115	N7	C4	H9	107.962
H10	C5	H11	107.844	H13	N7	H14	108.720

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)