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	hartrees
Energy at 0K	-391.880446
Energy at 298.15K	-391.890080
HF Energy	-391.518442
Nuclear repulsion energy	316.960250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3860	3366	16.20
2	A	3841	3349	28.60
3	A	3775	3291	9.73
4	A	3589	3129	9.48
5	A	3475	3030	5.11
6	A	3420	2982	0.92
7	A	3329	2903	18.94
8	A	1910	1665	7.49
9	A	1828	1594	33.53
10	A	1716	1497	13.13
11	A	1694	1477	43.29
12	A	1561	1361	0.92
13	A	1543	1345	25.22
14	A	1524	1329	4.33
15	A	1463	1275	14.66
16	A	1363	1188	0.89
17	A	1330	1160	3.27
18	A	1284	1119	62.05
19	A	1257	1096	76.83
20	A	1180	1029	11.44
21	A	1126	982	30.19
22	A	1074	936	5.26
23	A	1035	903	44.15
24	A	821	716	5.42
25	A	686	598	50.83
26	A	637	555	70.28
27	A	620	541	75.39
28	A	565	493	6.62
29	A	506	441	45.16
30	A	420	366	6.12
31	A	325	284	2.54
32	A	278	242	16.95
33	A	262	228	29.11
34	A	228	199	9.54
35	A	166	145	1.15
36	A	58	51	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.804	-0.558	0.013
O2	2.112	-0.334	-0.372
O3	0.415	-1.609	0.549
C4	-0.087	0.694	-0.313
C5	-1.551	0.443	0.193
O6	-2.163	-0.709	-0.398
N7	0.434	1.973	0.235
H8	2.606	-1.167	-0.134
H9	-0.111	0.790	-1.414
H10	-1.536	0.383	1.303
H11	-2.161	1.320	-0.085
H12	-1.662	-1.466	0.012
H13	1.362	2.180	-0.176
H14	0.558	1.895	1.261

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3824	1.2422	1.5710	2.5648	2.9987	2.5674	1.9085	2.1664	2.8328	3.5111	2.6274	2.8007	2.7632
O2	1.3824		2.3144	2.4284	3.7869	4.2917	2.9160	0.9979	2.7009	4.0778	4.5912	3.9591	2.6299	3.1697
O3	1.2422	2.3144		2.5099	2.8639	2.8902	3.5957	2.3377	3.1450	2.8885	3.9521	2.1501	3.9722	3.5782
C4	1.5710	2.4284	2.5099		1.5688	2.5066	1.4858	3.2790	1.1057	2.1925	2.1783	2.6927	2.0804	2.0826
C5	2.5648	3.7869	2.8639	1.5688		1.4321	2.5064	4.4702	2.1856	1.1113	1.1043	1.9208	3.4117	2.7741
O6	2.9987	4.2917	2.8902	2.5066	1.4321		3.7863	4.7986	2.7368	2.1162	2.0528	0.9961	4.5630	4.1153
N7	2.5674	2.9160	3.5957	1.4858	2.5064	3.7863		3.8359	2.1012	2.7475	2.6953	4.0334	1.0361	1.0369
H8	1.9085	0.9979	2.3377	3.2790	4.4702	4.7986	3.8359		3.5859	4.6506	5.3777	4.2813	3.5708	3.9392
H9	2.1664	2.7009	3.1450	1.1057	2.1856	2.7368	2.1012	3.5859		3.0950	2.4997	3.0872	2.3738	2.9709
H10	2.8328	4.0778	2.8885	2.1925	1.1113	2.1162	2.7475	4.6506	3.0950		1.7876	2.2588	3.7170	2.5830
H11	3.5111	4.5912	3.9521	2.1783	1.1043	2.0528	2.6953	5.3777	2.4997	1.7876		2.8321	3.6282	3.0885
H12	2.6274	3.9591	2.1501	2.6927	1.9208	0.9961	4.0334	4.2813	3.0872	2.2588	2.8321		4.7406	4.2171
H13	2.8007	2.6299	3.9722	2.0804	3.4117	4.5630	1.0361	3.5708	2.3738	3.7170	3.6282	4.7406		1.6717
H14	2.7632	3.1697	3.5782	2.0826	2.7741	4.1153	1.0369	3.9392	2.9709	2.5830	3.0885	4.2171	1.6717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.461	C1	C4	C5	109.548
C1	C4	N7	114.231	C1	C4	H9	106.780
O2	C1	O3	123.639	O2	C1	C4	110.459
O3	C1	C4	125.900	C4	C5	O6	113.212
C4	C5	H10	108.574	C4	C5	H11	107.892
C4	N7	H13	109.875	C4	N7	H14	110.013
C5	C4	N7	110.242	C5	C4	H9	108.370
C5	O6	H12	103.091	O6	C5	H10	111.999
O6	C5	H11	107.357	N7	C4	H9	107.444
H10	C5	H11	107.575	H13	N7	H14	107.493

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)