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	hartrees
Energy at 0K	-397.914384
Energy at 298.15K	-397.924489
HF Energy	-396.752098
Nuclear repulsion energy	325.558713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3928	3655	55.81
2	A	3886	3616	87.04
3	A	3708	3451	7.77
4	A	3609	3358	2.47
5	A	3223	2999	16.16
6	A	3158	2938	10.81
7	A	3109	2893	38.67
8	A	1876	1745	293.19
9	A	1717	1598	41.75
10	A	1560	1451	3.56
11	A	1473	1370	22.39
12	A	1455	1354	44.19
13	A	1427	1328	39.03
14	A	1418	1319	10.05
15	A	1354	1260	16.48
16	A	1278	1190	23.55
17	A	1223	1138	51.58
18	A	1202	1118	193.17
19	A	1168	1087	10.58
20	A	1132	1053	100.12
21	A	1065	991	39.82
22	A	1021	950	2.30
23	A	899	837	175.33
24	A	836	778	26.10
25	A	763	710	23.05
26	A	628	584	87.12
27	A	599	558	41.57
28	A	532	495	172.64
29	A	512	477	58.28
30	A	463	431	6.77
31	A	304	282	7.71
32	A	290	270	24.25
33	A	275	256	23.17
34	A	215	201	1.45
35	A	168	157	4.59
36	A	43	40	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-0.533	0.018
O2	2.066	-0.337	-0.380
O3	0.422	-1.548	0.568
C4	-0.092	0.670	-0.308
C5	-1.518	0.431	0.188
O6	-2.110	-0.712	-0.394
N7	0.413	1.930	0.229
H8	2.575	-1.127	-0.156
H9	-0.122	0.749	-1.397
H10	-1.516	0.374	1.283
H11	-2.115	1.293	-0.100
H12	-1.672	-1.489	-0.033
H13	1.308	2.174	-0.175
H14	0.524	1.887	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3479	1.2130	1.5281	2.5098	2.9377	2.5012	1.8860	2.1171	2.7848	3.4355	2.6447	2.7618	2.7221
O2	1.3479		2.2511	2.3821	3.7092	4.1930	2.8711	0.9658	2.6461	4.0128	4.4959	3.9272	2.6309	3.1516
O3	1.2130	2.2511		2.4394	2.7974	2.8352	3.4950	2.3097	3.0715	2.8219	3.8671	2.1799	3.8973	3.5008
C4	1.5281	2.3821	2.4394		1.5290	2.4477	1.4599	3.2188	1.0926	2.1554	2.1270	2.6896	2.0585	2.0589
C5	2.5098	3.7092	2.7974	1.5290		1.4123	2.4456	4.3927	2.1358	1.0961	1.0873	1.9382	3.3399	2.7178
O6	2.9377	4.1930	2.8352	2.4477	1.4123		3.7063	4.7093	2.6630	2.0839	2.0260	0.9622	4.4785	4.0429
N7	2.5012	2.8711	3.4950	1.4599	2.4456	3.7063		3.7637	2.0798	2.6936	2.6279	4.0134	1.0110	1.0129
H8	1.8860	0.9658	2.3097	3.2188	4.3927	4.7093	3.7637		3.5118	4.5888	5.2772	4.2643	3.5355	3.9016
H9	2.1171	2.6461	3.0715	1.0926	2.1358	2.6630	2.0798	3.5118		3.0436	2.4385	3.0449	2.3599	2.9391
H10	2.7848	4.0128	2.8219	2.1554	1.0961	2.0839	2.6936	4.5888	3.0436		1.7650	2.2855	3.6521	2.5404
H11	3.4355	4.4959	3.8671	2.1270	1.0873	2.0260	2.6279	5.2772	2.4385	1.7650		2.8172	3.5348	3.0164
H12	2.6447	3.9272	2.1799	2.6896	1.9382	0.9622	4.0134	4.2643	3.0449	2.2855	2.8172		4.7239	4.2220
H13	2.7618	2.6309	3.8973	2.0585	3.3399	4.4785	1.0110	3.5355	2.3599	3.6521	3.5348	4.7239		1.6380
H14	2.7221	3.1516	3.5008	2.0589	2.7178	4.0429	1.0129	3.9016	2.9391	2.5404	3.0164	4.2220	1.6380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.064	C1	C4	C5	110.368
C1	C4	N7	113.647	C1	C4	H9	106.582
O2	C1	O3	122.970	O2	C1	C4	111.690
O3	C1	C4	125.340	C4	C5	O6	112.589
C4	C5	H10	109.277	C4	C5	H11	107.574
C4	N7	H13	111.545	C4	N7	H14	111.459
C5	C4	N7	109.794	C5	C4	H9	107.954
C5	O6	H12	107.918	O6	C5	H10	111.739
O6	C5	H11	107.581	N7	C4	H9	108.277
H10	C5	H11	107.873	H13	N7	H14	108.060

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)