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	hartrees
Energy at 0K	-397.282700
Energy at 298.15K	-397.292616
HF Energy	-396.525809
Nuclear repulsion energy	319.531127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3661	3503	6.44
2	A	3636	3479	25.58
3	A	3592	3436	46.62
4	A	3535	3382	2.51
5	A	3187	3049	15.62
6	A	3103	2969	8.62
7	A	3047	2916	41.31
8	A	1748	1672	41.55
9	A	1683	1610	133.35
10	A	1573	1505	2.93
11	A	1438	1376	10.52
12	A	1420	1359	4.22
13	A	1414	1353	18.58
14	A	1394	1334	31.43
15	A	1341	1283	22.96
16	A	1269	1214	9.46
17	A	1191	1139	14.14
18	A	1161	1110	24.79
19	A	1120	1072	216.17
20	A	1046	1001	46.67
21	A	1010	967	56.74
22	A	989	947	68.22
23	A	810	775	59.39
24	A	751	718	243.42
25	A	713	682	29.37
26	A	628	601	163.56
27	A	584	559	9.80
28	A	524	501	296.98
29	A	505	483	14.63
30	A	445	426	5.67
31	A	302	289	9.55
32	A	283	270	35.85
33	A	275	263	18.98
34	A	212	203	1.68
35	A	165	158	4.63
36	A	41	39	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	-0.560	0.013
O2	2.097	-0.379	-0.373
O3	0.376	-1.599	0.567
C4	-0.075	0.678	-0.307
C5	-1.521	0.478	0.194
O6	-2.170	-0.674	-0.396
N7	0.482	1.942	0.228
H8	2.665	-1.156	-0.176
H9	-0.112	0.761	-1.402
H10	-1.514	0.427	1.298
H11	-2.092	1.364	-0.095
H12	-1.800	-1.511	-0.056
H13	1.369	2.208	-0.199
H14	0.579	1.944	1.244

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3833	1.2451	1.5390	2.5320	2.9822	2.5296	1.9845	2.1322	2.8100	3.4598	2.7514	2.8374	2.7978
O2	1.3833		2.3098	2.4166	3.7613	4.2781	2.8911	0.9823	2.6911	4.0602	4.5459	4.0705	2.6926	3.2118
O3	1.2451	2.3098		2.4800	2.8371	2.8751	3.5589	2.4471	3.1120	2.8652	3.9123	2.2646	4.0077	3.6124
C4	1.5390	2.4166	2.4800		1.5434	2.4956	1.4812	3.2996	1.0988	2.1702	2.1410	2.7981	2.1061	2.1060
C5	2.5320	3.7613	2.8371	1.5434		1.4487	2.4811	4.5087	2.1475	1.1046	1.0931	2.0239	3.3907	2.7676
O6	2.9822	4.2781	2.8751	2.4956	1.4487		3.7776	4.8642	2.7030	2.1245	2.0622	0.9764	4.5684	4.1358
N7	2.5296	2.8911	3.5589	1.4812	2.4811	3.7776		3.8118	2.0982	2.7252	2.6573	4.1486	1.0195	1.0214
H8	1.9845	0.9823	2.4471	3.2996	4.5087	4.8642	3.8118		3.5905	4.7058	5.3837	4.4802	3.6049	3.9974
H9	2.1322	2.6911	3.1120	1.0988	2.1475	2.7030	2.0982	3.5905		3.0602	2.4474	3.1338	2.3942	2.9795
H10	2.8100	4.0602	2.8652	2.1702	1.1046	2.1245	2.7252	4.7058	3.0602		1.7751	2.3810	3.7048	2.5857
H11	3.4598	4.5459	3.9123	2.1410	1.0931	2.0622	2.6573	5.3837	2.4474	1.7751		2.8902	3.5635	3.0432
H12	2.7514	4.0705	2.2646	2.7981	2.0239	0.9764	4.1486	4.4802	3.1338	2.3810	2.8902		4.8875	4.3913
H13	2.8374	2.6926	4.0077	2.1061	3.3907	4.5684	1.0195	3.6049	2.3942	3.7048	3.5635	4.8875		1.6666
H14	2.7978	3.2118	3.6124	2.1060	2.7676	4.1358	1.0214	3.9974	2.9795	2.5857	3.0432	4.3913	1.6666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.958	C1	C4	C5	110.462
C1	C4	N7	113.754	C1	C4	H9	106.672
O2	C1	O3	122.914	O2	C1	C4	111.467
O3	C1	C4	125.609	C4	C5	O6	112.996
C4	C5	H10	108.958	C4	C5	H11	107.360
C4	N7	H13	113.458	C4	N7	H14	113.328
C5	C4	N7	110.219	C5	C4	H9	107.542
C5	O6	H12	111.655	O6	C5	H10	111.917
O6	C5	H11	107.625	N7	C4	H9	107.913
H10	C5	H11	107.745	H13	N7	H14	109.489

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)