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	hartrees
Energy at 0K	-395.139941
Energy at 298.15K	-395.150158
HF Energy	-394.503823
Nuclear repulsion energy	324.073153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3451	32.62
2	A	3686	3444	68.87
3	A	3656	3416	3.97
4	A	3557	3324	1.07
5	A	3243	3031	18.30
6	A	3179	2970	6.02
7	A	3101	2898	52.49
8	A	1832	1712	187.35
9	A	1808	1689	24.43
10	A	1638	1530	0.88
11	A	1511	1412	61.14
12	A	1475	1378	0.77
13	A	1461	1365	16.72
14	A	1441	1346	49.74
15	A	1421	1328	4.78
16	A	1310	1224	14.11
17	A	1247	1165	3.69
18	A	1202	1123	122.81
19	A	1173	1096	153.12
20	A	1090	1019	37.41
21	A	1075	1005	81.82
22	A	1019	952	13.81
23	A	854	798	147.65
24	A	816	763	148.06
25	A	747	698	45.58
26	A	652	609	157.38
27	A	619	578	244.03
28	A	586	548	6.88
29	A	546	510	54.87
30	A	433	404	6.28
31	A	322	301	8.08
32	A	303	283	10.51
33	A	261	244	39.88
34	A	242	226	12.83
35	A	177	166	1.61
36	A	48	45	1.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	-0.577	0.007
O2	2.045	-0.445	-0.328
O3	0.265	-1.583	0.524
C4	-0.052	0.688	-0.324
C5	-1.482	0.529	0.193
O6	-2.121	-0.628	-0.373
N7	0.560	1.916	0.214
H8	2.565	-1.250	-0.117
H9	-0.086	0.764	-1.411
H10	-1.448	0.496	1.289
H11	-2.039	1.414	-0.097
H12	-1.706	-1.437	-0.014
H13	1.460	2.120	-0.211
H14	0.653	1.896	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3649	1.2217	1.5233	2.4795	2.8756	2.5078	1.9597	2.1158	2.7449	3.4121	2.5827	2.8032	2.7591
O2	1.3649		2.2779	2.3839	3.6967	4.1708	2.8417	0.9813	2.6798	3.9627	4.4941	3.8935	2.6337	3.1362
O3	1.2217	2.2779		2.4443	2.7606	2.7219	3.5249	2.4108	3.0620	2.8004	3.8314	2.0486	3.9595	3.5705
C4	1.5233	2.3839	2.4443		1.5293	2.4526	1.4739	3.2634	1.0904	2.1416	2.1281	2.7107	2.0856	2.0887
C5	2.4795	3.6967	2.7606	1.5293		1.4377	2.4692	4.4323	2.1398	1.0967	1.0860	1.9891	3.3694	2.7387
O6	2.8756	4.1708	2.7219	2.4526	1.4377		3.7424	4.7345	2.6752	2.1166	2.0629	0.9773	4.5169	4.0780
N7	2.5078	2.8417	3.5249	1.4739	2.4692	3.7424		3.7625	2.0940	2.6839	2.6655	4.0536	1.0157	1.0174
H8	1.9597	0.9813	2.4108	3.2634	4.4323	4.7345	3.7625		3.5730	4.5969	5.3202	4.2772	3.5481	3.9192
H9	2.1158	2.6798	3.0620	1.0904	2.1398	2.6752	2.0940	3.5730		3.0358	2.4419	3.0698	2.3810	2.9643
H10	2.7449	3.9627	2.8004	2.1416	1.0967	2.1166	2.6839	4.5969	3.0358		1.7649	2.3455	3.6525	2.5257
H11	3.4121	4.4941	3.8314	2.1281	1.0860	2.0629	2.6655	5.3202	2.4419	1.7649		2.8720	3.5715	3.0392
H12	2.5827	3.8935	2.0486	2.7107	1.9891	0.9773	4.0536	4.2772	3.0698	2.3455	2.8720		4.7662	4.2683
H13	2.8032	2.6337	3.9595	2.0856	3.3694	4.5169	1.0157	3.5481	2.3810	3.6525	3.5715	4.7662		1.6634
H14	2.7591	3.1362	3.5705	2.0887	2.7387	4.0780	1.0174	3.9192	2.9643	2.5257	3.0392	4.2683	1.6634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.259	C1	C4	C5	108.634
C1	C4	N7	113.579	C1	C4	H9	106.925
O2	C1	O3	123.348	O2	C1	C4	111.142
O3	C1	C4	125.500	C4	C5	O6	111.466
C4	C5	H10	108.149	C4	C5	H11	107.711
C4	N7	H13	112.495	C4	N7	H14	112.653
C5	C4	N7	110.591	C5	C4	H9	108.369
C5	O6	H12	109.426	O6	C5	H10	112.575
O6	C5	H11	108.853	N7	C4	H9	108.562
H10	C5	H11	107.914	H13	N7	H14	109.797

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)