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	hartrees
Energy at 0K	-397.835692
Energy at 298.15K	-397.845833
HF Energy	-396.711047
Nuclear repulsion energy	325.110874

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3554	51.15
2	A	3709	3502	70.82
3	A	3584	3384	2.26
4	A	3488	3294	0.66
5	A	3157	2981	20.24
6	A	3094	2922	10.78
7	A	3035	2866	45.13
8	A	1859	1755	231.22
9	A	1728	1632	37.31
10	A	1559	1472	2.06
11	A	1478	1396	43.89
12	A	1453	1372	30.38
13	A	1439	1359	44.81
14	A	1418	1339	6.03
15	A	1364	1288	9.60
16	A	1278	1207	17.77
17	A	1230	1162	54.50
18	A	1208	1141	180.43
19	A	1176	1111	22.78
20	A	1128	1065	86.97
21	A	1066	1007	46.47
22	A	1027	970	2.22
23	A	942	889	196.21
24	A	834	788	16.30
25	A	756	714	32.82
26	A	646	610	111.97
27	A	593	560	9.36
28	A	556	525	238.92
29	A	525	496	12.37
30	A	452	427	6.91
31	A	311	294	11.88
32	A	301	284	24.00
33	A	276	260	22.82
34	A	225	212	1.85
35	A	176	166	3.15
36	A	38	36	1.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.780	-0.544	0.005
O2	2.062	-0.339	-0.366
O3	0.404	-1.564	0.549
C4	-0.090	0.673	-0.310
C5	-1.515	0.446	0.195
O6	-2.115	-0.692	-0.389
N7	0.439	1.923	0.228
H8	2.562	-1.143	-0.131
H9	-0.129	0.760	-1.404
H10	-1.504	0.388	1.296
H11	-2.112	1.319	-0.088
H12	-1.662	-1.466	-0.017
H13	1.345	2.138	-0.182
H14	0.569	1.854	1.237

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3503	1.2163	1.5282	2.5068	2.9253	2.5006	1.8846	2.1241	2.7842	3.4410	2.6099	2.7476	2.7038
O2	1.3503		2.2561	2.3783	3.7051	4.1920	2.8465	0.9752	2.6617	4.0007	4.4995	3.9061	2.5852	3.0993
O3	1.2163	2.2561		2.4466	2.8017	2.8256	3.5026	2.3018	3.0828	2.8299	3.8789	2.1438	3.8900	3.4904
C4	1.5282	2.3783	2.4466		1.5291	2.4436	1.4605	3.2183	1.0987	2.1586	2.1343	2.6700	2.0554	2.0541
C5	2.5068	3.7051	2.8017	1.5291		1.4127	2.4503	4.3877	2.1397	1.1032	1.0942	1.9290	3.3452	2.7220
O6	2.9253	4.1920	2.8256	2.4436	1.4127		3.7076	4.7054	2.6621	2.0931	2.0335	0.9704	4.4755	4.0405
N7	2.5006	2.8465	3.5026	1.4605	2.4503	3.7076		3.7461	2.0831	2.6968	2.6407	3.9949	1.0176	1.0193
H8	1.8846	0.9752	2.3018	3.2183	4.3877	4.7054	3.7461		3.5327	4.5725	5.2822	4.2372	3.4995	3.8498
H9	2.1241	2.6617	3.0828	1.0987	2.1397	2.6621	2.0831	3.5327		3.0532	2.4449	3.0379	2.3592	2.9420
H10	2.7842	4.0007	2.8299	2.1586	1.1032	2.0931	2.6968	4.5725	3.0532		1.7753	2.2776	3.6560	2.5387
H11	3.4410	4.4995	3.8789	2.1343	1.0942	2.0335	2.6407	5.2822	2.4449	1.7753		2.8215	3.5543	3.0371
H12	2.6099	3.9061	2.1438	2.6700	1.9290	0.9704	3.9949	4.2372	3.0379	2.2776	2.8215		4.6967	4.1910
H13	2.7476	2.5852	3.8900	2.0554	3.3452	4.4755	1.0176	3.4995	2.3592	3.6560	3.5543	4.6967		1.6424
H14	2.7038	3.0993	3.4904	2.0541	2.7220	4.0405	1.0193	3.8498	2.9420	2.5387	3.0371	4.1910	1.6424

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.167	C1	C4	C5	110.162
C1	C4	N7	113.561	C1	C4	H9	106.779
O2	C1	O3	122.967	O2	C1	C4	111.278
O3	C1	C4	125.729	C4	C5	O6	112.267
C4	C5	H10	109.107	C4	C5	H11	107.746
C4	N7	H13	110.808	C4	N7	H14	110.597
C5	C4	N7	110.073	C5	C4	H9	107.909
C5	O6	H12	106.604	O6	C5	H10	112.006
O6	C5	H11	107.737	N7	C4	H9	108.136
H10	C5	H11	107.781	H13	N7	H14	107.477

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCSD/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: CCSD/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)