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	hartrees
Energy at 0K	-398.882042
Energy at 298.15K	-398.891717
HF Energy	-398.882042
Nuclear repulsion energy	320.783487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3611	39.95
2	A	3588	3569	46.67
3	A	3488	3470	3.89
4	A	3393	3375	1.43
5	A	3048	3031	17.32
6	A	2991	2975	12.79
7	A	2926	2911	48.92
8	A	1702	1693	269.76
9	A	1621	1612	33.27
10	A	1459	1451	3.59
11	A	1377	1370	30.70
12	A	1347	1340	2.62
13	A	1340	1333	11.33
14	A	1319	1312	22.48
15	A	1257	1251	12.94
16	A	1200	1194	16.69
17	A	1138	1132	5.51
18	A	1093	1087	191.03
19	A	1061	1055	83.73
20	A	1017	1011	104.59
21	A	979	974	31.07
22	A	954	949	4.12
23	A	813	809	153.72
24	A	777	773	30.65
25	A	704	700	20.14
26	A	605	601	90.51
27	A	565	562	12.67
28	A	501	498	195.68
29	A	481	478	9.44
30	A	435	433	9.58
31	A	285	283	37.49
32	A	278	276	7.40
33	A	263	262	1.16
34	A	196	195	1.23
35	A	140	139	5.14
36	A	37	37	1.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.819	-0.537	0.013
O2	2.104	-0.317	-0.386
O3	0.469	-1.572	0.570
C4	-0.099	0.672	-0.305
C5	-1.548	0.418	0.191
O6	-2.159	-0.729	-0.395
N7	0.396	1.955	0.231
H8	2.639	-1.106	-0.162
H9	-0.134	0.757	-1.404
H10	-1.549	0.360	1.297
H11	-2.152	1.290	-0.095
H12	-1.724	-1.523	-0.033
H13	1.293	2.225	-0.179
H14	0.509	1.928	1.248

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3635	1.2263	1.5510	2.5579	3.0117	2.5367	1.9155	2.1431	2.8383	3.4892	2.7275	2.8086	2.7737
O2	1.3635		2.2719	2.4161	3.7689	4.2825	2.9080	0.9798	2.6830	4.0780	4.5582	4.0285	2.6758	3.2015
O3	1.2263	2.2719		2.4748	2.8586	2.9241	3.5440	2.3372	3.1127	2.8863	3.9376	2.2751	3.9565	3.5646
C4	1.5510	2.4161	2.4748		1.5516	2.4927	1.4761	3.2684	1.1037	2.1827	2.1539	2.7444	2.0892	2.0875
C5	2.5579	3.7689	2.8586	1.5516		1.4254	2.4789	4.4696	2.1580	1.1084	1.0989	1.9619	3.3868	2.7622
O6	3.0117	4.2825	2.9241	2.4927	1.4254		3.7586	4.8188	2.7069	2.1027	2.0413	0.9752	4.5483	4.1083
N7	2.5367	2.9080	3.5440	1.4761	2.4789	3.7586		3.8150	2.0957	2.7324	2.6539	4.0822	1.0219	1.0237
H8	1.9155	0.9798	2.3372	3.2684	4.4696	4.8188	3.8150		3.5649	4.6707	5.3575	4.3848	3.5926	3.9657
H9	2.1431	2.6830	3.1127	1.1037	2.1580	2.7069	2.0957	3.5649		3.0754	2.4637	3.0994	2.3860	2.9700
H10	2.8383	4.0780	2.8863	2.1827	1.1084	2.1027	2.7324	4.6707	3.0754		1.7801	2.3123	3.7057	2.5877
H11	3.4892	4.5582	3.9376	2.1539	1.0989	2.0413	2.6539	5.3575	2.4637	1.7801		2.8465	3.5704	3.0486
H12	2.7275	4.0285	2.2751	2.7444	1.9619	0.9752	4.0822	4.3848	3.0994	2.3123	2.8465		4.8134	4.3055
H13	2.8086	2.6758	3.9565	2.0892	3.3868	4.5483	1.0219	3.5926	2.3860	3.7057	3.5704	4.8134		1.6548
H14	2.7737	3.2015	3.5646	2.0875	2.7622	4.1083	1.0237	3.9657	2.9700	2.5877	3.0486	4.3055	1.6548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.552	C1	C4	C5	111.063
C1	C4	N7	113.844	C1	C4	H9	106.443
O2	C1	O3	122.538	O2	C1	C4	111.837
O3	C1	C4	125.618	C4	C5	O6	113.651
C4	C5	H10	109.143	C4	C5	H11	107.474
C4	N7	H13	112.242	C4	N7	H14	111.974
C5	C4	N7	109.894	C5	C4	H9	107.517
C5	O6	H12	108.156	O6	C5	H10	111.563
O6	C5	H11	107.229	N7	C4	H9	107.777
H10	C5	H11	107.504	H13	N7	H14	107.992

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.390
2	O	-0.417
3	O	-0.477
4	C	-0.132
5	C	-0.096
6	O	-0.478
7	N	-0.530
8	H	0.357
9	H	0.167
10	H	0.129
11	H	0.151
12	H	0.354
13	H	0.297
14	H	0.283

	x	y	z	Total
	2.951	0.740	0.648	3.111
CHELPG
AIM
ESP

	x	y	z
x	9.801	-0.168	-0.399
y	-0.168	9.923	-0.260
z	-0.399	-0.260	7.545

<r²>	221.680
(<r²>)^1/2	14.889

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

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

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)