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	hartrees
Energy at 0K	-398.555348
Energy at 298.15K	-398.565349
HF Energy	-398.555348
Nuclear repulsion energy	326.201885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3824	3653	72.20
2	A	3807	3637	97.16
3	A	3660	3496	10.35
4	A	3559	3400	2.87
5	A	3151	3010	15.25
6	A	3076	2939	11.71
7	A	3016	2881	50.76
8	A	1828	1746	297.25
9	A	1675	1600	43.91
10	A	1504	1437	4.87
11	A	1436	1372	25.22
12	A	1404	1341	51.59
13	A	1391	1329	45.64
14	A	1380	1318	13.66
15	A	1318	1259	12.52
16	A	1244	1188	15.54
17	A	1203	1150	19.56
18	A	1181	1129	185.02
19	A	1152	1100	28.88
20	A	1126	1076	122.54
21	A	1038	992	35.00
22	A	1001	956	2.94
23	A	855	817	143.09
24	A	818	781	69.61
25	A	748	715	25.65
26	A	634	606	103.93
27	A	584	558	8.60
28	A	552	528	215.06
29	A	519	496	11.65
30	A	446	426	8.37
31	A	303	290	6.36
32	A	288	275	10.76
33	A	263	251	33.64
34	A	215	206	5.14
35	A	161	154	4.10
36	A	32	30	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.534	0.011
O2	2.062	-0.337	-0.366
O3	0.414	-1.552	0.551
C4	-0.090	0.673	-0.308
C5	-1.516	0.432	0.186
O6	-2.103	-0.708	-0.385
N7	0.417	1.926	0.227
H8	2.566	-1.131	-0.137
H9	-0.123	0.756	-1.402
H10	-1.513	0.377	1.286
H11	-2.117	1.297	-0.102
H12	-1.652	-1.479	-0.021
H13	1.312	2.173	-0.180
H14	0.527	1.885	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3427	1.2118	1.5262	2.5040	2.9228	2.4966	1.8811	2.1189	2.7838	3.4356	2.6171	2.7634	2.7229
O2	1.3427		2.2432	2.3779	3.7004	4.1809	2.8593	0.9681	2.6536	4.0019	4.4945	3.9008	2.6260	3.1386
O3	1.2118	2.2432		2.4378	2.7913	2.8146	3.4927	2.2978	3.0708	2.8236	3.8665	2.1452	3.9005	3.5057
C4	1.5262	2.3779	2.4378		1.5278	2.4419	1.4536	3.2154	1.0976	2.1572	2.1304	2.6746	2.0573	2.0568
C5	2.5040	3.7004	2.7913	1.5278		1.4040	2.4431	4.3823	2.1372	1.1014	1.0926	1.9273	3.3406	2.7172
O6	2.9228	4.1809	2.8146	2.4419	1.4040		3.6961	4.6939	2.6638	2.0785	2.0254	0.9644	4.4723	4.0329
N7	2.4966	2.8593	3.4927	1.4536	2.4431	3.6961		3.7542	2.0770	2.6918	2.6313	3.9922	1.0133	1.0148
H8	1.8811	0.9681	2.2978	3.2154	4.3823	4.6939	3.7542		3.5200	4.5753	5.2749	4.2336	3.5342	3.8900
H9	2.1189	2.6536	3.0708	1.0976	2.1372	2.6638	2.0770	3.5200		3.0501	2.4408	3.0399	2.3584	2.9412
H10	2.7838	4.0019	2.8236	2.1572	1.1014	2.0785	2.6918	4.5753	3.0501		1.7723	2.2749	3.6541	2.5372
H11	3.4356	4.4945	3.8665	2.1304	1.0926	2.0254	2.6313	5.2749	2.4408	1.7723		2.8164	3.5396	3.0207
H12	2.6171	3.9008	2.1452	2.6746	1.9273	0.9644	3.9922	4.2336	3.0399	2.2749	2.8164		4.7062	4.2004
H13	2.7634	2.6260	3.9005	2.0573	3.3406	4.4723	1.0133	3.5342	2.3584	3.6541	3.5396	4.7062		1.6427
H14	2.7229	3.1386	3.5057	2.0568	2.7172	4.0329	1.0148	3.8900	2.9412	2.5372	3.0207	4.2004	1.6427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.891	C1	C4	C5	110.149
C1	C4	N7	113.801	C1	C4	H9	106.572
O2	C1	O3	122.753	O2	C1	C4	111.803
O3	C1	C4	125.439	C4	C5	O6	112.727
C4	C5	H10	109.189	C4	C5	H11	107.623
C4	N7	H13	111.770	C4	N7	H14	111.626
C5	C4	N7	110.030	C5	C4	H9	107.863
C5	O6	H12	107.475	O6	C5	H10	111.550
O6	C5	H11	107.787	N7	C4	H9	108.186
H10	C5	H11	107.759	H13	N7	H14	108.187

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/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	0.456
2	O	-0.445
3	O	-0.500
4	C	-0.260
5	C	-0.117
6	O	-0.496
7	N	-0.565
8	H	0.380
9	H	0.216
10	H	0.149
11	H	0.182
12	H	0.375
13	H	0.319
14	H	0.305

	x	y	z	Total
	3.363	0.590	0.698	3.484
CHELPG
AIM
ESP

	x	y	z
x	8.870	0.065	-0.221
y	0.065	8.936	-0.201
z	-0.221	-0.201	6.779

<r²>	215.746
(<r²>)^1/2	14.688

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)