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	hartrees
Energy at 0K	-398.949084
Energy at 298.15K	-398.958893
HF Energy	-398.949084
Nuclear repulsion energy	321.950562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3579	3570	32.38
2	A	3553	3544	21.99
3	A	3453	3444	0.09
4	A	3371	3363	1.69
5	A	3038	3030	26.73
6	A	2969	2962	18.38
7	A	2891	2884	68.54
8	A	1707	1702	240.97
9	A	1673	1669	30.80
10	A	1475	1471	1.70
11	A	1411	1407	62.51
12	A	1363	1360	5.78
13	A	1361	1357	2.86
14	A	1324	1321	16.99
15	A	1288	1285	3.89
16	A	1217	1214	13.84
17	A	1157	1154	4.67
18	A	1115	1112	155.33
19	A	1079	1077	137.89
20	A	1022	1019	97.16
21	A	993	990	17.47
22	A	959	956	5.63
23	A	859	857	185.60
24	A	786	784	20.50
25	A	710	708	30.77
26	A	632	631	89.42
27	A	557	556	130.68
28	A	554	553	84.40
29	A	496	495	23.08
30	A	424	423	8.53
31	A	290	290	4.43
32	A	281	280	18.08
33	A	261	261	25.21
34	A	210	210	4.06
35	A	159	159	3.16
36	A	27	26	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.799	-0.547	0.005
O2	2.088	-0.335	-0.374
O3	0.437	-1.571	0.559
C4	-0.094	0.678	-0.306
C5	-1.539	0.433	0.191
O6	-2.143	-0.714	-0.389
N7	0.424	1.950	0.229
H8	2.606	-1.130	-0.140
H9	-0.134	0.766	-1.404
H10	-1.533	0.377	1.297
H11	-2.142	1.304	-0.093
H12	-1.693	-1.493	-0.020
H13	1.325	2.191	-0.183
H14	0.548	1.904	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3597	1.2197	1.5472	2.5418	2.9738	2.5350	1.9041	2.1396	2.8222	3.4766	2.6663	2.7940	2.7563
O2	1.3597		2.2636	2.4062	3.7498	4.2484	2.8904	0.9774	2.6851	4.0512	4.5451	3.9704	2.6454	3.1609
O3	1.2197	2.2636		2.4674	2.8382	2.8799	3.5366	2.3213	3.1048	2.8672	3.9169	2.2093	3.9358	3.5425
C4	1.5472	2.4062	2.4674		1.5475	2.4791	1.4743	3.2535	1.1016	2.1756	2.1526	2.7116	2.0779	2.0765
C5	2.5418	3.7498	2.8382	1.5475		1.4210	2.4808	4.4421	2.1508	1.1073	1.0968	1.9439	3.3809	2.7608
O6	2.9738	4.2484	2.8799	2.4791	1.4210		3.7513	4.7743	2.6936	2.0993	2.0400	0.9723	4.5291	4.0939
N7	2.5350	2.8904	3.5366	1.4743	2.4808	3.7513		3.7930	2.0929	2.7287	2.6654	4.0497	1.0198	1.0217
H8	1.9041	0.9774	2.3213	3.2535	4.4421	4.7743	3.7930		3.5636	4.6338	5.3359	4.3164	3.5597	3.9175
H9	2.1396	2.6851	3.1048	1.1016	2.1508	2.6936	2.0929	3.5636		3.0662	2.4577	3.0734	2.3771	2.9597
H10	2.8222	4.0512	2.8672	2.1756	1.1073	2.0993	2.7287	4.6338	3.0662		1.7777	2.2930	3.6947	2.5819
H11	3.4766	4.5451	3.9169	2.1526	1.0968	2.0400	2.6654	5.3359	2.4577	1.7777		2.8337	3.5799	3.0624
H12	2.6663	3.9704	2.2093	2.7116	1.9439	0.9723	4.0497	4.3164	3.0734	2.2930	2.8337		4.7653	4.2608
H13	2.7940	2.6454	3.9358	2.0779	3.3809	4.5291	1.0198	3.5597	2.3771	3.6947	3.5799	4.7653		1.6482
H14	2.7563	3.1609	3.5425	2.0765	2.7608	4.0939	1.0217	3.9175	2.9597	2.5819	3.0624	4.2608	1.6482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.006	C1	C4	C5	110.439
C1	C4	N7	114.046	C1	C4	H9	106.536
O2	C1	O3	122.611	O2	C1	C4	111.575
O3	C1	C4	125.771	C4	C5	O6	113.190
C4	C5	H10	108.935	C4	C5	H11	107.763
C4	N7	H13	111.547	C4	N7	H14	111.300
C5	C4	N7	110.337	C5	C4	H9	107.361
C5	O6	H12	107.132	O6	C5	H10	111.663
O6	C5	H11	107.539	N7	C4	H9	107.803
H10	C5	H11	107.515	H13	N7	H14	107.680

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/6-311G*

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	0.380
2	O	-0.468
3	O	-0.317
4	C	-0.182
5	C	-0.176
6	O	-0.523
7	N	-0.680
8	H	0.376
9	H	0.227
10	H	0.165
11	H	0.213
12	H	0.372
13	H	0.315
14	H	0.298

	x	y	z	Total
	3.299	0.307	0.743	3.395
CHELPG
AIM
ESP

	x	y	z
x	8.746	0.040	-0.262
y	0.040	8.427	-0.169
z	-0.262	-0.169	6.201

<r²>	220.488
(<r²>)^1/2	14.849

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)