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	hartrees
Energy at 0K	-396.998943
Energy at 298.15K	-397.008922
HF Energy	-396.998943
Nuclear repulsion energy	328.674434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3598	3557	64.08
2	A	3515	3475	11.63
3	A	3445	3406	259.83
4	A	3422	3384	3.38
5	A	3036	3002	15.15
6	A	2952	2919	12.97
7	A	2861	2829	70.22
8	A	1751	1731	231.37
9	A	1567	1549	46.34
10	A	1417	1401	30.27
11	A	1414	1398	20.39
12	A	1354	1339	141.57
13	A	1312	1297	5.86
14	A	1297	1283	2.44
15	A	1250	1236	5.15
16	A	1190	1177	5.90
17	A	1178	1165	3.07
18	A	1153	1140	95.56
19	A	1137	1124	176.63
20	A	1103	1090	39.76
21	A	1004	992	32.58
22	A	962	951	1.95
23	A	812	803	38.82
24	A	770	762	151.99
25	A	734	726	45.62
26	A	680	673	88.02
27	A	644	637	97.33
28	A	565	559	4.95
29	A	533	527	53.99
30	A	415	410	7.12
31	A	308	305	3.30
32	A	289	286	3.95
33	A	256	253	3.45
34	A	195	193	42.49
35	A	160	158	0.38
36	A	37	36	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.740	-0.545	0.005
O2	2.027	-0.402	-0.340
O3	0.301	-1.545	0.535
C4	-0.068	0.688	-0.321
C5	-1.479	0.478	0.178
O6	-2.052	-0.672	-0.376
N7	0.482	1.909	0.224
H8	2.488	-1.232	-0.098
H9	-0.097	0.771	-1.427
H10	-1.459	0.428	1.291
H11	-2.084	1.355	-0.116
H12	-1.568	-1.434	-0.004
H13	1.397	2.126	-0.180
H14	0.587	1.851	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3409	1.2136	1.5098	2.4494	2.8204	2.4780	1.8810	2.1173	2.7267	3.4054	2.4724	2.7574	2.7012
O2	1.3409		2.2480	2.3621	3.6523	4.0885	2.8375	0.9793	2.6592	3.9376	4.4766	3.7552	2.6108	3.1075
O3	1.2136	2.2480		2.4195	2.7175	2.6698	3.4729	2.2985	3.0611	2.7493	3.8100	1.9479	3.8973	3.4803
C4	1.5098	2.3621	2.4195		1.5116	2.4059	1.4459	3.2043	1.1094	2.1448	2.1332	2.6173	2.0576	2.0551
C5	2.4494	3.6523	2.7175	1.5116		1.3986	2.4282	4.3285	2.1383	1.1136	1.1052	1.9218	3.3342	2.6990
O6	2.8204	4.0885	2.6698	2.4059	1.3986		3.6661	4.5830	2.6470	2.0827	2.0431	0.9762	4.4453	3.9929
N7	2.4780	2.8375	3.4729	1.4459	2.4282	3.6661		3.7411	2.0871	2.6645	2.6466	3.9276	1.0235	1.0252
H8	1.8810	0.9793	2.2985	3.2043	4.3285	4.5830	3.7411		3.5300	4.5012	5.2528	4.0619	3.5317	3.8618
H9	2.1173	2.6592	3.0611	1.1094	2.1383	2.6470	2.0871	3.5300		3.0589	2.4508	3.0074	2.3716	2.9592
H10	2.7267	3.9376	2.7493	2.1448	1.1136	2.0827	2.6645	4.5012	3.0589		1.7964	2.2701	3.6336	2.4925
H11	3.4054	4.4766	3.8100	2.1332	1.1052	2.0431	2.6466	5.2528	2.4508	1.7964		2.8377	3.5657	3.0365
H12	2.4724	3.7552	1.9479	2.6173	1.9218	0.9762	3.9276	4.0619	3.0074	2.2701	2.8377		4.6358	4.1209
H13	2.7574	2.6108	3.8973	2.0576	3.3342	4.4453	1.0235	3.5317	2.3716	3.6336	3.5657	4.6358		1.6595
H14	2.7012	3.1075	3.4803	2.0551	2.6990	3.9929	1.0252	3.8618	2.9592	2.4925	3.0365	4.1209	1.6595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.311	C1	C4	C5	108.324
C1	C4	N7	113.923	C1	C4	H9	106.875
O2	C1	O3	123.219	O2	C1	C4	111.773
O3	C1	C4	124.996	C4	C5	O6	111.462
C4	C5	H10	108.623	C4	C5	H11	108.210
C4	N7	H13	111.727	C4	N7	H14	111.403
C5	C4	N7	110.360	C5	C4	H9	108.358
C5	O6	H12	106.689	O6	C5	H10	111.498
O6	C5	H11	108.811	N7	C4	H9	108.815
H10	C5	H11	108.127	H13	N7	H14	108.190

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: LSDA/aug-cc-pVDZ

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	0.620
2	O	-0.373
3	O	-0.475
4	C	0.082
5	C	0.997
6	O	-0.385
7	N	0.039
8	H	0.176
9	H	-0.272
10	H	-0.304
11	H	-0.216
12	H	0.137
13	H	-0.024
14	H	-0.003

	x	y	z	Total
	3.744	0.615	0.604	3.841
CHELPG
AIM
ESP

	x	y	z
x	10.439	0.002	0.128
y	0.002	10.050	0.050
z	0.128	0.050	7.587

<r²>	212.159
(<r²>)^1/2	14.566

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)