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	hartrees
Energy at 0K	-393.621939
Energy at 298.15K	-393.631600
HF Energy	-393.621939
Nuclear repulsion energy	317.955829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3296	9.53
2	A	3655	3261	9.49
3	A	3476	3102	212.74
4	A	3470	3097	16.72
5	A	3375	3011	9.80
6	A	3341	2981	1.65
7	A	3205	2860	33.06
8	A	1849	1650	8.89
9	A	1813	1618	32.58
10	A	1716	1531	127.99
11	A	1665	1486	1.09
12	A	1497	1336	0.93
13	A	1475	1316	23.43
14	A	1465	1308	1.83
15	A	1399	1249	10.47
16	A	1323	1181	2.30
17	A	1276	1139	3.91
18	A	1235	1102	62.46
19	A	1204	1074	63.68
20	A	1120	999	20.33
21	A	1068	954	16.42
22	A	1014	905	7.10
23	A	956	853	77.63
24	A	830	740	124.86
25	A	789	704	19.64
26	A	670	597	13.92
27	A	633	565	70.09
28	A	560	500	13.41
29	A	503	449	47.10
30	A	414	369	8.12
31	A	330	294	1.22
32	A	316	282	2.79
33	A	245	219	23.21
34	A	226	201	32.97
35	A	173	154	0.02
36	A	65	58	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.562	0.014
O2	2.104	-0.362	-0.365
O3	0.376	-1.603	0.549
C4	-0.080	0.701	-0.315
C5	-1.542	0.456	0.192
O6	-2.145	-0.700	-0.399
N7	0.456	1.972	0.230
H8	2.593	-1.205	-0.126
H9	-0.103	0.795	-1.414
H10	-1.522	0.397	1.301
H11	-2.150	1.332	-0.086
H12	-1.634	-1.458	0.013
H13	1.382	2.182	-0.183
H14	0.574	1.907	1.259

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3833	1.2408	1.5678	2.5487	2.9659	2.5647	1.9206	2.1624	2.8134	3.4969	2.5823	2.8149	2.7734
O2	1.3833		2.3152	2.4298	3.7772	4.2626	2.9187	1.0034	2.7039	4.0619	4.5869	3.9128	2.6513	3.1824
O3	1.2408	2.3152		2.5021	2.8352	2.8405	3.5894	2.3514	3.1357	2.8575	3.9230	2.0845	3.9845	3.5861
C4	1.5678	2.4298	2.5021		1.5659	2.4969	1.4830	3.2886	1.1037	2.1865	2.1754	2.6796	2.0860	2.0874
C5	2.5487	3.7772	2.8352	1.5659		1.4316	2.5079	4.4667	2.1828	1.1103	1.1022	1.9239	3.4164	2.7781
O6	2.9659	4.2626	2.8405	2.4969	1.4316		3.7816	4.7728	2.7272	2.1169	2.0556	1.0028	4.5607	4.1155
N7	2.5647	2.9187	3.5894	1.4830	2.5079	3.7816		3.8454	2.0977	2.7454	2.7016	4.0217	1.0364	1.0370
H8	1.9206	1.0034	2.3514	3.2886	4.4667	4.7728	3.8454		3.5958	4.6406	5.3785	4.2361	3.5978	3.9597
H9	2.1624	2.7039	3.1357	1.1037	2.1828	2.7272	2.0977	3.5958		3.0892	2.4981	3.0748	2.3760	2.9727
H10	2.8134	4.0619	2.8575	2.1865	1.1103	2.1169	2.7454	4.6406	3.0892		1.7860	2.2611	3.7184	2.5834
H11	3.4969	4.5869	3.9230	2.1754	1.1022	2.0556	2.7016	5.3785	2.4981	1.7860		2.8384	3.6345	3.0912
H12	2.5823	3.9128	2.0845	2.6796	1.9239	1.0028	4.0217	4.2361	3.0748	2.2611	2.8384		4.7313	4.2126
H13	2.8149	2.6513	3.9845	2.0860	3.4164	4.5607	1.0364	3.5978	2.3760	3.7184	3.6345	4.7313		1.6761
H14	2.7734	3.1824	3.5861	2.0874	2.7781	4.1155	1.0370	3.9597	2.9727	2.5834	3.0912	4.2126	1.6761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.077	C1	C4	C5	108.841
C1	C4	N7	114.395	C1	C4	H9	106.793
O2	C1	O3	123.747	O2	C1	C4	110.688
O3	C1	C4	125.562	C4	C5	O6	112.741
C4	C5	H10	108.370	C4	C5	H11	107.982
C4	N7	H13	110.529	C4	N7	H14	110.608
C5	C4	N7	110.656	C5	C4	H9	108.455
C5	O6	H12	103.010	O6	C5	H10	112.158
O6	C5	H11	107.737	N7	C4	H9	107.477
H10	C5	H11	107.650	H13	N7	H14	107.871

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/STO-3G

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	0.202
2	O	-0.215
3	O	-0.215
4	C	-0.015
5	C	-0.052
6	O	-0.279
7	N	-0.359
8	H	0.214
9	H	0.094
10	H	0.051
11	H	0.081
12	H	0.178
13	H	0.161
14	H	0.153

	x	y	z	Total
	3.560	-0.949	0.812	3.772
CHELPG
AIM
ESP

	x	y	z
x	5.489	0.018	0.113
y	0.018	4.911	-0.027
z	0.113	-0.027	2.827

<r²>	220.997
(<r²>)^1/2	14.866

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)