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	hartrees
Energy at 0K	-398.797373
Energy at 298.15K	-398.807409
HF Energy	-398.797373
Nuclear repulsion energy	325.787138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3711	3550	4.44
2	A	3705	3545	152.70
3	A	3597	3441	2.69
4	A	3505	3354	0.63
5	A	3138	3003	23.52
6	A	3061	2928	13.17
7	A	2982	2853	68.62
8	A	1824	1745	239.68
9	A	1703	1630	35.71
10	A	1534	1467	1.29
11	A	1466	1402	55.89
12	A	1406	1346	11.74
13	A	1401	1340	26.21
14	A	1389	1329	57.33
15	A	1334	1276	11.17
16	A	1249	1195	7.59
17	A	1215	1163	38.57
18	A	1197	1145	174.65
19	A	1162	1112	38.76
20	A	1123	1075	111.80
21	A	1038	993	41.85
22	A	1003	959	1.62
23	A	896	857	195.03
24	A	816	781	32.29
25	A	745	713	42.46
26	A	660	631	89.17
27	A	593	567	185.95
28	A	567	543	29.17
29	A	534	511	31.46
30	A	424	405	8.39
31	A	315	302	5.05
32	A	299	286	9.40
33	A	253	242	30.51
34	A	230	220	13.15
35	A	166	159	1.98
36	A	28	26	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.777	-0.545	-0.001
O2	2.061	-0.343	-0.353
O3	0.396	-1.563	0.536
C4	-0.088	0.678	-0.311
C5	-1.516	0.445	0.190
O6	-2.105	-0.696	-0.379
N7	0.440	1.925	0.226
H8	2.552	-1.147	-0.114
H9	-0.127	0.769	-1.404
H10	-1.505	0.395	1.291
H11	-2.118	1.311	-0.097
H12	-1.633	-1.453	-0.004
H13	1.342	2.144	-0.183
H14	0.566	1.860	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3458	1.2133	1.5295	2.5049	2.9108	2.5026	1.8776	2.1236	2.7861	3.4402	2.5753	2.7535	2.7104
O2	1.3458		2.2473	2.3796	3.7025	4.1806	2.8469	0.9719	2.6694	3.9954	4.5013	3.8720	2.5944	3.0981
O3	1.2133	2.2473		2.4444	2.7944	2.8008	3.5021	2.2900	3.0784	2.8316	3.8709	2.1022	3.8933	3.4970
C4	1.5295	2.3796	2.4444		1.5308	2.4412	1.4565	3.2156	1.0977	2.1574	2.1367	2.6494	2.0526	2.0505
C5	2.5049	3.7025	2.7944	1.5308		1.4043	2.4530	4.3789	2.1389	1.1027	1.0932	1.9114	3.3463	2.7244
O6	2.9108	4.1806	2.8008	2.4412	1.4043		3.7028	4.6863	2.6665	2.0829	2.0272	0.9678	4.4710	4.0324
N7	2.5026	2.8469	3.5021	1.4565	2.4530	3.7028		3.7432	2.0768	2.6945	2.6499	3.9696	1.0149	1.0163
H8	1.8776	0.9719	2.2900	3.2156	4.3789	4.6863	3.7432		3.5370	4.5620	5.2773	4.1971	3.5070	3.8465
H9	2.1236	2.6694	3.0784	1.0977	2.1389	2.6665	2.0768	3.5370		3.0503	2.4427	3.0271	2.3537	2.9357
H10	2.7861	3.9954	2.8316	2.1574	1.1027	2.0829	2.6945	4.5620	3.0503		1.7727	2.2602	3.6530	2.5376
H11	3.4402	4.5013	3.8709	2.1367	1.0932	2.0272	2.6499	5.2773	2.4427	1.7727		2.8083	3.5600	3.0445
H12	2.5753	3.8720	2.1022	2.6494	1.9114	0.9678	3.9696	4.1971	3.0271	2.2602	2.8083		4.6714	4.1636
H13	2.7535	2.5944	3.8933	2.0526	3.3463	4.4710	1.0149	3.5070	2.3537	3.6530	3.5600	4.6714		1.6392
H14	2.7104	3.0981	3.4970	2.0505	2.7244	4.0324	1.0163	3.8465	2.9357	2.5376	3.0445	4.1636	1.6392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.102	C1	C4	C5	109.876
C1	C4	N7	113.860	C1	C4	H9	106.707
O2	C1	O3	122.754	O2	C1	C4	111.540
O3	C1	C4	125.656	C4	C5	O6	112.487
C4	C5	H10	108.929	C4	C5	H11	107.875
C4	N7	H13	111.044	C4	N7	H14	110.782
C5	C4	N7	110.373	C5	C4	H9	107.793
C5	O6	H12	105.906	O6	C5	H10	111.811
O6	C5	H11	107.879	N7	C4	H9	107.977
H10	C5	H11	107.668	H13	N7	H14	107.613

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/6-31G*

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	0.595
2	O	-0.578
3	O	-0.487
4	C	-0.152
5	C	-0.067
6	O	-0.639
7	N	-0.732
8	H	0.428
9	H	0.219
10	H	0.138
11	H	0.192
12	H	0.428
13	H	0.335
14	H	0.320

	x	y	z	Total
	3.635	0.285	0.722	3.717
CHELPG
AIM
ESP

	x	y	z
x	7.767	0.211	0.002
y	0.211	7.477	-0.039
z	0.002	-0.039	5.428

<r²>	215.930
(<r²>)^1/2	14.695

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)