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	hartrees
Energy at 0K	-398.969103
Energy at 298.15K	-398.979056
HF Energy	-398.969103
Nuclear repulsion energy	324.875098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3712	3559	34.72
2	A	3693	3540	107.81
3	A	3566	3418	0.90
4	A	3479	3335	0.38
5	A	3125	2996	26.78
6	A	3052	2926	13.96
7	A	2969	2847	73.01
8	A	1788	1714	227.30
9	A	1681	1611	29.28
10	A	1532	1469	1.01
11	A	1452	1392	54.13
12	A	1394	1336	2.33
13	A	1388	1331	18.50
14	A	1368	1311	67.07
15	A	1321	1267	12.21
16	A	1234	1183	6.14
17	A	1195	1145	15.18
18	A	1174	1126	170.96
19	A	1141	1094	61.70
20	A	1093	1048	111.59
21	A	1025	983	38.90
22	A	985	945	2.98
23	A	888	851	185.01
24	A	802	769	26.32
25	A	731	700	41.53
26	A	653	626	82.47
27	A	585	561	181.93
28	A	557	534	18.26
29	A	524	502	37.32
30	A	413	396	8.22
31	A	307	294	4.60
32	A	289	278	9.30
33	A	247	237	26.74
34	A	226	216	14.39
35	A	161	155	1.65
36	A	28	27	0.32

Atom	x (Å)	y (Å)	z (Å)
C1	0.774	-0.550	-0.003
O2	2.064	-0.353	-0.353
O3	0.383	-1.569	0.539
C4	-0.086	0.681	-0.314
C5	-1.517	0.453	0.192
O6	-2.110	-0.691	-0.381
N7	0.451	1.929	0.226
H8	2.554	-1.158	-0.112
H9	-0.123	0.773	-1.406
H10	-1.501	0.400	1.293
H11	-2.116	1.321	-0.091
H12	-1.637	-1.450	-0.009
H13	1.357	2.140	-0.183
H14	0.579	1.859	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3511	1.2181	1.5331	2.5079	2.9121	2.5102	1.8839	2.1267	2.7847	3.4436	2.5740	2.7586	2.7139
O2	1.3511		2.2577	2.3856	3.7103	4.1877	2.8535	0.9724	2.6758	3.9977	4.5101	3.8759	2.5972	3.1002
O3	1.2181	2.2577		2.4510	2.7957	2.7987	3.5123	2.3028	3.0853	2.8273	3.8719	2.0969	3.9020	3.5024
C4	1.5331	2.3856	2.4510		1.5349	2.4463	1.4621	3.2230	1.0966	2.1596	2.1403	2.6539	2.0563	2.0544
C5	2.5079	3.7103	2.7957	1.5349		1.4105	2.4602	4.3879	2.1445	1.1020	1.0923	1.9177	3.3534	2.7290
O6	2.9121	4.1877	2.7987	2.4463	1.4105		3.7138	4.6948	2.6718	2.0891	2.0326	0.9688	4.4805	4.0414
N7	2.5102	2.8535	3.5123	1.4621	2.4602	3.7138		3.7499	2.0814	2.6995	2.6572	3.9797	1.0158	1.0173
H8	1.8839	0.9724	2.3028	3.2230	4.3879	4.6948	3.7499		3.5449	4.5648	5.2867	4.2026	3.5092	3.8481
H9	2.1267	2.6758	3.0853	1.0966	2.1445	2.6718	2.0814	3.5449		3.0532	2.4496	3.0305	2.3578	2.9388
H10	2.7847	3.9977	2.8273	2.1596	1.1020	2.0891	2.6995	4.5648	3.0532		1.7728	2.2668	3.6569	2.5405
H11	3.4436	4.5101	3.8719	2.1403	1.0923	2.0326	2.6572	5.2867	2.4496	1.7728		2.8135	3.5693	3.0498
H12	2.5740	3.8759	2.0969	2.6539	1.9177	0.9688	3.9797	4.2026	3.0305	2.2668	2.8135		4.6786	4.1716
H13	2.7586	2.5972	3.9020	2.0563	3.3534	4.4805	1.0158	3.5092	2.3578	3.6569	3.5693	4.6786		1.6399
H14	2.7139	3.1002	3.5024	2.0544	2.7290	4.0414	1.0173	3.8481	2.9388	2.5405	3.0498	4.1716	1.6399

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.227	C1	C4	C5	109.657
C1	C4	N7	113.853	C1	C4	H9	106.763
O2	C1	O3	122.905	O2	C1	C4	111.451
O3	C1	C4	125.585	C4	C5	O6	112.240
C4	C5	H10	108.858	C4	C5	H11	107.924
C4	N7	H13	110.879	C4	N7	H14	110.631
C5	C4	N7	110.322	C5	C4	H9	107.998
C5	O6	H12	105.923	O6	C5	H10	111.917
O6	C5	H11	107.936	N7	C4	H9	108.017
H10	C5	H11	107.788	H13	N7	H14	107.531

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: TPSSh/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	0.593
2	O	-0.495
3	O	-0.488
4	C	-0.095
5	C	0.036
6	O	-0.559
7	N	-0.611
8	H	0.338
9	H	0.178
10	H	0.097
11	H	0.147
12	H	0.333
13	H	0.270
14	H	0.257

	x	y	z	Total
	3.431	0.253	0.738	3.518
CHELPG
AIM
ESP

	x	y	z
x	8.069	0.208	0.021
y	0.208	7.705	-0.033
z	0.021	-0.033	5.546

<r²>	216.825
(<r²>)^1/2	14.725

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: TPSSh/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)