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	hartrees
Energy at 0K	-398.839051
Energy at 298.15K	-398.848995
HF Energy	-398.839051
Nuclear repulsion energy	325.351806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3650	67.54
2	A	3779	3628	84.82
3	A	3639	3494	8.85
4	A	3539	3398	2.27
5	A	3138	3013	16.21
6	A	3067	2945	12.25
7	A	3007	2887	50.97
8	A	1808	1736	292.74
9	A	1670	1603	41.18
10	A	1501	1441	4.44
11	A	1427	1370	26.38
12	A	1395	1339	23.40
13	A	1384	1329	42.30
14	A	1373	1318	28.06
15	A	1311	1258	14.13
16	A	1238	1188	15.94
17	A	1192	1145	15.88
18	A	1168	1121	198.14
19	A	1138	1093	25.33
20	A	1109	1065	126.44
21	A	1029	988	35.33
22	A	995	955	2.31
23	A	848	814	144.05
24	A	811	779	66.25
25	A	741	712	24.19
26	A	628	603	102.66
27	A	581	557	9.17
28	A	541	519	216.52
29	A	512	491	8.99
30	A	445	427	9.13
31	A	299	287	5.96
32	A	286	275	17.65
33	A	267	256	26.80
34	A	210	202	3.57
35	A	156	150	4.77
36	A	32	30	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.797	-0.532	0.012
O2	2.070	-0.328	-0.374
O3	0.435	-1.553	0.559
C4	-0.094	0.671	-0.306
C5	-1.524	0.423	0.188
O6	-2.114	-0.716	-0.390
N7	0.406	1.932	0.228
H8	2.583	-1.119	-0.147
H9	-0.128	0.754	-1.400
H10	-1.523	0.365	1.288
H11	-2.126	1.289	-0.098
H12	-1.667	-1.492	-0.029
H13	1.299	2.187	-0.180
H14	0.518	1.895	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3460	1.2137	1.5307	2.5157	2.9446	2.5039	1.8870	2.1221	2.7951	3.4456	2.6446	2.7718	2.7328
O2	1.3460		2.2464	2.3851	3.7143	4.2023	2.8704	0.9694	2.6561	4.0189	4.5056	3.9293	2.6384	3.1541
O3	1.2137	2.2464		2.4444	2.8069	2.8456	3.5007	2.3032	3.0785	2.8357	3.8815	2.1831	3.9094	3.5153
C4	1.5307	2.3851	2.4444		1.5323	2.4519	1.4575	3.2248	1.0976	2.1618	2.1338	2.6887	2.0626	2.0619
C5	2.5157	3.7143	2.8069	1.5323		1.4074	2.4497	4.3997	2.1396	1.1015	1.0927	1.9329	3.3483	2.7266
O6	2.9446	4.2023	2.8456	2.4519	1.4074		3.7074	4.7211	2.6697	2.0816	2.0263	0.9655	4.4856	4.0487
N7	2.5039	2.8704	3.5007	1.4575	2.4497	3.7074		3.7665	2.0785	2.7017	2.6327	4.0107	1.0139	1.0155
H8	1.8870	0.9694	2.3032	3.2248	4.3997	4.7211	3.7665		3.5254	4.5957	5.2895	4.2683	3.5470	3.9070
H9	2.1221	2.6561	3.0785	1.0976	2.1396	2.6697	2.0785	3.5254		3.0528	2.4442	3.0485	2.3612	2.9441
H10	2.7951	4.0189	2.8357	2.1618	1.1015	2.0816	2.7017	4.5957	3.0528		1.7712	2.2810	3.6654	2.5512
H11	3.4456	4.5056	3.8815	2.1338	1.0927	2.0263	2.6327	5.2895	2.4442	1.7712		2.8195	3.5414	3.0230
H12	2.6446	3.9293	2.1831	2.6887	1.9329	0.9655	4.0107	4.2683	3.0485	2.2810	2.8195		4.7280	4.2248
H13	2.7718	2.6384	3.9094	2.0626	3.3483	4.4856	1.0139	3.5470	2.3612	3.6654	3.5414	4.7280		1.6435
H14	2.7328	3.1541	3.5153	2.0619	2.7266	4.0487	1.0155	3.9070	2.9441	2.5512	3.0230	4.2248	1.6435

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.066	C1	C4	C5	110.429
C1	C4	N7	113.822	C1	C4	H9	106.520
O2	C1	O3	122.621	O2	C1	C4	111.849
O3	C1	C4	125.524	C4	C5	O6	112.964
C4	C5	H10	109.238	C4	C5	H11	107.577
C4	N7	H13	111.894	C4	N7	H14	111.736
C5	C4	N7	110.016	C5	C4	H9	107.747
C5	O6	H12	107.624	O6	C5	H10	111.555
O6	C5	H11	107.622	N7	C4	H9	108.048
H10	C5	H11	107.659	H13	N7	H14	108.164

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/6-31+G**

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	0.424
2	O	-0.440
3	O	-0.495
4	C	-0.220
5	C	-0.103
6	O	-0.495
7	N	-0.557
8	H	0.376
9	H	0.205
10	H	0.142
11	H	0.175
12	H	0.372
13	H	0.314
14	H	0.300

	x	y	z	Total
	3.298	0.626	0.688	3.426
CHELPG
AIM
ESP

	x	y	z
x	8.910	0.047	-0.253
y	0.047	9.005	-0.220
z	-0.253	-0.220	6.829

<r²>	216.570
(<r²>)^1/2	14.716

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)