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	hartrees
Energy at 0K	-398.827732
Energy at 298.15K	-398.837726
HF Energy	-398.365221
Nuclear repulsion energy	326.035032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3646	59.70
2	A	3752	3600	77.60
3	A	3602	3456	5.20
4	A	3512	3370	1.95
5	A	3134	3007	18.51
6	A	3079	2954	12.65
7	A	3017	2895	44.50
8	A	1783	1711	244.01
9	A	1667	1599	30.05
10	A	1515	1454	3.53
11	A	1436	1378	32.65
12	A	1410	1353	5.31
13	A	1396	1340	44.61
14	A	1388	1332	13.69
15	A	1324	1270	11.72
16	A	1252	1201	13.78
17	A	1193	1145	4.23
18	A	1161	1114	211.31
19	A	1133	1087	45.54
20	A	1093	1048	99.93
21	A	1033	991	38.60
22	A	1002	961	0.59
23	A	878	842	163.98
24	A	820	786	25.01
25	A	746	716	21.38
26	A	625	600	85.46
27	A	587	564	15.08
28	A	529	508	181.35
29	A	509	488	12.05
30	A	451	433	8.15
31	A	294	282	4.95
32	A	285	273	16.55
33	A	266	255	21.58
34	A	209	201	2.73
35	A	156	150	4.27
36	A	37	35	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	0.789	-0.533	0.012
O2	2.060	-0.333	-0.384
O3	0.429	-1.543	0.572
C4	-0.094	0.670	-0.307
C5	-1.516	0.425	0.190
O6	-2.108	-0.711	-0.395
N7	0.411	1.928	0.230
H8	2.563	-1.124	-0.149
H9	-0.129	0.753	-1.395
H10	-1.504	0.360	1.284
H11	-2.116	1.288	-0.084
H12	-1.647	-1.479	-0.045
H13	1.309	2.161	-0.168
H14	0.526	1.873	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3459	1.2093	1.5266	2.5033	2.9313	2.4993	1.8761	2.1160	2.7699	3.4310	2.6144	2.7501	2.7114
O2	1.3459		2.2446	2.3773	3.7005	4.1851	2.8646	0.9664	2.6440	3.9951	4.4899	3.8949	2.6136	3.1363
O3	1.2093	2.2446		2.4379	2.7931	2.8395	3.4872	2.2911	3.0741	2.8038	3.8634	2.1670	3.8783	3.4807
C4	1.5266	2.3773	2.4379		1.5265	2.4437	1.4579	3.2097	1.0914	2.1480	2.1264	2.6646	2.0523	2.0508
C5	2.5033	3.7005	2.7931	1.5265		1.4080	2.4445	4.3765	2.1317	1.0956	1.0869	1.9231	3.3357	2.7127
O6	2.9313	4.1851	2.8395	2.4437	1.4080		3.7013	4.6955	2.6571	2.0807	2.0238	0.9614	4.4698	4.0335
N7	2.4993	2.8646	3.4872	1.4579	2.4445	3.7013		3.7530	2.0765	2.6896	2.6258	3.9899	1.0096	1.0114
H8	1.8761	0.9664	2.2911	3.2097	4.3765	4.6955	3.7530		3.5099	4.5597	5.2648	4.2262	3.5162	3.8784
H9	2.1160	2.6440	3.0741	1.0914	2.1317	2.6571	2.0765	3.5099		3.0362	2.4401	3.0179	2.3573	2.9312
H10	2.7699	3.9951	2.8038	2.1480	1.0956	2.0807	2.6896	4.5597	3.0362		1.7632	2.2738	3.6419	2.5324
H11	3.4310	4.4899	3.8634	2.1264	1.0869	2.0238	2.6258	5.2648	2.4401	1.7632		2.8077	3.5358	3.0101
H12	2.6144	3.8949	2.1670	2.6646	1.9231	0.9614	3.9899	4.2262	3.0179	2.2738	2.8077		4.6912	4.1951
H13	2.7501	2.6136	3.8783	2.0523	3.3357	4.4698	1.0096	3.5162	2.3573	3.6419	3.5358	4.6912		1.6307
H14	2.7114	3.1363	3.4807	2.0508	2.7127	4.0335	1.0114	3.8784	2.9312	2.5324	3.0101	4.1951	1.6307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.321	C1	C4	C5	110.147
C1	C4	N7	113.722	C1	C4	H9	106.668
O2	C1	O3	122.825	O2	C1	C4	111.549
O3	C1	C4	125.612	C4	C5	O6	112.699
C4	C5	H10	108.893	C4	C5	H11	107.719
C4	N7	H13	111.258	C4	N7	H14	111.016
C5	C4	N7	109.966	C5	C4	H9	107.879
C5	O6	H12	106.998	O6	C5	H10	111.818
O6	C5	H11	107.730	N7	C4	H9	108.231
H10	C5	H11	107.778	H13	N7	H14	107.589

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/cc-pVTZ

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	0.260
2	O	-0.261
3	O	-0.315
4	C	-0.034
5	C	0.000
6	O	-0.366
7	N	-0.340
8	H	0.223
9	H	0.134
10	H	0.067
11	H	0.118
12	H	0.222
13	H	0.152
14	H	0.139

	x	y	z	Total
	2.943	0.554	0.594	3.053
CHELPG
AIM
ESP

	x	y	z
x	8.647	0.043	-0.272
y	0.043	8.458	-0.200
z	-0.272	-0.200	6.629

<r²>	214.810
(<r²>)^1/2	14.656

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)