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	hartrees
Energy at 0K	-398.303123
Energy at 298.15K	-398.313029
HF Energy	-398.046443
Nuclear repulsion energy	321.632509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3683	3683	6.66
2	A	3630	3630	28.36
3	A	3611	3611	46.23
4	A	3560	3560	2.64
5	A	3188	3188	16.83
6	A	3098	3098	10.42
7	A	3038	3038	49.46
8	A	1735	1735	47.76
9	A	1688	1688	161.75
10	A	1563	1563	2.66
11	A	1440	1440	19.06
12	A	1416	1416	6.46
13	A	1413	1413	15.09
14	A	1385	1385	35.93
15	A	1345	1345	22.71
16	A	1263	1263	13.75
17	A	1195	1195	15.30
18	A	1161	1161	28.62
19	A	1127	1127	212.06
20	A	1050	1050	28.07
21	A	1020	1020	102.55
22	A	995	995	30.10
23	A	810	810	28.11
24	A	720	720	32.86
25	A	686	686	297.26
26	A	637	637	161.93
27	A	579	579	4.66
28	A	557	557	277.47
29	A	512	512	24.45
30	A	440	440	7.19
31	A	306	306	9.64
32	A	283	283	8.83
33	A	266	266	39.53
34	A	218	218	5.67
35	A	164	164	3.71
36	A	33	33	1.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.772	-0.557	0.010
O2	2.084	-0.388	-0.359
O3	0.358	-1.588	0.555
C4	-0.074	0.680	-0.310
C5	-1.513	0.481	0.192
O6	-2.148	-0.672	-0.389
N7	0.487	1.933	0.224
H8	2.642	-1.167	-0.159
H9	-0.109	0.762	-1.402
H10	-1.504	0.433	1.292
H11	-2.086	1.361	-0.098
H12	-1.764	-1.499	-0.043
H13	1.371	2.199	-0.202
H14	0.578	1.942	1.238

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3736	1.2371	1.5325	2.5160	2.9491	2.5161	1.9748	2.1236	2.7933	3.4439	2.7049	2.8291	2.7911
O2	1.3736		2.2924	2.4076	3.7408	4.2414	2.8769	0.9799	2.6860	4.0339	4.5293	4.0170	2.6879	3.2006
O3	1.2371	2.2924		2.4659	2.8134	2.8305	3.5397	2.4298	3.0938	2.8457	3.8861	2.2063	3.9933	3.6023
C4	1.5325	2.4076	2.4659		1.5370	2.4773	1.4730	3.2882	1.0954	2.1616	2.1352	2.7701	2.0992	2.1006
C5	2.5160	3.7408	2.8134	1.5370		1.4385	2.4718	4.4839	2.1424	1.1011	1.0897	2.0091	3.3800	2.7569
O6	2.9491	4.2414	2.8305	2.4773	1.4385		3.7557	4.8214	2.6912	2.1116	2.0549	0.9749	4.5456	4.1120
N7	2.5161	2.8769	3.5397	1.4730	2.4718	3.7557		3.7956	2.0899	2.7122	2.6554	4.1126	1.0168	1.0185
H8	1.9748	0.9799	2.4298	3.2882	4.4839	4.8214	3.7956		3.5825	4.6754	5.3625	4.4199	3.5990	3.9849
H9	2.1236	2.6860	3.0938	1.0954	2.1424	2.6912	2.0899	3.5825		3.0513	2.4433	3.1138	2.3859	2.9716
H10	2.7933	4.0339	2.8457	2.1616	1.1011	2.1116	2.7122	4.6754	3.0513		1.7695	2.3621	3.6903	2.5718
H11	3.4439	4.5293	3.8861	2.1352	1.0897	2.0549	2.6554	5.3625	2.4433	1.7695		2.8785	3.5588	3.0363
H12	2.7049	4.0170	2.2063	2.7701	2.0091	0.9749	4.1126	4.4199	3.1138	2.3621	2.8785		4.8503	4.3542
H13	2.8291	2.6879	3.9933	2.0992	3.3800	4.5456	1.0168	3.5990	2.3859	3.6903	3.5588	4.8503		1.6644
H14	2.7911	3.2006	3.6023	2.1006	2.7569	4.1120	1.0185	3.9849	2.9716	2.5718	3.0363	4.3542	1.6644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.026	C1	C4	C5	110.105
C1	C4	N7	113.668	C1	C4	H9	106.641
O2	C1	O3	122.732	O2	C1	C4	111.767
O3	C1	C4	125.490	C4	C5	O6	112.682
C4	C5	H10	108.918	C4	C5	H11	107.535
C4	N7	H13	113.684	C4	N7	H14	113.685
C5	C4	N7	110.387	C5	C4	H9	107.766
C5	O6	H12	111.248	O6	C5	H10	111.812
O6	C5	H11	107.945	N7	C4	H9	108.020
H10	C5	H11	107.737	H13	N7	H14	109.720

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/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	0.531
2	O	-0.580
3	O	-0.443
4	C	-0.070
5	C	0.001
6	O	-0.641
7	N	-0.700
8	H	0.398
9	H	0.204
10	H	0.127
11	H	0.180
12	H	0.388
13	H	0.312
14	H	0.293

	x	y	z	Total
	3.547	0.552	1.002	3.727
CHELPG
AIM
ESP

	x	y	z
x	7.332	0.364	-0.220
y	0.364	7.408	-0.225
z	-0.220	-0.225	5.237

<r²>	220.703
(<r²>)^1/2	14.856

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)