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	hartrees
Energy at 0K	-396.769760
Energy at 298.15K	-396.780150
HF Energy	-396.769760
Nuclear repulsion energy	328.493232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4162	3769	79.99
2	A	4115	3726	120.30
3	A	3830	3468	8.63
4	A	3738	3385	3.24
5	A	3258	2950	32.88
6	A	3206	2903	20.39
7	A	3152	2854	50.54
8	A	1995	1806	335.41
9	A	1799	1629	38.18
10	A	1632	1478	2.75
11	A	1563	1416	35.57
12	A	1542	1396	36.79
13	A	1515	1372	60.90
14	A	1498	1357	3.72
15	A	1437	1301	16.60
16	A	1350	1222	41.79
17	A	1297	1174	118.76
18	A	1278	1157	130.75
19	A	1220	1105	16.16
20	A	1205	1092	123.62
21	A	1117	1012	33.49
22	A	1072	971	0.15
23	A	949	859	188.49
24	A	892	808	36.65
25	A	816	739	30.32
26	A	663	601	93.58
27	A	627	568	33.07
28	A	561	508	109.04
29	A	528	478	110.29
30	A	481	436	6.35
31	A	323	292	7.67
32	A	310	281	18.34
33	A	287	260	24.26
34	A	227	206	1.82
35	A	174	157	3.78
36	A	44	40	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.812	-0.512	0.023
O2	2.052	-0.299	-0.392
O3	0.497	-1.513	0.575
C4	-0.113	0.655	-0.301
C5	-1.531	0.387	0.196
O6	-2.100	-0.736	-0.396
N7	0.366	1.919	0.223
H8	2.571	-1.057	-0.171
H9	-0.143	0.727	-1.384
H10	-1.526	0.306	1.283
H11	-2.140	1.241	-0.069
H12	-1.654	-1.497	-0.065
H13	1.248	2.165	-0.173
H14	0.478	1.884	1.216

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3249	1.1864	1.5235	2.5153	2.9506	2.4795	1.8520	2.1038	2.7789	3.4345	2.6567	2.7185	2.6967
O2	1.3249		2.1975	2.3671	3.6950	4.1749	2.8532	0.9457	2.6178	3.9967	4.4777	3.9082	2.6002	3.1348
O3	1.1864	2.1975		2.4169	2.8050	2.8797	3.4532	2.2507	3.0442	2.8118	3.8675	2.2444	3.8277	3.4573
C4	1.5235	2.3671	2.4169		1.5265	2.4278	1.4494	3.1862	1.0861	2.1509	2.1234	2.6570	2.0363	2.0391
C5	2.5153	3.6950	2.8050	1.5265		1.3914	2.4383	4.3643	2.1305	1.0894	1.0820	1.9055	3.3196	2.7047
O6	2.9506	4.1749	2.8797	2.4278	1.3914		3.6760	4.6875	2.6357	2.0577	2.0043	0.9415	4.4356	4.0134
N7	2.4795	2.8532	3.4532	1.4494	2.4383	3.6760		3.7255	2.0643	2.7024	2.6125	3.9784	0.9980	0.9999
H8	1.8520	0.9457	2.2507	3.1862	4.3643	4.6875	3.7255		3.4672	4.5563	5.2431	4.2489	3.4829	3.8673
H9	2.1038	2.6178	3.0442	1.0861	2.1305	2.6357	2.0643	3.4672		3.0333	2.4460	2.9942	2.3385	2.9124
H10	2.7789	3.9967	2.8118	2.1509	1.0894	2.0577	2.7024	4.5563	3.0333		1.7542	2.2547	3.6426	2.5512
H11	3.4345	4.4777	3.8675	2.1234	1.0820	2.0043	2.6125	5.2431	2.4460	1.7542		2.7802	3.5139	2.9865
H12	2.6567	3.9082	2.2444	2.6570	1.9055	0.9415	3.9784	4.2489	2.9942	2.2547	2.7802		4.6729	4.1966
H13	2.7185	2.6002	3.8277	2.0363	3.3196	4.4356	0.9980	3.4829	2.3385	3.6426	3.5139	4.6729		1.6127
H14	2.6967	3.1348	3.4573	2.0391	2.7047	4.0134	0.9999	3.8673	2.9124	2.5512	2.9865	4.1966	1.6127

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.146	C1	C4	C5	111.113
C1	C4	N7	113.010	C1	C4	H9	106.240
O2	C1	O3	122.004	O2	C1	C4	112.228
O3	C1	C4	125.767	C4	C5	O6	112.537
C4	C5	H10	109.480	C4	C5	H11	107.758
C4	N7	H13	111.284	C4	N7	H14	111.401
C5	C4	N7	110.010	C5	C4	H9	108.080
C5	O6	H12	107.973	O6	C5	H10	111.502
O6	C5	H11	107.597	N7	C4	H9	108.161
H10	C5	H11	107.767	H13	N7	H14	107.649

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/6-31G(2df,p)

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	0.600
2	O	-0.515
3	O	-0.479
4	C	-0.089
5	C	0.033
6	O	-0.584
7	N	-0.647
8	H	0.349
9	H	0.161
10	H	0.113
11	H	0.154
12	H	0.349
13	H	0.285
14	H	0.271

	x	y	z	Total
	2.992	0.612	0.591	3.111
CHELPG
AIM
ESP

	x	y	z
x	7.152	0.122	-0.195
y	0.122	7.126	-0.184
z	-0.195	-0.184	5.762

<r²>	212.803
(<r²>)^1/2	14.588

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)