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	hartrees
Energy at 0K	-398.512820
Energy at 298.15K	-398.522913
HF Energy	-398.512820
Nuclear repulsion energy	326.652725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3738	3552	11.20
2	A	3732	3547	158.91
3	A	3618	3438	3.55
4	A	3526	3351	0.91
5	A	3153	2996	21.85
6	A	3075	2922	11.91
7	A	2996	2847	66.15
8	A	1845	1753	245.23
9	A	1709	1624	38.18
10	A	1537	1460	1.51
11	A	1475	1401	53.54
12	A	1414	1344	35.86
13	A	1409	1339	54.54
14	A	1401	1331	19.33
15	A	1340	1273	11.48
16	A	1256	1193	8.89
17	A	1226	1165	49.87
18	A	1209	1149	158.38
19	A	1174	1116	38.20
20	A	1139	1083	106.82
21	A	1046	994	42.76
22	A	1011	961	0.85
23	A	905	860	194.67
24	A	823	782	33.21
25	A	753	716	44.15
26	A	665	632	89.53
27	A	598	568	183.54
28	A	573	545	31.05
29	A	540	513	32.80
30	A	427	406	8.32
31	A	317	301	5.23
32	A	302	287	9.77
33	A	254	241	27.50
34	A	233	222	16.35
35	A	169	161	1.71
36	A	31	29	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.767	-0.547	-0.004
O2	2.051	-0.353	-0.343
O3	0.373	-1.563	0.526
C4	-0.084	0.680	-0.314
C5	-1.507	0.455	0.188
O6	-2.094	-0.686	-0.373
N7	0.453	1.917	0.224
H8	2.532	-1.162	-0.102
H9	-0.122	0.771	-1.407
H10	-1.494	0.409	1.290
H11	-2.107	1.322	-0.101
H12	-1.617	-1.438	0.005
H13	1.359	2.125	-0.183
H14	0.579	1.846	1.229

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3425	1.2113	1.5249	2.4929	2.8876	2.4951	1.8712	2.1201	2.7745	3.4297	2.5450	2.7433	2.6989
O2	1.3425		2.2441	2.3720	3.6878	4.1585	2.8338	0.9707	2.6680	3.9764	4.4896	3.8413	2.5785	3.0782
O3	1.2113	2.2441		2.4375	2.7785	2.7674	3.4942	2.2840	3.0699	2.8201	3.8552	2.0606	3.8830	3.4864
C4	1.5249	2.3720	2.4375		1.5261	2.4307	1.4526	3.2056	1.0975	2.1522	2.1333	2.6337	2.0465	2.0445
C5	2.4929	3.6878	2.7785	1.5261		1.4008	2.4462	4.3603	2.1364	1.1024	1.0930	1.9052	3.3379	2.7144
O6	2.8876	4.1585	2.7674	2.4307	1.4008		3.6910	4.6576	2.6606	2.0797	2.0264	0.9668	4.4564	4.0149
N7	2.4951	2.8338	3.4942	1.4526	2.4462	3.6910		3.7290	2.0751	2.6837	2.6489	3.9489	1.0142	1.0155
H8	1.8712	0.9707	2.2840	3.2056	4.3603	4.6576	3.7290		3.5324	4.5392	5.2617	4.1594	3.4910	3.8250
H9	2.1201	2.6680	3.0699	1.0975	2.1364	2.6606	2.0751	3.5324		3.0470	2.4391	3.0177	2.3504	2.9319
H10	2.7745	3.9764	2.8201	2.1522	1.1024	2.0797	2.6837	4.5392	3.0470		1.7735	2.2533	3.6402	2.5223
H11	3.4297	4.4896	3.8552	2.1333	1.0930	2.0264	2.6489	5.2617	2.4391	1.7735		2.8048	3.5586	3.0427
H12	2.5450	3.8413	2.0606	2.6337	1.9052	0.9668	3.9489	4.1594	3.0177	2.2533	2.8048		4.6463	4.1356
H13	2.7433	2.5785	3.8830	2.0465	3.3379	4.4564	1.0142	3.4910	2.3504	3.6402	3.5586	4.6463		1.6377
H14	2.6989	3.0782	3.4864	2.0445	2.7144	4.0149	1.0155	3.8250	2.9319	2.5223	3.0427	4.1356	1.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.879	C1	C4	C5	109.587
C1	C4	N7	113.835	C1	C4	H9	106.757
O2	C1	O3	122.894	O2	C1	C4	111.480
O3	C1	C4	125.571	C4	C5	O6	112.224
C4	C5	H10	108.864	C4	C5	H11	107.937
C4	N7	H13	110.861	C4	N7	H14	110.606
C5	C4	N7	110.389	C5	C4	H9	107.923
C5	O6	H12	105.697	O6	C5	H10	111.810
O6	C5	H11	108.064	N7	C4	H9	108.115
H10	C5	H11	107.771	H13	N7	H14	107.583

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/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	0.601
2	O	-0.581
3	O	-0.488
4	C	-0.166
5	C	-0.074
6	O	-0.643
7	N	-0.737
8	H	0.432
9	H	0.225
10	H	0.141
11	H	0.196
12	H	0.432
13	H	0.338
14	H	0.323

	x	y	z	Total
	3.650	0.261	0.732	3.732
CHELPG
AIM
ESP

	x	y	z
x	7.698	0.212	0.010
y	0.212	7.409	-0.031
z	0.010	-0.031	5.402

<r²>	214.855
(<r²>)^1/2	14.658

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)