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	hartrees
Energy at 0K	-398.667861
Energy at 298.15K	-398.677638
HF Energy	-398.667861
Nuclear repulsion energy	324.260537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3606	52.82
2	A	3612	3587	54.85
3	A	3490	3466	2.54
4	A	3403	3380	0.99
5	A	3030	3010	18.78
6	A	2974	2954	13.18
7	A	2900	2880	52.70
8	A	1727	1715	239.96
9	A	1605	1593	28.35
10	A	1444	1434	3.75
11	A	1385	1376	46.93
12	A	1344	1335	2.46
13	A	1336	1327	19.98
14	A	1327	1318	27.59
15	A	1268	1260	6.27
16	A	1201	1193	11.97
17	A	1147	1139	1.90
18	A	1112	1104	153.05
19	A	1089	1081	90.32
20	A	1054	1047	102.35
21	A	990	983	32.58
22	A	962	956	0.87
23	A	841	835	155.84
24	A	789	784	23.17
25	A	718	713	20.45
26	A	612	608	78.87
27	A	566	562	8.40
28	A	538	535	162.42
29	A	494	490	17.99
30	A	433	430	9.60
31	A	280	278	3.44
32	A	274	272	17.27
33	A	257	256	18.54
34	A	201	200	3.65
35	A	148	147	3.94
36	A	28	28	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.539	0.008
O2	2.073	-0.331	-0.382
O3	0.431	-1.556	0.569
C4	-0.094	0.674	-0.307
C5	-1.525	0.426	0.191
O6	-2.124	-0.711	-0.395
N7	0.415	1.936	0.231
H8	2.580	-1.129	-0.143
H9	-0.133	0.760	-1.404
H10	-1.510	0.363	1.296
H11	-2.128	1.300	-0.084
H12	-1.658	-1.484	-0.038
H13	1.317	2.176	-0.174
H14	0.535	1.879	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3533	1.2167	1.5354	2.5180	2.9504	2.5138	1.8873	2.1308	2.7896	3.4539	2.6274	2.7710	2.7276
O2	1.3533		2.2581	2.3896	3.7208	4.2141	2.8749	0.9750	2.6649	4.0170	4.5166	3.9196	2.6267	3.1447
O3	1.2167	2.2581		2.4524	2.8104	2.8587	3.5083	2.3037	3.0946	2.8253	3.8904	2.1765	3.9069	3.5022
C4	1.5354	2.3896	2.4524		1.5350	2.4590	1.4635	3.2290	1.1014	2.1612	2.1403	2.6780	2.0654	2.0613
C5	2.5180	3.7208	2.8104	1.5350		1.4128	2.4582	4.4022	2.1432	1.1063	1.0971	1.9283	3.3573	2.7311
O6	2.9504	4.2141	2.8587	2.4590	1.4128		3.7209	4.7296	2.6737	2.0946	2.0353	0.9704	4.4974	4.0572
N7	2.5138	2.8749	3.5083	1.4635	2.4582	3.7209		3.7710	2.0873	2.7042	2.6401	4.0077	1.0180	1.0197
H8	1.8873	0.9750	2.3037	3.2290	4.4022	4.7296	3.7710		3.5385	4.5857	5.2984	4.2541	3.5377	3.8920
H9	2.1308	2.6649	3.0946	1.1014	2.1432	2.6737	2.0873	3.5385		3.0567	2.4529	3.0375	2.3709	2.9499
H10	2.7896	4.0170	2.8253	2.1612	1.1063	2.0946	2.7042	4.5857	3.0567		1.7781	2.2829	3.6662	2.5466
H11	3.4539	4.5166	3.8904	2.1403	1.0971	2.0353	2.6401	5.2984	2.4529	1.7781		2.8239	3.5562	3.0309
H12	2.6274	3.9196	2.1765	2.6780	1.9283	0.9704	4.0077	4.2541	3.0375	2.2829	2.8239		4.7182	4.2139
H13	2.7710	2.6267	3.9069	2.0654	3.3573	4.4974	1.0180	3.5377	2.3709	3.6662	3.5562	4.7182		1.6448
H14	2.7276	3.1447	3.5022	2.0613	2.7311	4.0572	1.0197	3.8920	2.9499	2.5466	3.0309	4.2139	1.6448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.196	C1	C4	C5	110.185
C1	C4	N7	113.889	C1	C4	H9	106.664
O2	C1	O3	122.872	O2	C1	C4	111.472
O3	C1	C4	125.626	C4	C5	O6	112.999
C4	C5	H10	108.725	C4	C5	H11	107.647
C4	N7	H13	111.414	C4	N7	H14	110.957
C5	C4	N7	110.103	C5	C4	H9	107.625
C5	O6	H12	106.543	O6	C5	H10	111.931
O6	C5	H11	107.709	N7	C4	H9	108.111
H10	C5	H11	107.600	H13	N7	H14	107.648

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBEultrafine/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	0.240
2	O	-0.229
3	O	-0.295
4	C	-0.037
5	C	0.023
6	O	-0.330
7	N	-0.285
8	H	0.208
9	H	0.103
10	H	0.045
11	H	0.095
12	H	0.206
13	H	0.133
14	H	0.124

	x	y	z	Total
	2.982	0.597	0.536	3.088
CHELPG
AIM
ESP

	x	y	z
x	9.371	-0.051	-0.277
y	-0.051	9.080	-0.158
z	-0.277	-0.158	6.940

<r²>	216.554
(<r²>)^1/2	14.716

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)