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	hartrees
Energy at 0K	-398.627415
Energy at 298.15K	-398.637403
HF Energy	-398.627415
Nuclear repulsion energy	326.259504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3795	3652	64.10
2	A	3783	3640	97.08
3	A	3622	3485	7.54
4	A	3527	3394	2.18
5	A	3139	3020	17.05
6	A	3071	2955	13.61
7	A	3008	2895	49.35
8	A	1810	1741	282.25
9	A	1646	1584	34.07
10	A	1479	1423	5.61
11	A	1431	1377	34.80
12	A	1398	1345	49.98
13	A	1383	1331	32.46
14	A	1366	1315	5.75
15	A	1310	1260	5.81
16	A	1239	1193	19.53
17	A	1193	1148	22.69
18	A	1176	1132	195.30
19	A	1146	1103	14.36
20	A	1118	1075	113.59
21	A	1036	997	35.38
22	A	996	959	2.62
23	A	860	827	129.98
24	A	816	785	45.32
25	A	748	720	20.26
26	A	627	603	88.82
27	A	585	563	10.13
28	A	543	522	178.79
29	A	515	496	9.15
30	A	448	431	8.06
31	A	297	286	5.46
32	A	285	274	9.05
33	A	261	251	28.39
34	A	211	203	4.27
35	A	154	148	4.26
36	A	31	29	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.788	-0.531	0.014
O2	2.059	-0.337	-0.377
O3	0.420	-1.544	0.565
C4	-0.092	0.672	-0.308
C5	-1.516	0.427	0.187
O6	-2.100	-0.713	-0.391
N7	0.412	1.927	0.229
H8	2.560	-1.132	-0.147
H9	-0.123	0.754	-1.405
H10	-1.509	0.366	1.289
H11	-2.123	1.295	-0.098
H12	-1.637	-1.481	-0.037
H13	1.312	2.168	-0.172
H14	0.525	1.878	1.237

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3440	1.2104	1.5251	2.5010	2.9222	2.4956	1.8776	2.1199	2.7764	3.4380	2.6056	2.7554	2.7143
O2	1.3440		2.2430	2.3773	3.6988	4.1762	2.8645	0.9673	2.6471	4.0006	4.4978	3.8845	2.6220	3.1407
O3	1.2104	2.2430		2.4361	2.7885	2.8208	3.4868	2.2920	3.0750	2.8096	3.8684	2.1452	3.8877	3.4887
C4	1.5251	2.3773	2.4361		1.5265	2.4407	1.4547	3.2114	1.1006	2.1568	2.1342	2.6640	2.0560	2.0547
C5	2.5010	3.6988	2.7885	1.5265		1.4056	2.4427	4.3760	2.1398	1.1046	1.0966	1.9251	3.3397	2.7159
O6	2.9222	4.1762	2.8208	2.4407	1.4056		3.6965	4.6848	2.6624	2.0830	2.0293	0.9637	4.4709	4.0324
N7	2.4956	2.8645	3.4868	1.4547	2.4427	3.6965		3.7562	2.0808	2.6930	2.6329	3.9856	1.0140	1.0159
H8	1.8776	0.9673	2.2920	3.2114	4.3760	4.6848	3.7562		3.5122	4.5674	5.2742	4.2130	3.5279	3.8874
H9	2.1199	2.6471	3.0750	1.1006	2.1398	2.6624	2.0808	3.5122		3.0546	2.4494	3.0263	2.3616	2.9433
H10	2.7764	4.0006	2.8096	2.1568	1.1046	2.0830	2.6930	4.5674	3.0546		1.7788	2.2780	3.6524	2.5357
H11	3.4380	4.4978	3.8684	2.1342	1.0966	2.0293	2.6329	5.2742	2.4494	1.7788		2.8185	3.5447	3.0229
H12	2.6056	3.8845	2.1452	2.6640	1.9251	0.9637	3.9856	4.2130	3.0263	2.2780	2.8185		4.6937	4.1938
H13	2.7554	2.6220	3.8877	2.0560	3.3397	4.4709	1.0140	3.5279	2.3616	3.6524	3.5447	4.6937		1.6392
H14	2.7143	3.1407	3.4887	2.0547	2.7159	4.0324	1.0159	3.8874	2.9433	2.5357	3.0229	4.1938	1.6392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.533	C1	C4	C5	110.085
C1	C4	N7	113.735	C1	C4	H9	106.562
O2	C1	O3	122.740	O2	C1	C4	111.758
O3	C1	C4	125.499	C4	C5	O6	112.631
C4	C5	H10	109.061	C4	C5	H11	107.778
C4	N7	H13	111.530	C4	N7	H14	111.303
C5	C4	N7	110.019	C5	C4	H9	107.977
C5	O6	H12	107.215	O6	C5	H10	111.598
O6	C5	H11	107.754	N7	C4	H9	108.237
H10	C5	H11	107.828	H13	N7	H14	107.709

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

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	0.849
2	O	-0.508
3	O	-0.579
4	C	0.114
5	C	1.223
6	O	-0.498
7	N	-0.152
8	H	0.171
9	H	-0.248
10	H	-0.258
11	H	-0.191
12	H	0.116
13	H	-0.012
14	H	-0.026

	x	y	z	Total
	3.112	0.682	0.548	3.233
CHELPG
AIM
ESP

	x	y	z
x	9.584	0.017	-0.206
y	0.017	9.514	-0.144
z	-0.206	-0.144	7.355

<r²>	215.087
(<r²>)^1/2	14.666

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)