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	hartrees
Energy at 0K	-396.344292
Energy at 298.15K	-396.354407
HF Energy	-396.344292
Nuclear repulsion energy	325.253846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3570	3439	3.40
2	A	3530	3401	30.64
3	A	3470	3343	0.71
4	A	3409	3284	102.72
5	A	3162	3045	21.80
6	A	3094	2981	6.01
7	A	2988	2878	69.77
8	A	1754	1690	160.23
9	A	1734	1670	20.73
10	A	1573	1515	0.98
11	A	1492	1437	93.52
12	A	1414	1362	17.72
13	A	1403	1351	34.55
14	A	1396	1345	18.67
15	A	1348	1299	10.41
16	A	1262	1215	16.08
17	A	1211	1167	3.97
18	A	1175	1132	19.28
19	A	1142	1100	208.97
20	A	1064	1025	84.80
21	A	1046	1007	51.17
22	A	984	948	8.84
23	A	815	785	35.29
24	A	738	711	70.08
25	A	727	700	265.01
26	A	688	663	155.82
27	A	661	636	162.84
28	A	568	548	3.37
29	A	542	522	59.86
30	A	413	398	10.05
31	A	316	304	3.28
32	A	294	283	8.91
33	A	257	248	4.24
34	A	224	216	52.57
35	A	172	166	1.61
36	A	55	53	0.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.711	-0.581	0.003
O2	2.027	-0.464	-0.326
O3	0.226	-1.579	0.525
C4	-0.044	0.695	-0.325
C5	-1.466	0.537	0.192
O6	-2.099	-0.612	-0.377
N7	0.578	1.908	0.216
H8	2.524	-1.290	-0.103
H9	-0.079	0.777	-1.417
H10	-1.421	0.500	1.294
H11	-2.025	1.430	-0.091
H12	-1.648	-1.409	-0.012
H13	1.487	2.099	-0.210
H14	0.673	1.874	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3620	1.2256	1.5185	2.4549	2.8352	2.5014	1.9497	2.1181	2.7164	3.3969	2.5004	2.7983	2.7466
O2	1.3620		2.2825	2.3734	3.6711	4.1287	2.8321	0.9893	2.6770	3.9300	4.4792	3.8081	2.6221	3.1203
O3	1.2256	2.2825		2.4425	2.7299	2.6744	3.5179	2.3992	3.0684	2.7616	3.8083	1.9571	3.9567	3.5532
C4	1.5185	2.3734	2.4425		1.5222	2.4361	1.4656	3.2532	1.0961	2.1343	2.1260	2.6651	2.0800	2.0813
C5	2.4549	3.6711	2.7299	1.5222		1.4296	2.4614	4.3987	2.1388	1.1032	1.0912	1.9654	3.3653	2.7293
O6	2.8352	4.1287	2.6744	2.4361	1.4296		3.7233	4.6801	2.6630	2.1185	2.0638	0.9860	4.4982	4.0566
N7	2.5014	2.8321	3.5179	1.4656	2.4614	3.7233		3.7569	2.0915	2.6720	2.6636	4.0013	1.0219	1.0233
H8	1.9497	0.9893	2.3992	3.2532	4.3987	4.6801	3.7569		3.5744	4.5515	5.3002	4.1750	3.5457	3.9018
H9	2.1181	2.6770	3.0684	1.0961	2.1388	2.6630	2.0915	3.5744		3.0379	2.4435	3.0366	2.3783	2.9657
H10	2.7164	3.9300	2.7616	2.1343	1.1032	2.1185	2.6720	4.5515	3.0379		1.7749	2.3241	3.6434	2.5051
H11	3.3969	4.4792	3.8083	2.1260	1.0912	2.0638	2.6636	5.3002	2.4435	1.7749		2.8659	3.5768	3.0380
H12	2.5004	3.8081	1.9571	2.6651	1.9654	0.9860	4.0013	4.1750	3.0366	2.3241	2.8659		4.7094	4.2094
H13	2.7983	2.6221	3.9567	2.0800	3.3653	4.4982	1.0219	3.5457	2.3783	3.6434	3.5768	4.7094		1.6726
H14	2.7466	3.1203	3.5532	2.0813	2.7293	4.0566	1.0233	3.9018	2.9657	2.5051	3.0380	4.2094	1.6726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.041	C1	C4	C5	107.675
C1	C4	N7	113.898	C1	C4	H9	107.100
O2	C1	O3	123.701	O2	C1	C4	110.845
O3	C1	C4	125.431	C4	C5	O6	111.197
C4	C5	H10	107.705	C4	C5	H11	107.733
C4	N7	H13	112.252	C4	N7	H14	112.270
C5	C4	N7	110.927	C5	C4	H9	108.447
C5	O6	H12	107.482	O6	C5	H10	112.893
O6	C5	H11	109.167	N7	C4	H9	108.606
H10	C5	H11	107.966	H13	N7	H14	109.736

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/3-21G

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	0.680
2	O	-0.571
3	O	-0.507
4	C	-0.259
5	C	-0.137
6	O	-0.588
7	N	-0.682
8	H	0.386
9	H	0.293
10	H	0.183
11	H	0.253
12	H	0.362
13	H	0.301
14	H	0.289

	x	y	z	Total
	4.150	0.055	0.753	4.219
CHELPG
AIM
ESP

	x	y	z
x	7.194	0.229	0.142
y	0.229	6.706	0.054
z	0.142	0.054	4.691

<r²>	214.884
(<r²>)^1/2	14.659

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)