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	hartrees
Energy at 0K	-398.920062
Energy at 298.15K	-398.930270
HF Energy	-398.920062
Nuclear repulsion energy	326.874059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3872	3872	80.53
2	A	3832	3832	100.03
3	A	3620	3620	8.75
4	A	3533	3533	2.96
5	A	3154	3154	15.09
6	A	3082	3082	10.57
7	A	3028	3028	42.62
8	A	1859	1859	289.73
9	A	1669	1669	40.63
10	A	1517	1517	4.01
11	A	1450	1450	33.58
12	A	1415	1415	27.43
13	A	1404	1404	62.83
14	A	1387	1387	11.95
15	A	1332	1332	9.89
16	A	1258	1258	19.59
17	A	1212	1212	78.12
18	A	1197	1197	152.77
19	A	1161	1161	21.85
20	A	1136	1136	114.20
21	A	1048	1048	32.87
22	A	1012	1012	0.46
23	A	891	891	173.87
24	A	831	831	38.87
25	A	760	760	30.28
26	A	643	643	102.88
27	A	589	589	8.92
28	A	567	567	212.02
29	A	530	530	16.79
30	A	447	447	7.01
31	A	315	315	11.19
32	A	303	303	15.78
33	A	271	271	23.96
34	A	232	232	2.91
35	A	177	177	2.70
36	A	48	48	0.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.765	-0.549	-0.005
O2	2.048	-0.361	-0.344
O3	0.373	-1.552	0.532
C4	-0.084	0.676	-0.318
C5	-1.504	0.457	0.195
O6	-2.100	-0.679	-0.375
N7	0.462	1.912	0.221
H8	2.534	-1.161	-0.106
H9	-0.125	0.759	-1.409
H10	-1.479	0.398	1.292
H11	-2.095	1.329	-0.083
H12	-1.645	-1.445	-0.015
H13	1.366	2.119	-0.186
H14	0.583	1.845	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3407	1.2033	1.5235	2.4899	2.8922	2.4906	1.8745	2.1153	2.7593	3.4227	2.5712	2.7408	2.6982
O2	1.3407		2.2349	2.3718	3.6846	4.1611	2.8293	0.9660	2.6667	3.9616	4.4825	3.8633	2.5770	3.0787
O3	1.2033	2.2349		2.4281	2.7695	2.7749	3.4796	2.2872	3.0585	2.7942	3.8431	2.0929	3.8701	3.4737
C4	1.5235	2.3718	2.4281		1.5247	2.4296	1.4554	3.2058	1.0945	2.1479	2.1269	2.6508	2.0498	2.0484
C5	2.4899	3.6846	2.7695	1.5247		1.4040	2.4457	4.3602	2.1360	1.0989	1.0899	1.9191	3.3374	2.7100
O6	2.8922	4.1611	2.7749	2.4296	1.4040		3.6927	4.6673	2.6531	2.0792	2.0293	0.9614	4.4582	4.0168
N7	2.4906	2.8293	3.4796	1.4554	2.4457	3.6927		3.7213	2.0812	2.6847	2.6401	3.9710	1.0125	1.0141
H8	1.8745	0.9660	2.2872	3.2058	4.3602	4.6673	3.7213		3.5293	4.5263	5.2565	4.1896	3.4829	3.8231
H9	2.1153	2.6667	3.0585	1.0945	2.1360	2.6531	2.0812	3.5293		3.0424	2.4418	3.0186	2.3591	2.9363
H10	2.7593	3.9616	2.7942	2.1479	1.0989	2.0792	2.6847	4.5263	3.0424		1.7715	2.2652	3.6384	2.5203
H11	3.4227	4.4825	3.8431	2.1269	1.0899	2.0293	2.6401	5.2565	2.4418	1.7715		2.8117	3.5509	3.0254
H12	2.5712	3.8633	2.0929	2.6508	1.9191	0.9614	3.9710	4.1896	3.0186	2.2652	2.8117		4.6685	4.1630
H13	2.7408	2.5770	3.8701	2.0498	3.3374	4.4582	1.0125	3.4829	2.3591	3.6384	3.5509	4.6685		1.6372
H14	2.6982	3.0787	3.4737	2.0484	2.7100	4.0168	1.0141	3.8231	2.9363	2.5203	3.0254	4.1630	1.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.601	C1	C4	C5	109.538
C1	C4	N7	113.437	C1	C4	H9	106.644
O2	C1	O3	122.834	O2	C1	C4	111.642
O3	C1	C4	125.453	C4	C5	O6	112.048
C4	C5	H10	108.827	C4	C5	H11	107.719
C4	N7	H13	111.049	C4	N7	H14	110.826
C5	C4	N7	110.289	C5	C4	H9	108.154
C5	O6	H12	106.956	O6	C5	H10	111.762
O6	C5	H11	108.258	N7	C4	H9	108.585
H10	C5	H11	108.067	H13	N7	H14	107.773

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: M06-2X/6-311G**

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	0.446
2	O	-0.367
3	O	-0.385
4	C	-0.224
5	C	-0.033
6	O	-0.419
7	N	-0.479
8	H	0.278
9	H	0.197
10	H	0.120
11	H	0.156
12	H	0.266
13	H	0.231
14	H	0.212

	x	y	z	Total
	3.224	0.336	0.743	3.325
CHELPG
AIM
ESP

	x	y	z
x	7.874	0.181	-0.201
y	0.181	7.725	-0.149
z	-0.201	-0.149	5.885

<r²>	214.565
(<r²>)^1/2	14.648

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: M06-2X/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)