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	hartrees
Energy at 0K	-398.707058
Energy at 298.15K	-398.698336
HF Energy	-396.716090
Nuclear repulsion energy	328.050266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4099	3862	82.33
2	A	4048	3814	126.20
3	A	3832	3610	7.19
4	A	3737	3521	2.57
5	A	3311	3120	33.44
6	A	3250	3062	19.46
7	A	3196	3011	57.23
8	A	2008	1892	351.70
9	A	1840	1734	41.89
10	A	1661	1565	2.25
11	A	1579	1488	37.73
12	A	1558	1468	42.31
13	A	1529	1440	59.52
14	A	1514	1427	7.39
15	A	1451	1367	20.45
16	A	1364	1285	45.76
17	A	1313	1237	157.43
18	A	1288	1213	105.89
19	A	1231	1160	16.00
20	A	1212	1142	125.32
21	A	1127	1062	39.51
22	A	1083	1020	0.39
23	A	965	909	222.55
24	A	893	842	31.23
25	A	815	768	36.88
26	A	671	632	121.73
27	A	631	595	25.96
28	A	565	532	164.42
29	A	539	508	102.29
30	A	482	454	6.04
31	A	326	307	10.90
32	A	317	298	29.81
33	A	295	278	20.15
34	A	229	215	1.49
35	A	179	168	3.88
36	A	44	41	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.767	-0.549	0.003
O2	2.052	-0.351	-0.364
O3	0.375	-1.568	0.549
C4	-0.082	0.675	-0.311
C5	-1.503	0.458	0.194
O6	-2.105	-0.678	-0.390
N7	0.456	1.916	0.230
H8	2.543	-1.161	-0.127
H9	-0.122	0.767	-1.403
H10	-1.486	0.398	1.293
H11	-2.095	1.331	-0.086
H12	-1.645	-1.448	-0.019
H13	1.363	2.124	-0.179
H14	0.583	1.840	1.237

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3514	1.2204	1.5227	2.4904	2.9016	2.4953	1.8830	2.1205	2.7637	3.4250	2.5738	2.7447	2.6953
O2	1.3514		2.2645	2.3691	3.6884	4.1701	2.8360	0.9767	2.6559	3.9786	4.4836	3.8717	2.5758	3.0863
O3	1.2204	2.2645		2.4453	2.7846	2.7971	3.4996	2.3068	3.0829	2.8076	3.8606	2.1013	3.8903	3.4828
C4	1.5227	2.3691	2.4453		1.5232	2.4348	1.4569	3.2092	1.0963	2.1492	2.1283	2.6523	2.0506	2.0482
C5	2.4904	3.6884	2.7846	1.5232		1.4113	2.4427	4.3694	2.1332	1.1008	1.0914	1.9225	3.3361	2.7113
O6	2.9016	4.1701	2.7971	2.4348	1.4113		3.6975	4.6802	2.6541	2.0910	2.0313	0.9711	4.4633	4.0263
N7	2.4953	2.8360	3.4996	1.4569	2.4427	3.6975		3.7358	2.0788	2.6842	2.6360	3.9741	1.0165	1.0177
H8	1.8830	0.9767	2.3068	3.2092	4.3694	4.6802	3.7358		3.5278	4.5477	5.2649	4.1986	3.4913	3.8356
H9	2.1205	2.6559	3.0829	1.0963	2.1332	2.6541	2.0788	3.5278		3.0433	2.4376	3.0230	2.3547	2.9354
H10	2.7637	3.9786	2.8076	2.1492	1.1008	2.0910	2.6842	4.5477	3.0433		1.7725	2.2702	3.6416	2.5224
H11	3.4250	4.4836	3.8606	2.1283	1.0914	2.0313	2.6360	5.2649	2.4376	1.7725		2.8158	3.5487	3.0299
H12	2.5738	3.8717	2.1013	2.6523	1.9225	0.9711	3.9741	4.1986	3.0230	2.2702	2.8158		4.6723	4.1654
H13	2.7447	2.5758	3.8903	2.0506	3.3361	4.4633	1.0165	3.4913	2.3547	3.6416	3.5487	4.6723		1.6413
H14	2.6953	3.0863	3.4828	2.0482	2.7113	4.0263	1.0177	3.8356	2.9354	2.5224	3.0299	4.1654	1.6413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.513	C1	C4	C5	111.092
C1	C4	N7	113.114	C1	C4	H9	106.369
O2	C1	O3	121.939	O2	C1	C4	112.257
O3	C1	C4	125.801	C4	C5	O6	112.431
C4	C5	H10	109.699	C4	C5	H11	107.823
C4	N7	H13	111.508	C4	N7	H14	111.611
C5	C4	N7	109.953	C5	C4	H9	108.076
C5	O6	H12	108.330	O6	C5	H10	111.346
O6	C5	H11	107.521	N7	C4	H9	108.007
H10	C5	H11	107.827	H13	N7	H14	107.732

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: G3

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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: G3

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)