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	hartrees
Energy at 0K	-398.011601
Energy at 298.15K	-398.021737
HF Energy	-396.809601
Nuclear repulsion energy	325.648477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3682	34.69
2	A	3792	3630	48.96
3	A	3613	3459	1.55
4	A	3523	3373	0.61
5	A	3138	3005	21.60
6	A	3078	2947	13.59
7	A	3015	2887	48.47
8	A	1834	1756	248.70
9	A	1748	1673	41.47
10	A	1538	1472	2.90
11	A	1473	1411	45.65
12	A	1445	1383	9.93
13	A	1436	1375	49.77
14	A	1416	1356	11.83
15	A	1358	1300	5.00
16	A	1277	1223	24.70
17	A	1228	1176	71.23
18	A	1205	1153	177.78
19	A	1171	1121	19.85
20	A	1127	1079	91.49
21	A	1064	1018	40.26
22	A	1022	978	2.73
23	A	944	904	194.85
24	A	835	799	16.99
25	A	761	728	31.59
26	A	646	619	113.82
27	A	594	569	11.60
28	A	540	517	228.45
29	A	520	497	27.95
30	A	455	435	6.41
31	A	307	294	7.58
32	A	294	282	21.52
33	A	269	258	26.64
34	A	219	210	1.52
35	A	175	168	3.82
36	A	39	37	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	-0.544	0.004
O2	2.059	-0.339	-0.368
O3	0.413	-1.557	0.552
C4	-0.090	0.673	-0.308
C5	-1.516	0.439	0.194
O6	-2.115	-0.695	-0.389
N7	0.435	1.925	0.228
H8	2.560	-1.131	-0.139
H9	-0.131	0.760	-1.402
H10	-1.504	0.372	1.295
H11	-2.114	1.311	-0.084
H12	-1.674	-1.465	-0.024
H13	1.332	2.146	-0.185
H14	0.564	1.854	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3453	1.2097	1.5294	2.5072	2.9280	2.5038	1.8769	2.1246	2.7814	3.4409	2.6241	2.7514	2.7029
O2	1.3453		2.2449	2.3762	3.7018	4.1892	2.8502	0.9644	2.6600	3.9963	4.4966	3.9145	2.5954	3.0994
O3	1.2097	2.2449		2.4422	2.7989	2.8319	3.4976	2.2949	3.0798	2.8198	3.8753	2.1674	3.8855	3.4816
C4	1.5294	2.3762	2.4422		1.5297	2.4447	1.4603	3.2097	1.0983	2.1586	2.1341	2.6758	2.0510	2.0482
C5	2.5072	3.7018	2.7989	1.5297		1.4086	2.4525	4.3802	2.1375	1.1028	1.0934	1.9234	3.3416	2.7213
O6	2.9280	4.1892	2.8319	2.4447	1.4086		3.7076	4.7013	2.6606	2.0850	2.0288	0.9594	4.4709	4.0374
N7	2.5038	2.8502	3.4976	1.4603	2.4525	3.7076		3.7408	2.0823	2.7033	2.6402	4.0009	1.0123	1.0142
H8	1.8769	0.9644	2.2949	3.2097	4.3802	4.7013	3.7408		3.5231	4.5643	5.2735	4.2483	3.4995	3.8438
H9	2.1246	2.6600	3.0798	1.0983	2.1375	2.6606	2.0823	3.5231		3.0512	2.4436	3.0382	2.3539	2.9355
H10	2.7814	3.9963	2.8198	2.1586	1.1028	2.0850	2.7033	4.5643	3.0512		1.7763	2.2689	3.6576	2.5451
H11	3.4409	4.4966	3.8753	2.1341	1.0934	2.0288	2.6402	5.2735	2.4436	1.7763		2.8116	3.5470	3.0331
H12	2.6241	3.9145	2.1674	2.6758	1.9234	0.9594	4.0009	4.2483	3.0382	2.2689	2.8116		4.7010	4.1961
H13	2.7514	2.5954	3.8855	2.0510	3.3416	4.4709	1.0123	3.4995	2.3539	3.6576	3.5470	4.7010		1.6377
H14	2.7029	3.0994	3.4816	2.0482	2.7213	4.0374	1.0142	3.8438	2.9355	2.5451	3.0331	4.1961	1.6377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.558	C1	C4	C5	110.087
C1	C4	N7	113.728	C1	C4	H9	106.755
O2	C1	O3	122.866	O2	C1	C4	111.339
O3	C1	C4	125.757	C4	C5	O6	112.541
C4	C5	H10	109.089	C4	C5	H11	107.727
C4	N7	H13	110.790	C4	N7	H14	110.432
C5	C4	N7	110.195	C5	C4	H9	107.715
C5	O6	H12	107.096	O6	C5	H10	111.656
O6	C5	H11	107.689	N7	C4	H9	108.114
H10	C5	H11	107.952	H13	N7	H14	107.832

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: QCISD/6-311G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)