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	hartrees
Energy at 0K	-398.138553
Energy at 298.15K	-398.148676
HF Energy	-396.766277
Nuclear repulsion energy	326.638324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3875	3671	61.46
2	A	3828	3626	79.56
3	A	3636	3445	4.92
4	A	3546	3359	1.72
5	A	3159	2993	18.23
6	A	3105	2942	10.26
7	A	3045	2885	38.90
8	A	1845	1748	227.25
9	A	1697	1608	33.01
10	A	1536	1455	2.71
11	A	1473	1395	42.60
12	A	1442	1366	22.90
13	A	1430	1355	50.47
14	A	1408	1334	3.89
15	A	1351	1280	9.76
16	A	1269	1202	15.26
17	A	1218	1154	17.69
18	A	1199	1136	199.87
19	A	1167	1106	17.02
20	A	1131	1072	95.00
21	A	1057	1002	37.51
22	A	1018	965	1.70
23	A	926	877	173.97
24	A	834	790	16.23
25	A	759	719	26.74
26	A	637	603	92.61
27	A	590	559	10.11
28	A	552	523	190.99
29	A	523	495	11.48
30	A	449	426	6.71
31	A	304	288	6.88
32	A	293	277	20.94
33	A	270	256	21.07
34	A	222	211	2.69
35	A	170	161	3.02
36	A	38	36	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.782	-0.538	0.004
O2	2.065	-0.324	-0.339
O3	0.413	-1.569	0.515
C4	-0.094	0.667	-0.317
C5	-1.514	0.441	0.203
O6	-2.119	-0.693	-0.371
N7	0.431	1.924	0.210
H8	2.544	-1.128	-0.106
H9	-0.137	0.743	-1.408
H10	-1.490	0.380	1.300
H11	-2.115	1.310	-0.070
H12	-1.631	-1.447	-0.030
H13	1.361	2.085	-0.158
H14	0.537	1.851	1.217

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3456	1.2086	1.5241	2.5039	2.9287	2.4954	1.8621	2.1166	2.7720	3.4368	2.5785	2.6915	2.6906
O2	1.3456		2.2386	2.3759	3.6999	4.2001	2.8327	0.9652	2.6699	3.9778	4.4959	3.8753	2.5162	3.0800
O3	1.2086	2.2386		2.4393	2.8023	2.8214	3.5069	2.2638	3.0573	2.8351	3.8758	2.1184	3.8354	3.4944
C4	1.5241	2.3759	2.4393		1.5286	2.4393	1.4609	3.1986	1.0952	2.1554	2.1347	2.6292	2.0387	2.0384
C5	2.5039	3.6999	2.8023	1.5286		1.4074	2.4461	4.3624	2.1411	1.0994	1.0910	1.9061	3.3320	2.6883
O6	2.9287	4.2001	2.8214	2.4393	1.4074		3.6997	4.6909	2.6582	2.0827	2.0251	0.9608	4.4582	4.0063
N7	2.4954	2.8327	3.5069	1.4609	2.4461	3.6997		3.7260	2.0829	2.6954	2.6343	3.9591	1.0134	1.0153
H8	1.8621	0.9652	2.2638	3.1986	4.3624	4.6909	3.7260		3.5193	4.5312	5.2589	4.1882	3.4248	3.8284
H9	2.1166	2.6699	3.0573	1.0952	2.1411	2.6582	2.0829	3.5193		3.0497	2.4547	2.9882	2.3687	2.9288
H10	2.7720	3.9778	2.8351	2.1554	1.0994	2.0827	2.6954	4.5312	3.0497		1.7702	2.2639	3.6287	2.5069
H11	3.4368	4.4959	3.8758	2.1347	1.0910	2.0251	2.6343	5.2589	2.4547	1.7702		2.7994	3.5630	2.9979
H12	2.5785	3.8753	2.1184	2.6292	1.9061	0.9608	3.9591	4.1882	2.9882	2.2639	2.7994		4.6313	4.1396
H13	2.6915	2.5162	3.8354	2.0387	3.3320	4.4582	1.0134	3.4248	2.3687	3.6287	3.5630	4.6313		1.6202
H14	2.6906	3.0800	3.4944	2.0384	2.6883	4.0063	1.0153	3.8284	2.9288	2.5069	2.9979	4.1396	1.6202

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.221	C1	C4	C5	110.215
C1	C4	N7	113.424	C1	C4	H9	106.677
O2	C1	O3	122.343	O2	C1	C4	111.626
O3	C1	C4	126.027	C4	C5	O6	112.302
C4	C5	H10	109.112	C4	C5	H11	107.991
C4	N7	H13	109.635	C4	N7	H14	109.498
C5	C4	N7	109.792	C5	C4	H9	108.242
C5	O6	H12	105.648	O6	C5	H10	111.783
O6	C5	H11	107.633	N7	C4	H9	108.303
H10	C5	H11	107.842	H13	N7	H14	106.002

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)