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	hartrees
Energy at 0K	-398.400769
Energy at 298.15K	-398.410852
HF Energy	-396.878996
Nuclear repulsion energy	328.083879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3641	64.85
2	A	3777	3586	90.66
3	A	3641	3456	8.59
4	A	3544	3364	3.30
5	A	3172	3012	14.07
6	A	3124	2966	9.14
7	A	3059	2905	38.07
8	A	1809	1718	219.27
9	A	1662	1578	32.77
10	A	1524	1447	4.97
11	A	1441	1368	23.28
12	A	1428	1356	33.99
13	A	1408	1336	50.29
14	A	1391	1320	4.64
15	A	1329	1262	12.86
16	A	1260	1196	12.33
17	A	1203	1142	1.20
18	A	1171	1112	193.97
19	A	1157	1098	43.77
20	A	1119	1062	94.62
21	A	1051	998	48.66
22	A	1011	959	2.05
23	A	886	841	155.07
24	A	829	787	32.60
25	A	761	722	19.22
26	A	633	601	86.93
27	A	601	570	16.85
28	A	534	507	166.91
29	A	512	486	23.86
30	A	460	437	8.84
31	A	294	279	6.18
32	A	288	274	27.51
33	A	272	258	11.24
34	A	211	201	2.03
35	A	165	157	4.65
36	A	40	38	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.535	0.014
O2	2.038	-0.349	-0.384
O3	0.388	-1.535	0.574
C4	-0.085	0.670	-0.310
C5	-1.493	0.437	0.189
O6	-2.084	-0.692	-0.397
N7	0.429	1.912	0.231
H8	2.518	-1.151	-0.143
H9	-0.119	0.753	-1.393
H10	-1.469	0.369	1.278
H11	-2.086	1.302	-0.081
H12	-1.609	-1.450	-0.048
H13	1.332	2.126	-0.161
H14	0.542	1.838	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3418	1.2083	1.5117	2.4683	2.8868	2.4795	1.8609	2.1041	2.7254	3.3961	2.5492	2.7251	2.6767
O2	1.3418		2.2457	2.3554	3.6619	4.1355	2.8423	0.9655	2.6244	3.9466	4.4520	3.8238	2.5837	3.1032
O3	1.2083	2.2457		2.4223	2.7523	2.7864	3.4639	2.2798	3.0598	2.7518	3.8205	2.0935	3.8515	3.4399
C4	1.5117	2.3554	2.4223		1.5122	2.4205	1.4487	3.1811	1.0867	2.1286	2.1111	2.6245	2.0370	2.0333
C5	2.4683	3.6619	2.7523	1.5122		1.4027	2.4225	4.3267	2.1189	1.0913	1.0827	1.9059	3.3097	2.6813
O6	2.8868	4.1355	2.7864	2.4205	1.4027		3.6723	4.6316	2.6339	2.0761	2.0184	0.9605	4.4344	3.9934
N7	2.4795	2.8423	3.4639	1.4487	2.4225	3.6723		3.7268	2.0696	2.6602	2.6063	3.9412	1.0078	1.0092
H8	1.8609	0.9655	2.2798	3.1811	4.3267	4.6316	3.7268		3.4852	4.4980	5.2171	4.1388	3.4857	3.8382
H9	2.1041	2.6244	3.0598	1.0867	2.1189	2.6339	2.0696	3.4852		3.0175	2.4269	2.9802	2.3477	2.9164
H10	2.7254	3.9466	2.7518	2.1286	1.0913	2.0761	2.6602	4.4980	3.0175		1.7596	2.2561	3.6060	2.4908
H11	3.3961	4.4520	3.8205	2.1111	1.0827	2.0184	2.6063	5.2171	2.4269	1.7596		2.7932	3.5168	2.9860
H12	2.5492	3.8238	2.0935	2.6245	1.9059	0.9605	3.9412	4.1388	2.9802	2.2561	2.7932		4.6317	4.1325
H13	2.7251	2.5837	3.8515	2.0370	3.3097	4.4344	1.0078	3.4857	2.3477	3.6060	3.5168	4.6317		1.6266
H14	2.6767	3.1032	3.4399	2.0333	2.6813	3.9934	1.0092	3.8382	2.9164	2.4908	2.9860	4.1325	1.6266

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.371	C1	C4	C5	109.423
C1	C4	N7	113.747	C1	C4	H9	107.008
O2	C1	O3	123.354	O2	C1	C4	111.125
O3	C1	C4	125.511	C4	C5	O6	112.225
C4	C5	H10	108.610	C4	C5	H11	107.744
C4	N7	H13	110.754	C4	N7	H14	110.351
C5	C4	N7	109.780	C5	C4	H9	108.115
C5	O6	H12	105.994	O6	C5	H10	112.096
O6	C5	H11	107.918	N7	C4	H9	108.586
H10	C5	H11	108.074	H13	N7	H14	107.496

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)