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	hartrees
Energy at 0K	-397.908216
Energy at 298.15K	-397.918394
HF Energy	-396.756099
Nuclear repulsion energy	325.446970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3608	93.73
2	A	3755	3568	91.43
3	A	3612	3433	4.14
4	A	3516	3342	1.02
5	A	3176	3019	22.14
6	A	3101	2947	11.49
7	A	3028	2878	61.24
8	A	1817	1727	202.65
9	A	1662	1580	29.99
10	A	1512	1437	2.48
11	A	1465	1392	43.04
12	A	1408	1338	73.08
13	A	1407	1337	21.68
14	A	1392	1323	8.50
15	A	1331	1265	10.21
16	A	1250	1188	4.94
17	A	1221	1160	10.94
18	A	1197	1137	185.68
19	A	1172	1114	30.58
20	A	1126	1071	91.32
21	A	1054	1002	52.02
22	A	1016	966	3.05
23	A	941	894	159.68
24	A	826	785	18.91
25	A	747	710	30.84
26	A	655	623	90.57
27	A	584	555	111.82
28	A	570	542	70.07
29	A	541	514	28.14
30	A	432	411	7.22
31	A	320	304	6.07
32	A	313	297	13.68
33	A	258	245	22.84
34	A	230	219	7.00
35	A	174	165	2.29
36	A	34	33	0.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.773	-0.550	0.003
O2	2.055	-0.344	-0.365
O3	0.383	-1.567	0.547
C4	-0.084	0.675	-0.310
C5	-1.507	0.449	0.198
O6	-2.112	-0.677	-0.391
N7	0.451	1.919	0.229
H8	2.533	-1.155	-0.121
H9	-0.125	0.764	-1.410
H10	-1.480	0.385	1.304
H11	-2.103	1.333	-0.073
H12	-1.636	-1.435	-0.028
H13	1.366	2.110	-0.177
H14	0.588	1.826	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3497	1.2176	1.5271	2.4970	2.9150	2.5004	1.8645	2.1282	2.7653	3.4383	2.5661	2.7315	2.6836
O2	1.3497		2.2637	2.3700	3.6926	4.1811	2.8372	0.9713	2.6597	3.9774	4.4932	3.8633	2.5564	3.0703
O3	1.2176	2.2637		2.4448	2.7853	2.8102	3.5012	2.2889	3.0857	2.8025	3.8692	2.1027	3.8745	3.4685
C4	1.5271	2.3700	2.4448		1.5277	2.4392	1.4577	3.1979	1.1042	2.1544	2.1369	2.6339	2.0444	2.0411
C5	2.4970	3.6926	2.7853	1.5277		1.4079	2.4483	4.3578	2.1431	1.1090	1.0995	1.9018	3.3393	2.7132
O6	2.9150	4.1811	2.8102	2.4392	1.4079		3.7008	4.6773	2.6582	2.0980	2.0349	0.9660	4.4625	4.0255
N7	2.5004	2.8372	3.5012	1.4577	2.4483	3.7008		3.7286	2.0857	2.6910	2.6376	3.9582	1.0188	1.0203
H8	1.8645	0.9713	2.2889	3.1979	4.3578	4.6773	3.7286		3.5219	4.5283	5.2608	4.1786	3.4672	3.8089
H9	2.1282	2.6597	3.0857	1.1042	2.1431	2.6582	2.0857	3.5219		3.0575	2.4542	3.0046	2.3568	2.9384
H10	2.7653	3.9774	2.8025	2.1544	1.1090	2.0980	2.6910	4.5283	3.0575		1.7841	2.2604	3.6431	2.5220
H11	3.4383	4.4932	3.8692	2.1369	1.0995	2.0349	2.6376	5.2608	2.4542	1.7841		2.8069	3.5564	3.0325
H12	2.5661	3.8633	2.1027	2.6339	1.9018	0.9660	3.9582	4.1786	3.0046	2.2604	2.8069		4.6472	4.1442
H13	2.7315	2.5564	3.8745	2.0444	3.3393	4.4625	1.0188	3.4672	2.3568	3.6431	3.5564	4.6472		1.6372
H14	2.6836	3.0703	3.4685	2.0411	2.7132	4.0255	1.0203	3.8089	2.9384	2.5220	3.0325	4.1442	1.6372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.736	C1	C4	C5	109.650
C1	C4	N7	113.782	C1	C4	H9	106.855
O2	C1	O3	123.624	O2	C1	C4	110.787
O3	C1	C4	125.552	C4	C5	O6	112.321
C4	C5	H10	108.546	C4	C5	H11	107.742
C4	N7	H13	110.023	C4	N7	H14	109.652
C5	C4	N7	110.169	C5	C4	H9	107.954
C5	O6	H12	104.947	O6	C5	H10	112.395
O6	C5	H11	107.865	N7	C4	H9	108.212
H10	C5	H11	107.772	H13	N7	H14	106.810

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)