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	hartrees
Energy at 0K	-397.821557
Energy at 298.15K	-397.831695
HF Energy	-396.710245
Nuclear repulsion energy	325.618409

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3531	64.37
2	A	3683	3470	84.31
3	A	3619	3410	5.22
4	A	3515	3312	1.82
5	A	3198	3013	17.39
6	A	3127	2947	8.34
7	A	3065	2888	45.08
8	A	1821	1716	198.59
9	A	1724	1624	38.22
10	A	1567	1477	2.17
11	A	1471	1386	40.27
12	A	1442	1359	14.11
13	A	1430	1348	51.75
14	A	1416	1334	13.58
15	A	1353	1275	15.62
16	A	1277	1203	11.22
17	A	1223	1153	7.13
18	A	1194	1125	189.92
19	A	1176	1108	61.47
20	A	1121	1057	85.82
21	A	1064	1002	57.38
22	A	1028	968	1.14
23	A	933	879	203.53
24	A	833	785	17.94
25	A	752	709	32.60
26	A	654	616	109.47
27	A	592	558	6.15
28	A	568	535	235.08
29	A	525	495	19.22
30	A	452	425	7.20
31	A	310	292	13.72
32	A	300	283	23.77
33	A	277	261	21.60
34	A	226	213	2.21
35	A	178	168	3.15
36	A	32	30	0.99

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	106.852	C1	C4	C5	109.691
C1	C4	N7	113.727	C1	C4	H9	106.999
O2	C1	O3	123.330	O2	C1	C4	110.891
O3	C1	C4	125.744	C4	C5	O6	112.086
C4	C5	H10	108.915	C4	C5	H11	107.832
C4	N7	H13	110.747	C4	N7	H14	110.462
C5	C4	N7	110.085	C5	C4	H9	107.940
C5	O6	H12	106.126	O6	C5	H10	112.094
O6	C5	H11	107.828	N7	C4	H9	108.188
H10	C5	H11	107.908	H13	N7	H14	107.579

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)