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	hartrees
Energy at 0K	-398.172872
Energy at 298.15K	-398.183029
HF Energy	-396.833197
Nuclear repulsion energy	326.399793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3667	74.64
2	A	3811	3615	85.83
3	A	3640	3453	5.32
4	A	3545	3362	1.82
5	A	3178	3014	18.48
6	A	3107	2947	11.24
7	A	3045	2888	50.04
8	A	1814	1720	212.34
9	A	1663	1578	35.60
10	A	1531	1452	3.22
11	A	1466	1391	40.86
12	A	1429	1356	3.46
13	A	1413	1341	61.56
14	A	1400	1328	17.39
15	A	1338	1269	8.29
16	A	1263	1198	9.52
17	A	1219	1156	3.58
18	A	1193	1132	188.79
19	A	1172	1112	57.01
20	A	1125	1067	92.79
21	A	1059	1005	45.75
22	A	1021	968	2.20
23	A	924	877	173.44
24	A	832	790	21.48
25	A	749	711	25.78
26	A	638	605	100.41
27	A	586	555	13.29
28	A	559	530	192.86
29	A	530	503	13.85
30	A	446	423	8.04
31	A	313	297	7.83
32	A	303	288	14.72
33	A	263	250	24.05
34	A	225	213	4.80
35	A	176	167	2.88
36	A	35	33	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.771	-0.548	0.003
O2	2.049	-0.347	-0.369
O3	0.386	-1.556	0.555
C4	-0.084	0.672	-0.311
C5	-1.502	0.446	0.197
O6	-2.108	-0.678	-0.392
N7	0.449	1.915	0.229
H8	2.524	-1.152	-0.129
H9	-0.128	0.758	-1.402
H10	-1.474	0.374	1.294
H11	-2.093	1.324	-0.070
H12	-1.633	-1.432	-0.037
H13	1.354	2.120	-0.176
H14	0.577	1.830	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3458	1.2115	1.5227	2.4893	2.9086	2.4943	1.8588	2.1184	2.7495	3.4227	2.5617	2.7373	2.6843
O2	1.3458		2.2540	2.3646	3.6827	4.1697	2.8343	0.9652	2.6505	3.9620	4.4765	3.8527	2.5707	3.0771
O3	1.2115	2.2540		2.4353	2.7748	2.8075	3.4860	2.2813	3.0732	2.7797	3.8501	2.1068	3.8707	3.4581
C4	1.5227	2.3646	2.4353		1.5233	2.4339	1.4561	3.1880	1.0954	2.1440	2.1261	2.6271	2.0451	2.0388
C5	2.4893	3.6827	2.7748	1.5233		1.4061	2.4425	4.3446	2.1316	1.0999	1.0908	1.8975	3.3314	2.7037
O6	2.9086	4.1697	2.8075	2.4339	1.4061		3.6938	4.6635	2.6463	2.0858	2.0271	0.9596	4.4561	4.0167
N7	2.4943	2.8343	3.4860	1.4561	2.4425	3.6938		3.7202	2.0809	2.6846	2.6275	3.9506	1.0123	1.0137
H8	1.8588	0.9652	2.2813	3.1880	4.3446	4.6635	3.7202		3.5073	4.5100	5.2397	4.1675	3.4758	3.8128
H9	2.1184	2.6505	3.0732	1.0954	2.1316	2.6463	2.0809	3.5073		3.0380	2.4409	2.9880	2.3562	2.9290
H10	2.7495	3.9620	2.7797	2.1440	1.0999	2.0858	2.6846	4.5100	3.0380		1.7738	2.2490	3.6342	2.5165
H11	3.4227	4.4765	3.8501	2.1261	1.0908	2.0271	2.6275	5.2397	2.4409	1.7738		2.7941	3.5396	3.0137
H12	2.5617	3.8527	2.1068	2.6271	1.8975	0.9596	3.9506	4.1675	2.9880	2.2490	2.7941		4.6432	4.1396
H13	2.7373	2.5707	3.8707	2.0451	3.3314	4.4561	1.0123	3.4758	2.3562	3.6342	3.5396	4.6432		1.6332
H14	2.6843	3.0771	3.4581	2.0388	2.7037	4.0167	1.0137	3.8128	2.9290	2.5165	3.0137	4.1396	1.6332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	105.911	C1	C4	C5	109.614
C1	C4	N7	113.707	C1	C4	H9	106.881
O2	C1	O3	123.533	O2	C1	C4	110.888
O3	C1	C4	125.530	C4	C5	O6	112.308
C4	C5	H10	108.550	C4	C5	H11	107.688
C4	N7	H13	110.613	C4	N7	H14	109.985
C5	C4	N7	110.107	C5	C4	H9	107.855
C5	O6	H12	105.099	O6	C5	H10	112.102
O6	C5	H11	107.886	N7	C4	H9	108.462
H10	C5	H11	108.130	H13	N7	H14	107.446

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)