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	hartrees
Energy at 0K	-395.251783
Energy at 298.15K	-395.261872
HF Energy	-394.497635
Nuclear repulsion energy	321.384250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3541	3381	1.26
2	A	3503	3345	5.04
3	A	3498	3340	72.09
4	A	3439	3283	0.74
5	A	3186	3042	18.90
6	A	3122	2981	5.86
7	A	3032	2895	55.70
8	A	1768	1688	32.16
9	A	1699	1622	99.90
10	A	1609	1536	0.73
11	A	1477	1411	69.87
12	A	1436	1371	2.25
13	A	1423	1359	6.73
14	A	1389	1326	36.02
15	A	1383	1320	11.66
16	A	1276	1218	14.73
17	A	1216	1161	6.31
18	A	1168	1115	25.24
19	A	1115	1064	199.82
20	A	1051	1003	73.36
21	A	1031	984	45.07
22	A	983	938	29.19
23	A	843	805	203.67
24	A	792	757	54.41
25	A	713	680	42.92
26	A	647	618	123.39
27	A	623	595	235.49
28	A	562	536	1.67
29	A	530	506	51.79
30	A	416	397	6.19
31	A	314	300	6.92
32	A	297	284	10.90
33	A	254	243	30.37
34	A	240	229	20.63
35	A	173	165	0.99
36	A	48	45	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.734	-0.583	0.010
O2	2.056	-0.441	-0.347
O3	0.267	-1.597	0.544
C4	-0.050	0.691	-0.319
C5	-1.487	0.526	0.195
O6	-2.135	-0.627	-0.389
N7	0.557	1.929	0.221
H8	2.570	-1.259	-0.131
H9	-0.085	0.774	-1.410
H10	-1.450	0.485	1.296
H11	-2.044	1.420	-0.089
H12	-1.708	-1.436	-0.026
H13	1.466	2.125	-0.203
H14	0.658	1.894	1.239

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3769	1.2373	1.5319	2.4892	2.8966	2.5273	1.9616	2.1279	2.7505	3.4261	2.5868	2.8129	2.7660
O2	1.3769		2.3087	2.3914	3.7123	4.1951	2.8613	0.9898	2.6810	3.9814	4.5099	3.9065	2.6364	3.1500
O3	1.2373	2.3087		2.4662	2.7762	2.7536	3.5530	2.4232	3.0924	2.8022	3.8531	2.0622	3.9806	3.5809
C4	1.5319	2.3914	2.4662		1.5347	2.4675	1.4808	3.2715	1.0953	2.1470	2.1352	2.7131	2.0896	2.0911
C5	2.4892	3.7123	2.7762	1.5347		1.4455	2.4796	4.4441	2.1455	1.1025	1.0909	1.9871	3.3813	2.7496
O6	2.8966	4.1951	2.7536	2.4675	1.4455		3.7621	4.7541	2.6845	2.1316	2.0707	0.9845	4.5356	4.0989
N7	2.5273	2.8613	3.5530	1.4808	2.4796	3.7621		3.7865	2.0999	2.6964	2.6687	4.0644	1.0216	1.0232
H8	1.9616	0.9898	2.4232	3.2715	4.4441	4.7541	3.7865		3.5797	4.6087	5.3353	4.2829	3.5594	3.9335
H9	2.1279	2.6810	3.0924	1.0953	2.1455	2.6845	2.0999	3.5797		3.0448	2.4499	3.0714	2.3852	2.9706
H10	2.7505	3.9814	2.8022	2.1470	1.1025	2.1316	2.6964	4.6087	3.0448		1.7731	2.3466	3.6658	2.5359
H11	3.4261	4.5099	3.8531	2.1352	1.0909	2.0707	2.6687	5.3353	2.4499	1.7731		2.8767	3.5819	3.0473
H12	2.5868	3.9065	2.0622	2.7131	1.9871	0.9845	4.0644	4.2829	3.0714	2.3466	2.8767		4.7734	4.2762
H13	2.8129	2.6364	3.9806	2.0896	3.3813	4.5356	1.0216	3.5594	2.3852	3.6658	3.5819	4.7734		1.6686
H14	2.7660	3.1500	3.5809	2.0911	2.7496	4.0989	1.0232	3.9335	2.9706	2.5359	3.0473	4.2762	1.6686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	110.893	C1	C4	C5	108.525
C1	C4	N7	114.033	C1	C4	H9	107.008
O2	C1	O3	123.957	O2	C1	C4	110.476
O3	C1	C4	125.554	C4	C5	O6	111.745
C4	C5	H10	107.877	C4	C5	H11	107.626
C4	N7	H13	111.935	C4	N7	H14	111.957
C5	C4	N7	110.620	C5	C4	H9	108.168
C5	O6	H12	108.217	O6	C5	H10	112.872
O6	C5	H11	108.646	N7	C4	H9	108.277
H10	C5	H11	107.878	H13	N7	H14	109.385

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2=FULL/3-21G

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/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)