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	hartrees
Energy at 0K	-397.843419
Energy at 298.15K	-397.853605
HF Energy	-396.712572
Nuclear repulsion energy	326.016936

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3571	57.54
2	A	3764	3532	81.43
3	A	3626	3402	3.75
4	A	3532	3314	1.18
5	A	3189	2992	18.49
6	A	3122	2930	9.95
7	A	3065	2876	43.50
8	A	1903	1786	251.02
9	A	1738	1630	40.37
10	A	1570	1473	2.36
11	A	1488	1397	41.82
12	A	1464	1374	43.07
13	A	1449	1359	43.98
14	A	1427	1339	5.46
15	A	1373	1288	9.83
16	A	1288	1208	23.65
17	A	1242	1165	79.31
18	A	1221	1146	161.20
19	A	1185	1112	16.18
20	A	1143	1073	92.88
21	A	1075	1009	44.02
22	A	1034	970	2.10
23	A	943	885	200.10
24	A	844	791	18.92
25	A	766	718	33.30
26	A	650	610	115.33
27	A	599	562	10.71
28	A	561	527	242.47
29	A	531	498	11.64
30	A	455	427	6.87
31	A	313	294	9.93
32	A	303	284	23.55
33	A	276	259	26.03
34	A	228	214	2.13
35	A	177	166	3.14
36	A	38	36	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.775	-0.543	0.004
O2	2.055	-0.346	-0.361
O3	0.394	-1.558	0.545
C4	-0.088	0.673	-0.311
C5	-1.511	0.449	0.193
O6	-2.106	-0.691	-0.385
N7	0.444	1.919	0.226
H8	2.550	-1.150	-0.126
H9	-0.126	0.759	-1.404
H10	-1.498	0.394	1.293
H11	-2.106	1.319	-0.091
H12	-1.649	-1.459	-0.014
H13	1.349	2.130	-0.183
H14	0.571	1.849	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3460	1.2112	1.5240	2.4986	2.9108	2.4942	1.8801	2.1188	2.7755	3.4317	2.5915	2.7405	2.6965
O2	1.3460		2.2470	2.3738	3.6953	4.1756	2.8411	0.9727	2.6585	3.9885	4.4904	3.8836	2.5810	3.0917
O3	1.2112	2.2470		2.4373	2.7888	2.8045	3.4921	2.2940	3.0714	2.8192	3.8639	2.1201	3.8786	3.4801
C4	1.5240	2.3738	2.4373		1.5259	2.4364	1.4579	3.2117	1.0966	2.1537	2.1304	2.6593	2.0509	2.0497
C5	2.4986	3.6953	2.7888	1.5259		1.4096	2.4463	4.3753	2.1361	1.1009	1.0919	1.9245	3.3388	2.7159
O6	2.9108	4.1756	2.8045	2.4364	1.4096		3.6997	4.6853	2.6567	2.0881	2.0308	0.9684	4.4650	4.0292
N7	2.4942	2.8411	3.4921	1.4579	2.4463	3.6997		3.7387	2.0804	2.6901	2.6393	3.9818	1.0154	1.0170
H8	1.8801	0.9727	2.2940	3.2117	4.3753	4.6853	3.7387		3.5266	4.5583	5.2700	4.2114	3.4934	3.8408
H9	2.1188	2.6585	3.0714	1.0966	2.1361	2.6567	2.0804	3.5266		3.0472	2.4408	3.0284	2.3555	2.9369
H10	2.7755	3.9885	2.8192	2.1537	1.1009	2.0881	2.6901	4.5583	3.0472		1.7720	2.2726	3.6468	2.5306
H11	3.4317	4.4904	3.8639	2.1304	1.0919	2.0308	2.6393	5.2700	2.4408	1.7720		2.8167	3.5508	3.0337
H12	2.5915	3.8836	2.1201	2.6593	1.9245	0.9684	3.9818	4.2114	3.0284	2.2726	2.8167		4.6802	4.1750
H13	2.7405	2.5810	3.8786	2.0509	3.3388	4.4650	1.0154	3.4934	2.3555	3.6468	3.5508	4.6802		1.6393
H14	2.6965	3.0917	3.4801	2.0497	2.7159	4.0292	1.0170	3.8408	2.9369	2.5306	3.0337	4.1750	1.6393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.265	C1	C4	C5	110.020
C1	C4	N7	113.516	C1	C4	H9	106.771
O2	C1	O3	122.882	O2	C1	C4	111.457
O3	C1	C4	125.637	C4	C5	O6	112.134
C4	C5	H10	109.074	C4	C5	H11	107.789
C4	N7	H13	110.767	C4	N7	H14	110.567
C5	C4	N7	110.123	C5	C4	H9	107.966
C5	O6	H12	106.577	O6	C5	H10	111.971
O6	C5	H11	107.869	N7	C4	H9	108.230
H10	C5	H11	107.820	H13	N7	H14	107.533

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP3=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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)