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	hartrees
Energy at 0K	-78.349749
Energy at 298.15K	-78.359682
HF Energy	-77.308813
Nuclear repulsion energy	180.081977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3783	3592	39.52
2	A	3712	3524	74.30
3	A	3617	3434	4.37
4	A	3508	3330	1.59
5	A	3201	3039	23.94
6	A	3156	2996	12.08
7	A	3089	2933	47.98
8	A	1795	1705	237.37
9	A	1702	1616	38.18
10	A	1526	1449	3.70
11	A	1449	1376	31.29
12	A	1439	1366	30.31
13	A	1405	1334	38.92
14	A	1393	1322	8.08
15	A	1323	1256	10.80
16	A	1265	1201	24.53
17	A	1190	1130	32.59
18	A	1171	1112	190.47
19	A	1155	1097	58.86
20	A	1095	1040	78.68
21	A	1049	996	46.66
22	A	1006	956	5.27
23	A	921	874	190.27
24	A	821	780	8.61
25	A	747	709	22.02
26	A	637	605	119.65
27	A	599	569	15.60
28	A	510	484	156.29
29	A	490	465	94.61
30	A	456	433	3.87
31	A	303	287	50.09
32	A	281	267	10.44
33	A	267	253	1.86
34	A	201	191	0.24
35	A	156	148	4.55
36	A	41	39	1.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	-0.546	0.011
O2	2.086	-0.330	-0.388
O3	0.430	-1.581	0.571
C4	-0.090	0.676	-0.308
C5	-1.531	0.437	0.195
O6	-2.147	-0.701	-0.401
N7	0.427	1.944	0.238
H8	2.597	-1.134	-0.159
H9	-0.127	0.765	-1.409
H10	-1.527	0.371	1.304
H11	-2.128	1.316	-0.092
H12	-1.714	-1.492	-0.030
H13	1.333	2.179	-0.174
H14	0.552	1.877	1.252

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3638	1.2336	1.5447	2.5360	2.9798	2.5280	1.8991	2.1428	2.8157	3.4712	2.6859	2.7825	2.7341
O2	1.3638		2.2863	2.3983	3.7426	4.2495	2.8834	0.9808	2.6714	4.0507	4.5334	3.9894	2.6274	3.1488
O3	1.2336	2.2863		2.4772	2.8386	2.8921	3.5405	2.3301	3.1199	2.8594	3.9214	2.2284	3.9375	3.5264
C4	1.5447	2.3983	2.4772		1.5446	2.4775	1.4740	3.2438	1.1052	2.1810	2.1469	2.7229	2.0741	2.0710
C5	2.5360	3.7426	2.8386	1.5446		1.4256	2.4706	4.4312	2.1566	1.1106	1.1012	1.9511	3.3722	2.7435
O6	2.9798	4.2495	2.8921	2.4775	1.4256		3.7459	4.7706	2.6917	2.1077	2.0411	0.9756	4.5233	4.0827
N7	2.5280	2.8834	3.5405	1.4740	2.4706	3.7459		3.7876	2.0998	2.7258	2.6512	4.0572	1.0231	1.0244
H8	1.8991	0.9808	2.3301	3.2438	4.4312	4.7706	3.7876		3.5485	4.6280	5.3234	4.3277	3.5460	3.9047
H9	2.1428	2.6714	3.1199	1.1052	2.1566	2.6917	2.0998	3.5485		3.0781	2.4576	3.0841	2.3784	2.9632
H10	2.8157	4.0507	2.8594	2.1810	1.1106	2.1077	2.7258	4.6280	3.0781		1.7903	2.2991	3.6927	2.5678
H11	3.4712	4.5334	3.9214	2.1469	1.1012	2.0411	2.6512	5.3234	2.4576	1.7903		2.8397	3.5680	3.0501
H12	2.6859	3.9894	2.2284	2.7229	1.9511	0.9756	4.0572	4.3277	3.0841	2.2991	2.8397		4.7728	4.2579
H13	2.7825	2.6274	3.9375	2.0741	3.3722	4.5233	1.0231	3.5460	2.3784	3.6927	3.5680	4.7728		1.6543
H14	2.7341	3.1488	3.5264	2.0710	2.7435	4.0827	1.0244	3.9047	2.9632	2.5678	3.0501	4.2579	1.6543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.057	C1	C4	C5	110.347
C1	C4	N7	113.718	C1	C4	H9	106.753
O2	C1	O3	123.263	O2	C1	C4	110.943
O3	C1	C4	125.782	C4	C5	O6	112.990
C4	C5	H10	109.368	C4	C5	H11	107.284
C4	N7	H13	111.032	C4	N7	H14	110.689
C5	C4	N7	109.840	C5	C4	H9	107.802
C5	O6	H12	107.203	O6	C5	H10	111.815
O6	C5	H11	107.058	N7	C4	H9	108.148
H10	C5	H11	108.086	H13	N7	H14	107.794

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)