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	hartrees
Energy at 0K	-77.880841
Energy at 298.15K	-77.890475
HF Energy	-77.133853
Nuclear repulsion energy	176.878610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3622	3536	22.33
2	A	3605	3518	3.81
3	A	3569	3484	41.27
4	A	3466	3382	2.58
5	A	3133	3058	19.35
6	A	3075	3001	9.12
7	A	3007	2935	38.54
8	A	1722	1681	42.66
9	A	1627	1588	161.93
10	A	1520	1483	6.40
11	A	1415	1381	7.30
12	A	1400	1366	5.99
13	A	1373	1340	15.29
14	A	1360	1327	26.07
15	A	1282	1251	19.34
16	A	1241	1211	7.21
17	A	1151	1124	15.03
18	A	1124	1097	15.48
19	A	1088	1062	222.78
20	A	1019	995	76.71
21	A	978	955	55.68
22	A	965	942	63.30
23	A	790	771	111.60
24	A	739	721	169.91
25	A	693	677	19.17
26	A	592	578	142.44
27	A	574	560	25.29
28	A	476	464	103.23
29	A	454	443	75.52
30	A	420	410	119.27
31	A	279	272	18.24
32	A	261	255	27.72
33	A	252	246	14.75
34	A	190	186	0.09
35	A	140	136	7.06
36	A	44	43	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.794	-0.561	0.014
O2	2.118	-0.381	-0.382
O3	0.392	-1.605	0.580
C4	-0.079	0.685	-0.311
C5	-1.537	0.474	0.195
O6	-2.193	-0.685	-0.401
N7	0.478	1.963	0.232
H8	2.692	-1.157	-0.187
H9	-0.118	0.770	-1.409
H10	-1.531	0.411	1.301
H11	-2.114	1.358	-0.091
H12	-1.824	-1.527	-0.065
H13	1.369	2.232	-0.189
H14	0.578	1.957	1.251

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3941	1.2533	1.5561	2.5565	3.0180	2.5532	1.9994	2.1507	2.8300	3.4861	2.7909	2.8594	2.8144
O2	1.3941		2.3246	2.4430	3.7977	4.3220	2.9261	0.9843	2.7158	4.0963	4.5851	4.1171	2.7253	3.2415
O3	1.2533	2.3246		2.5021	2.8612	2.9136	3.5852	2.4658	3.1389	2.8777	3.9383	2.3089	4.0333	3.6290
C4	1.5561	2.4430	2.5021		1.5581	2.5214	1.4954	3.3294	1.1011	2.1874	2.1551	2.8285	2.1219	2.1191
C5	2.5565	3.7977	2.8612	1.5581		1.4592	2.5053	4.5482	2.1622	1.1070	1.0947	2.0379	3.4180	2.7907
O6	3.0180	4.3220	2.9136	2.5214	1.4592		3.8138	4.9123	2.7278	2.1295	2.0687	0.9786	4.6090	4.1702
N7	2.5532	2.9261	3.5852	1.4954	2.5053	3.8138		3.8483	2.1141	2.7541	2.6808	4.1908	1.0220	1.0241
H8	1.9994	0.9843	2.4658	3.3294	4.5482	4.9123	3.8483		3.6187	4.7444	5.4253	4.5322	3.6380	4.0291
H9	2.1507	2.7158	3.1389	1.1011	2.1622	2.7278	2.1141	3.6187		3.0770	2.4636	3.1607	2.4154	2.9948
H10	2.8300	4.0963	2.8777	2.1874	1.1070	2.1295	2.7541	4.7444	3.0770		1.7815	2.3893	3.7346	2.6158
H11	3.4861	4.5851	3.9383	2.1551	1.0947	2.0687	2.6808	5.4253	2.4636	1.7815		2.9003	3.5921	3.0673
H12	2.7909	4.1171	2.3089	2.8285	2.0379	0.9786	4.1908	4.5322	3.1607	2.3893	2.9003		4.9334	4.4318
H13	2.8594	2.7253	4.0333	2.1219	3.4180	4.6090	1.0220	3.6380	2.4154	3.7346	3.5921	4.9334		1.6663
H14	2.8144	3.2415	3.6290	2.1191	2.7907	4.1702	1.0241	4.0291	2.9948	2.6158	3.0673	4.4318	1.6663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.294	C1	C4	C5	110.350
C1	C4	N7	113.567	C1	C4	H9	106.817
O2	C1	O3	122.740	O2	C1	C4	111.688
O3	C1	C4	125.562	C4	C5	O6	113.325
C4	C5	H10	109.146	C4	C5	H11	107.369
C4	N7	H13	113.554	C4	N7	H14	113.174
C5	C4	N7	110.241	C5	C4	H9	107.552
C5	O6	H12	111.924	O6	C5	H10	111.424
O6	C5	H11	107.327	N7	C4	H9	108.056
H10	C5	H11	108.022	H13	N7	H14	109.053

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: MP2/CEP-121G

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-121G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)