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	hartrees
Energy at 0K	-395.262898
Energy at 298.15K	-395.272952
HF Energy	-394.499527
Nuclear repulsion energy	321.605611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3545	3391	5.57
2	A	3539	3386	46.98
3	A	3503	3350	0.45
4	A	3405	3257	1.25
5	A	3135	2999	18.17
6	A	3076	2943	6.82
7	A	2993	2863	49.33
8	A	1783	1705	145.37
9	A	1763	1687	20.65
10	A	1589	1520	0.84
11	A	1480	1416	66.90
12	A	1428	1366	2.25
13	A	1421	1360	13.90
14	A	1407	1346	28.73
15	A	1383	1323	4.95
16	A	1271	1215	11.49
17	A	1212	1159	1.85
18	A	1169	1118	73.78
19	A	1132	1083	196.08
20	A	1047	1001	23.33
21	A	1038	993	66.39
22	A	986	943	19.66
23	A	853	816	204.78
24	A	797	762	43.56
25	A	718	686	37.69
26	A	629	602	144.85
27	A	602	576	231.89
28	A	565	540	4.07
29	A	529	506	51.47
30	A	418	400	5.81
31	A	312	298	7.54
32	A	295	283	12.91
33	A	255	244	39.01
34	A	237	227	9.66
35	A	172	164	1.39
36	A	49	47	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.742	-0.578	0.010
O2	2.061	-0.432	-0.344
O3	0.288	-1.590	0.540
C4	-0.056	0.689	-0.320
C5	-1.495	0.518	0.196
O6	-2.139	-0.639	-0.385
N7	0.546	1.931	0.218
H8	2.584	-1.242	-0.130
H9	-0.091	0.768	-1.415
H10	-1.462	0.480	1.300
H11	-2.058	1.411	-0.092
H12	-1.716	-1.450	-0.022
H13	1.454	2.132	-0.207
H14	0.647	1.899	1.238

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3733	1.2292	1.5333	2.4983	2.9086	2.5259	1.9628	2.1305	2.7642	3.4367	2.6081	2.8110	2.7668
O2	1.3733		2.2949	2.3954	3.7202	4.2051	2.8634	0.9879	2.6871	3.9930	4.5200	3.9247	2.6392	3.1525
O3	1.2292	2.2949		2.4595	2.7819	2.7656	3.5450	2.4170	3.0869	2.8141	3.8611	2.0857	3.9714	3.5760
C4	1.5333	2.3954	2.4595		1.5384	2.4709	1.4819	3.2763	1.0987	2.1550	2.1410	2.7233	2.0921	2.0944
C5	2.4983	3.7202	2.7819	1.5384		1.4453	2.4826	4.4546	2.1515	1.1054	1.0944	1.9917	3.3861	2.7537
O6	2.9086	4.2051	2.7656	2.4709	1.4453		3.7651	4.7681	2.6899	2.1323	2.0723	0.9839	4.5409	4.1030
N7	2.5259	2.8634	3.5450	1.4819	2.4826	3.7651		3.7879	2.1041	2.7029	2.6735	4.0746	1.0227	1.0246
H8	1.9628	0.9879	2.4170	3.2763	4.4546	4.7681	3.7879		3.5851	4.6235	5.3473	4.3061	3.5600	3.9361
H9	2.1305	2.6871	3.0869	1.0987	2.1515	2.6899	2.1041	3.5851		3.0551	2.4566	3.0823	2.3894	2.9769
H10	2.7642	3.9930	2.8141	2.1550	1.1054	2.1323	2.7029	4.6235	3.0551		1.7776	2.3523	3.6744	2.5428
H11	3.4367	4.5200	3.8611	2.1410	1.0944	2.0723	2.6735	5.3473	2.4566	1.7776		2.8820	3.5874	3.0535
H12	2.6081	3.9247	2.0857	2.7233	1.9917	0.9839	4.0746	4.3061	3.0823	2.3523	2.8820		4.7867	4.2877
H13	2.8110	2.6392	3.9714	2.0921	3.3861	4.5409	1.0227	3.5600	2.3894	3.6744	3.5874	4.7867		1.6707
H14	2.7668	3.1525	3.5760	2.0944	2.7537	4.1030	1.0246	3.9361	2.9769	2.5428	3.0535	4.2877	1.6707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.418	C1	C4	C5	108.849
C1	C4	N7	113.788	C1	C4	H9	106.928
O2	C1	O3	123.631	O2	C1	C4	110.886
O3	C1	C4	125.472	C4	C5	O6	111.778
C4	C5	H10	108.085	C4	C5	H11	107.628
C4	N7	H13	111.988	C4	N7	H14	112.057
C5	C4	N7	110.551	C5	C4	H9	108.191
C5	O6	H12	108.660	O6	C5	H10	112.760
O6	C5	H11	108.581	N7	C4	H9	108.333
H10	C5	H11	107.814	H13	N7	H14	109.372

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)