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	hartrees
Energy at 0K	-398.597980
Energy at 298.15K	-398.608063
HF Energy	-398.219315
Nuclear repulsion energy	325.530581

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3805	67.99
2	A	3778	3778	76.27
3	A	3632	3632	2.87
4	A	3537	3537	0.77
5	A	3166	3166	22.58
6	A	3094	3094	12.80
7	A	3023	3023	58.64
8	A	1805	1805	219.65
9	A	1693	1693	32.17
10	A	1544	1544	1.47
11	A	1464	1464	48.43
12	A	1422	1422	1.63
13	A	1410	1410	39.95
14	A	1398	1398	38.68
15	A	1342	1342	14.79
16	A	1258	1258	8.31
17	A	1213	1213	9.97
18	A	1188	1188	195.28
19	A	1157	1157	43.97
20	A	1112	1112	104.94
21	A	1045	1045	43.31
22	A	1011	1011	0.84
23	A	903	903	189.44
24	A	820	820	25.09
25	A	742	742	35.90
26	A	650	650	96.79
27	A	582	582	107.07
28	A	573	573	105.92
29	A	527	527	26.19
30	A	436	436	7.28
31	A	312	312	6.06
32	A	301	301	13.35
33	A	263	263	30.56
34	A	229	229	6.05
35	A	171	171	2.29
36	A	28	28	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.774	-0.547	0.001
O2	2.060	-0.348	-0.356
O3	0.387	-1.567	0.540
C4	-0.086	0.677	-0.311
C5	-1.513	0.452	0.190
O6	-2.108	-0.689	-0.381
N7	0.448	1.923	0.227
H8	2.548	-1.150	-0.119
H9	-0.123	0.765	-1.401
H10	-1.498	0.403	1.288
H11	-2.107	1.320	-0.094
H12	-1.644	-1.449	-0.009
H13	1.352	2.132	-0.178
H14	0.571	1.855	1.231

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3488	1.2166	1.5287	2.5032	2.9111	2.5016	1.8774	2.1195	2.7785	3.4348	2.5809	2.7469	2.7066
O2	1.3488		2.2555	2.3783	3.7016	4.1817	2.8447	0.9689	2.6632	3.9900	4.4957	3.8792	2.5853	3.0964
O3	1.2166	2.2555		2.4461	2.7940	2.8002	3.5041	2.2978	3.0762	2.8265	3.8670	2.1068	3.8898	3.4960
C4	1.5287	2.3783	2.4461		1.5292	2.4415	1.4582	3.2118	1.0940	2.1508	2.1319	2.6529	2.0500	2.0490
C5	2.5032	3.7016	2.7940	1.5292		1.4085	2.4515	4.3768	2.1362	1.0988	1.0895	1.9158	3.3416	2.7194
O6	2.9111	4.1817	2.8002	2.4415	1.4085		3.7050	4.6863	2.6639	2.0859	2.0298	0.9645	4.4693	4.0314
N7	2.5016	2.8447	3.5041	1.4582	2.4515	3.7050		3.7382	2.0779	2.6876	2.6449	3.9749	1.0124	1.0139
H8	1.8774	0.9689	2.2978	3.2118	4.3768	4.6863	3.7382		3.5277	4.5564	5.2702	4.2041	3.4943	3.8426
H9	2.1195	2.6632	3.0762	1.0940	2.1362	2.6639	2.0779	3.5277		3.0419	2.4402	3.0250	2.3539	2.9324
H10	2.7785	3.9900	2.8265	2.1508	1.0988	2.0859	2.6876	4.5564	3.0419		1.7671	2.2654	3.6417	2.5286
H11	3.4348	4.4957	3.8670	2.1319	1.0895	2.0298	2.6449	5.2702	2.4402	1.7671		2.8084	3.5542	3.0357
H12	2.5809	3.8792	2.1068	2.6529	1.9158	0.9645	3.9749	4.2041	3.0250	2.2654	2.8084		4.6720	4.1667
H13	2.7469	2.5853	3.8898	2.0500	3.3416	4.4693	1.0124	3.4943	2.3539	3.6417	3.5542	4.6720		1.6347
H14	2.7066	3.0964	3.4960	2.0490	2.7194	4.0314	1.0139	3.8426	2.9324	2.5286	3.0357	4.1667	1.6347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.057	C1	C4	C5	109.889
C1	C4	N7	113.739	C1	C4	H9	106.649
O2	C1	O3	123.010	O2	C1	C4	111.333
O3	C1	C4	125.619	C4	C5	O6	112.362
C4	C5	H10	108.746	C4	C5	H11	107.817
C4	N7	H13	110.864	C4	N7	H14	110.673
C5	C4	N7	110.273	C5	C4	H9	107.895
C5	O6	H12	106.163	O6	C5	H10	112.003
O6	C5	H11	108.012	N7	C4	H9	108.159
H10	C5	H11	107.710	H13	N7	H14	107.561

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP=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: B2PLYP=FULL/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)