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	hartrees
Energy at 0K	-396.241214
Energy at 298.15K	-396.251266
HF Energy	-395.985950
Nuclear repulsion energy	322.997088

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3536	3536	1.26
2	A	3489	3489	23.90
3	A	3441	3441	52.23
4	A	3439	3439	18.10
5	A	3173	3173	21.35
6	A	3108	3108	6.53
7	A	3009	3009	64.84
8	A	1752	1752	36.27
9	A	1704	1704	116.67
10	A	1595	1595	0.57
11	A	1483	1483	85.09
12	A	1424	1424	2.70
13	A	1412	1412	7.74
14	A	1383	1383	40.40
15	A	1369	1369	8.33
16	A	1269	1269	16.56
17	A	1210	1210	6.67
18	A	1162	1162	19.75
19	A	1118	1118	193.68
20	A	1047	1047	85.87
21	A	1034	1034	43.79
22	A	976	976	16.37
23	A	809	809	80.10
24	A	772	772	198.95
25	A	719	719	60.44
26	A	658	658	82.74
27	A	649	649	239.70
28	A	560	560	2.55
29	A	531	531	57.24
30	A	411	411	7.85
31	A	315	315	5.10
32	A	296	296	9.11
33	A	251	251	7.50
34	A	231	231	46.43
35	A	172	172	0.77
36	A	50	50	0.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	-0.582	0.007
O2	2.044	-0.453	-0.336
O3	0.249	-1.589	0.533
C4	-0.048	0.694	-0.322
C5	-1.479	0.531	0.193
O6	-2.118	-0.622	-0.382
N7	0.567	1.922	0.217
H8	2.550	-1.274	-0.116
H9	-0.081	0.776	-1.412
H10	-1.439	0.493	1.293
H11	-2.038	1.422	-0.091
H12	-1.679	-1.426	-0.018
H13	1.476	2.115	-0.206
H14	0.665	1.890	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3700	1.2312	1.5272	2.4755	2.8684	2.5173	1.9571	2.1225	2.7365	3.4136	2.5465	2.8084	2.7614
O2	1.3700		2.2950	2.3853	3.6961	4.1653	2.8504	0.9900	2.6800	3.9597	4.4983	3.8608	2.6334	3.1403
O3	1.2312	2.2950		2.4560	2.7565	2.7158	3.5389	2.4115	3.0796	2.7861	3.8322	2.0119	3.9715	3.5737
C4	1.5272	2.3853	2.4560		1.5303	2.4538	1.4747	3.2660	1.0936	2.1412	2.1317	2.6920	2.0866	2.0887
C5	2.4755	3.6961	2.7565	1.5303		1.4380	2.4741	4.4265	2.1427	1.1010	1.0891	1.9781	3.3767	2.7441
O6	2.8684	4.1653	2.7158	2.4538	1.4380		3.7464	4.7209	2.6761	2.1234	2.0660	0.9856	4.5207	4.0827
N7	2.5173	2.8504	3.5389	1.4747	2.4741	3.7464		3.7761	2.0947	2.6874	2.6701	4.0375	1.0213	1.0228
H8	1.9571	0.9900	2.4115	3.2660	4.4265	4.7209	3.7761		3.5786	4.5853	5.3218	4.2329	3.5572	3.9241
H9	2.1225	2.6800	3.0796	1.0936	2.1427	2.6761	2.0947	3.5786		3.0398	2.4478	3.0564	2.3818	2.9674
H10	2.7365	3.9597	2.7861	2.1412	1.1010	2.1234	2.6874	4.5853	3.0398		1.7708	2.3358	3.6574	2.5264
H11	3.4136	4.4983	3.8322	2.1317	1.0891	2.0660	2.6701	5.3218	2.4478	1.7708		2.8710	3.5833	3.0464
H12	2.5465	3.8608	2.0119	2.6920	1.9781	0.9856	4.0375	4.2329	3.0564	2.3358	2.8710		4.7461	4.2494
H13	2.8084	2.6334	3.9715	2.0866	3.3767	4.5207	1.0213	3.5572	2.3818	3.6574	3.5833	4.7461		1.6690
H14	2.7614	3.1403	3.5737	2.0887	2.7441	4.0827	1.0228	3.9241	2.9674	2.5264	3.0464	4.2494	1.6690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.033	C1	C4	C5	108.120
C1	C4	N7	113.970	C1	C4	H9	107.003
O2	C1	O3	123.758	O2	C1	C4	110.724
O3	C1	C4	125.502	C4	C5	O6	111.478
C4	C5	H10	107.807	C4	C5	H11	107.746
C4	N7	H13	112.159	C4	N7	H14	112.238
C5	C4	N7	110.821	C5	C4	H9	108.346
C5	O6	H12	107.953	O6	C5	H10	112.829
O6	C5	H11	108.895	N7	C4	H9	108.382
H10	C5	H11	107.904	H13	N7	H14	109.471

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)