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	hartrees
Energy at 0K	-396.241214
Energy at 298.15K	-396.251285
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	3366	1.26
2	A	3489	3322	23.90
3	A	3441	3276	52.23
4	A	3439	3274	18.10
5	A	3173	3021	21.35
6	A	3108	2958	6.53
7	A	3009	2864	64.84
8	A	1752	1668	36.27
9	A	1704	1622	116.67
10	A	1595	1518	0.57
11	A	1483	1412	85.09
12	A	1424	1356	2.70
13	A	1412	1344	7.74
14	A	1383	1317	40.40
15	A	1369	1303	8.33
16	A	1269	1209	16.56
17	A	1210	1152	6.67
18	A	1162	1106	19.75
19	A	1118	1064	193.68
20	A	1047	997	85.87
21	A	1034	985	43.79
22	A	976	929	16.37
23	A	809	771	80.10
24	A	772	735	198.95
25	A	719	684	60.44
26	A	658	627	82.74
27	A	649	618	239.70
28	A	560	533	2.55
29	A	531	506	57.24
30	A	411	391	7.85
31	A	315	300	5.10
32	A	296	282	9.11
33	A	251	239	7.50
34	A	231	220	46.43
35	A	172	164	0.77
36	A	50	48	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)