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	hartrees
Energy at 0K	-398.857258
Energy at 298.15K	-398.867263
HF Energy	-398.365388
Nuclear repulsion energy	326.405015

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3637	59.54
2	A	3757	3591	77.74
3	A	3607	3448	5.37
4	A	3518	3363	1.98
5	A	3135	2997	18.31
6	A	3082	2946	12.77
7	A	3020	2887	44.14
8	A	1787	1708	244.48
9	A	1669	1595	30.37
10	A	1518	1450	3.73
11	A	1437	1374	31.41
12	A	1413	1350	6.35
13	A	1398	1336	48.97
14	A	1390	1328	10.07
15	A	1325	1267	11.89
16	A	1254	1198	14.12
17	A	1195	1142	4.02
18	A	1163	1111	210.95
19	A	1135	1085	44.75
20	A	1095	1047	99.83
21	A	1035	990	39.29
22	A	1003	959	0.63
23	A	877	838	162.47
24	A	821	785	27.71
25	A	749	716	21.24
26	A	627	599	85.23
27	A	590	564	15.72
28	A	530	506	178.04
29	A	509	486	15.21
30	A	453	433	8.30
31	A	294	281	4.99
32	A	285	273	17.38
33	A	267	255	20.70
34	A	209	200	2.64
35	A	156	150	4.36
36	A	37	35	1.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.787	-0.532	0.013
O2	2.057	-0.335	-0.385
O3	0.426	-1.540	0.573
C4	-0.093	0.670	-0.307
C5	-1.514	0.425	0.189
O6	-2.104	-0.711	-0.395
N7	0.412	1.926	0.230
H8	2.558	-1.126	-0.150
H9	-0.128	0.752	-1.393
H10	-1.500	0.360	1.282
H11	-2.113	1.288	-0.085
H12	-1.642	-1.478	-0.046
H13	1.309	2.159	-0.168
H14	0.526	1.871	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3447	1.2084	1.5242	2.4986	2.9255	2.4959	1.8747	2.1131	2.7641	3.4257	2.6075	2.7471	2.7077
O2	1.3447		2.2429	2.3744	3.6952	4.1776	2.8624	0.9660	2.6401	3.9891	4.4843	3.8860	2.6121	3.1346
O3	1.2084	2.2429		2.4347	2.7877	2.8330	3.4828	2.2892	3.0704	2.7971	3.8571	2.1595	3.8744	3.4757
C4	1.5242	2.3744	2.4347		1.5243	2.4403	1.4562	3.2063	1.0901	2.1446	2.1237	2.6603	2.0504	2.0486
C5	2.4986	3.6952	2.7877	1.5243		1.4069	2.4413	4.3705	2.1288	1.0945	1.0858	1.9215	3.3320	2.7089
O6	2.9255	4.1776	2.8330	2.4403	1.4069		3.6970	4.6870	2.6532	2.0790	2.0224	0.9611	4.4648	4.0284
N7	2.4959	2.8624	3.4828	1.4562	2.4413	3.6970		3.7503	2.0746	2.6856	2.6228	3.9844	1.0090	1.0107
H8	1.8747	0.9660	2.2892	3.2063	4.3705	4.6870	3.7503		3.5056	4.5530	5.2584	4.2160	3.5143	3.8761
H9	2.1131	2.6401	3.0704	1.0901	2.1288	2.6532	2.0746	3.5056		3.0320	2.4371	3.0129	2.3554	2.9284
H10	2.7641	3.9891	2.7971	2.1446	1.0945	2.0790	2.6856	4.5530	3.0320		1.7618	2.2718	3.6372	2.5277
H11	3.4257	4.4843	3.8571	2.1237	1.0858	2.0224	2.6228	5.2584	2.4371	1.7618		2.8057	3.5323	3.0063
H12	2.6075	3.8860	2.1595	2.6603	1.9215	0.9611	3.9844	4.2160	3.0129	2.2718	2.8057		4.6848	4.1889
H13	2.7471	2.6121	3.8744	2.0504	3.3320	4.4648	1.0090	3.5143	2.3554	3.6372	3.5323	4.6848		1.6302
H14	2.7077	3.1346	3.4757	2.0486	2.7089	4.0284	1.0107	3.8761	2.9284	2.5277	3.0063	4.1889	1.6302

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.308	C1	C4	C5	110.095
C1	C4	N7	113.724	C1	C4	H9	106.681
O2	C1	O3	122.829	O2	C1	C4	111.558
O3	C1	C4	125.602	C4	C5	O6	112.658
C4	C5	H10	108.852	C4	C5	H11	107.727
C4	N7	H13	111.259	C4	N7	H14	110.989
C5	C4	N7	109.970	C5	C4	H9	107.879
C5	O6	H12	106.969	O6	C5	H10	111.829
O6	C5	H11	107.758	N7	C4	H9	108.265
H10	C5	H11	107.817	H13	N7	H14	107.635

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)