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	hartrees
Energy at 0K	-398.676482
Energy at 298.15K	-398.686530
HF Energy	-398.243214
Nuclear repulsion energy	326.112243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3800	3629	72.34
2	A	3769	3599	78.09
3	A	3612	3449	4.60
4	A	3524	3365	1.39
5	A	3140	2998	20.33
6	A	3074	2936	12.41
7	A	3007	2872	49.48
8	A	1801	1720	217.82
9	A	1678	1602	30.03
10	A	1521	1453	1.87
11	A	1458	1392	51.79
12	A	1410	1346	0.68
13	A	1399	1336	45.10
14	A	1389	1327	21.52
15	A	1333	1273	11.87
16	A	1251	1194	8.45
17	A	1202	1148	5.49
18	A	1178	1125	192.15
19	A	1150	1098	44.48
20	A	1109	1059	99.92
21	A	1039	992	37.77
22	A	1004	959	0.66
23	A	902	862	172.14
24	A	820	783	21.11
25	A	744	710	28.46
26	A	642	613	86.26
27	A	578	552	18.14
28	A	567	542	162.91
29	A	523	500	21.48
30	A	437	417	6.46
31	A	306	293	5.27
32	A	293	280	10.23
33	A	258	247	28.10
34	A	227	216	6.49
35	A	166	158	2.42
36	A	28	27	0.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.773	-0.546	0.004
O2	2.054	-0.350	-0.358
O3	0.386	-1.558	0.542
C4	-0.085	0.677	-0.314
C5	-1.511	0.450	0.189
O6	-2.101	-0.691	-0.381
N7	0.446	1.922	0.226
H8	2.537	-1.152	-0.119
H9	-0.119	0.763	-1.405
H10	-1.495	0.400	1.287
H11	-2.109	1.316	-0.097
H12	-1.629	-1.444	-0.013
H13	1.354	2.126	-0.171
H14	0.566	1.853	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3449	1.2100	1.5274	2.4989	2.9036	2.5004	1.8688	2.1202	2.7730	3.4333	2.5645	2.7409	2.7026
O2	1.3449		2.2477	2.3728	3.6941	4.1689	2.8443	0.9660	2.6565	3.9831	4.4917	3.8571	2.5805	3.0966
O3	1.2100	2.2477		2.4390	2.7845	2.7905	3.4956	2.2872	3.0715	2.8156	3.8592	2.0929	3.8761	3.4846
C4	1.5274	2.3728	2.4390		1.5291	2.4374	1.4581	3.2024	1.0949	2.1515	2.1341	2.6402	2.0476	2.0470
C5	2.4989	3.6941	2.7845	1.5291		1.4052	2.4498	4.3643	2.1391	1.0993	1.0908	1.9079	3.3390	2.7140
O6	2.9036	4.1689	2.7905	2.4374	1.4052		3.6999	4.6683	2.6632	2.0831	2.0272	0.9613	4.4632	4.0223
N7	2.5004	2.8443	3.4956	1.4581	2.4498	3.6999		3.7339	2.0795	2.6858	2.6464	3.9619	1.0115	1.0130
H8	1.8688	0.9660	2.2872	3.2024	4.3643	4.6683	3.7339		3.5178	4.5438	5.2611	4.1776	3.4858	3.8387
H9	2.1202	2.6565	3.0715	1.0949	2.1391	2.6632	2.0795	3.5178		3.0451	2.4451	3.0143	2.3559	2.9323
H10	2.7730	3.9831	2.8156	2.1515	1.0993	2.0831	2.6858	4.5438	3.0451		1.7692	2.2603	3.6367	2.5225
H11	3.4333	4.4917	3.8592	2.1341	1.0908	2.0272	2.6464	5.2611	2.4451	1.7692		2.8024	3.5575	3.0337
H12	2.5645	3.8571	2.0929	2.6402	1.9079	0.9613	3.9619	4.1776	3.0143	2.2603	2.8024		4.6550	4.1511
H13	2.7409	2.5805	3.8761	2.0476	3.3390	4.4632	1.0115	3.4858	2.3559	3.6367	3.5575	4.6550		1.6305
H14	2.7026	3.0966	3.4846	2.0470	2.7140	4.0223	1.0130	3.8387	2.9323	2.5225	3.0337	4.1511	1.6305

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.788	C1	C4	C5	109.682
C1	C4	N7	113.733	C1	C4	H9	106.741
O2	C1	O3	123.142	O2	C1	C4	111.234
O3	C1	C4	125.597	C4	C5	O6	112.262
C4	C5	H10	108.780	C4	C5	H11	107.921
C4	N7	H13	110.713	C4	N7	H14	110.567
C5	C4	N7	110.165	C5	C4	H9	108.073
C5	O6	H12	105.935	O6	C5	H10	111.974
O6	C5	H11	107.961	N7	C4	H9	108.235
H10	C5	H11	107.762	H13	N7	H14	107.294

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP/6-31G(2df,p)

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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Number	Element	Mulliken
1	C	0.433
2	O	-0.400
3	O	-0.366
4	C	-0.117
5	C	-0.048
6	O	-0.462
7	N	-0.545
8	H	0.317
9	H	0.142
10	H	0.095
11	H	0.137
12	H	0.312
13	H	0.257
14	H	0.244

	x	y	z	Total
	3.196	0.337	0.661	3.281
CHELPG
AIM
ESP

	x	y	z
x	8.104	0.134	-0.133
y	0.134	7.785	-0.109
z	-0.133	-0.109	5.910

<r²>	215.071
(<r²>)^1/2	14.665

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)