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	hartrees
Energy at 0K	-398.875122
Energy at 298.15K	-398.885020
HF Energy	-398.875122
Nuclear repulsion energy	326.919032

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3822	3661	67.35
2	A	3791	3632	84.66
3	A	3630	3478	7.75
4	A	3536	3387	2.20
5	A	3152	3019	16.66
6	A	3093	2962	12.37
7	A	3028	2901	46.06
8	A	1820	1743	283.59
9	A	1644	1575	33.42
10	A	1480	1417	5.57
11	A	1425	1365	29.47
12	A	1402	1343	53.91
13	A	1383	1325	34.05
14	A	1364	1307	4.92
15	A	1307	1252	7.23
16	A	1238	1186	23.18
17	A	1189	1139	21.91
18	A	1172	1123	193.70
19	A	1144	1096	10.51
20	A	1117	1070	118.30
21	A	1036	993	30.34
22	A	990	948	3.42
23	A	853	817	122.28
24	A	813	779	52.23
25	A	751	719	18.70
26	A	623	597	87.74
27	A	587	563	15.40
28	A	520	498	146.70
29	A	497	476	39.49
30	A	449	430	9.44
31	A	285	273	6.99
32	A	262	251	11.88
33	A	259	248	23.98
34	A	196	187	4.72
35	A	157	150	4.01
36	A	35	33	1.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.785	-0.532	0.010
O2	2.054	-0.337	-0.381
O3	0.420	-1.540	0.570
C4	-0.093	0.669	-0.307
C5	-1.511	0.426	0.194
O6	-2.105	-0.702	-0.395
N7	0.418	1.919	0.229
H8	2.556	-1.128	-0.147
H9	-0.128	0.754	-1.401
H10	-1.497	0.352	1.293
H11	-2.113	1.297	-0.077
H12	-1.650	-1.477	-0.053
H13	1.316	2.153	-0.175
H14	0.537	1.865	1.234

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3425	1.2085	1.5214	2.4942	2.9226	2.4882	1.8755	2.1160	2.7633	3.4284	2.6124	2.7439	2.7036
O2	1.3425		2.2404	2.3722	3.6906	4.1750	2.8526	0.9658	2.6445	3.9861	4.4868	3.8898	2.6053	3.1238
O3	1.2085	2.2404		2.4313	2.7807	2.8300	3.4751	2.2900	3.0729	2.7887	3.8582	2.1629	3.8720	3.4710
C4	1.5214	2.3722	2.4313		1.5234	2.4362	1.4524	3.2052	1.0975	2.1528	2.1284	2.6640	2.0505	2.0502
C5	2.4942	3.6906	2.7807	1.5234		1.4039	2.4391	4.3669	2.1359	1.1016	1.0937	1.9238	3.3332	2.7107
O6	2.9226	4.1750	2.8300	2.4362	1.4039		3.6905	4.6869	2.6526	2.0802	2.0241	0.9618	4.4610	4.0278
N7	2.4882	2.8526	3.4751	1.4524	2.4391	3.6905		3.7415	2.0766	2.6938	2.6242	3.9859	1.0122	1.0139
H8	1.8755	0.9658	2.2900	3.2052	4.3669	4.6869	3.7415		3.5099	4.5491	5.2623	4.2217	3.5081	3.8660
H9	2.1160	2.6445	3.0729	1.0975	2.1359	2.6526	2.0766	3.5099		3.0485	2.4472	3.0182	2.3555	2.9365
H10	2.7633	3.9861	2.7887	2.1528	1.1016	2.0802	2.6938	4.5491	3.0485		1.7750	2.2755	3.6490	2.5366
H11	3.4284	4.4868	3.8582	2.1284	1.0937	2.0241	2.6242	5.2623	2.4472	1.7750		2.8128	3.5359	3.0112
H12	2.6124	3.8898	2.1629	2.6640	1.9238	0.9618	3.9859	4.2217	3.0182	2.2755	2.8128		4.6895	4.1966
H13	2.7439	2.6053	3.8720	2.0505	3.3332	4.4610	1.0122	3.5081	2.3555	3.6490	3.5359	4.6895		1.6354
H14	2.7036	3.1238	3.4710	2.0502	2.7107	4.0278	1.0139	3.8660	2.9365	2.5366	3.0112	4.1966	1.6354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.554	C1	C4	C5	110.000
C1	C4	N7	113.567	C1	C4	H9	106.678
O2	C1	O3	122.769	O2	C1	C4	111.699
O3	C1	C4	125.512	C4	C5	O6	112.594
C4	C5	H10	109.134	C4	C5	H11	107.698
C4	N7	H13	111.346	C4	N7	H14	111.219
C5	C4	N7	110.076	C5	C4	H9	108.065
C5	O6	H12	107.348	O6	C5	H10	111.682
O6	C5	H11	107.627	N7	C4	H9	108.245
H10	C5	H11	107.911	H13	N7	H14	107.643

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B1B95/aug-cc-pVDZ

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	0.784
2	O	-0.473
3	O	-0.550
4	C	0.189
5	C	1.319
6	O	-0.472
7	N	-0.086
8	H	0.155
9	H	-0.335
10	H	-0.326
11	H	-0.233
12	H	0.111
13	H	-0.035
14	H	-0.047

	x	y	z	Total
	2.979	0.648	0.535	3.096
CHELPG
AIM
ESP

	x	y	z
x	9.436	-0.009	-0.249
y	-0.009	9.417	-0.169
z	-0.249	-0.169	7.367

<r²>	213.650
(<r²>)^1/2	14.617

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)