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	hartrees
Energy at 0K	-398.594840
Energy at 298.15K	-398.604825
HF Energy	-398.594840
Nuclear repulsion energy	326.250704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3658	66.02
2	A	3789	3643	93.51
3	A	3625	3485	7.72
4	A	3530	3395	2.30
5	A	3141	3020	16.41
6	A	3074	2956	12.98
7	A	3011	2896	48.19
8	A	1813	1744	281.98
9	A	1646	1582	34.36
10	A	1478	1421	5.87
11	A	1430	1375	32.94
12	A	1400	1346	53.65
13	A	1384	1331	31.94
14	A	1367	1314	5.37
15	A	1310	1259	6.06
16	A	1239	1192	19.78
17	A	1194	1148	20.25
18	A	1177	1132	192.74
19	A	1148	1103	15.55
20	A	1121	1078	114.22
21	A	1037	997	34.54
22	A	996	958	3.01
23	A	861	828	130.79
24	A	817	785	44.43
25	A	749	720	20.39
26	A	626	602	88.74
27	A	585	563	10.55
28	A	540	519	180.01
29	A	515	495	8.07
30	A	448	431	8.43
31	A	296	285	5.49
32	A	285	274	10.11
33	A	261	251	27.51
34	A	209	201	3.97
35	A	154	148	4.27
36	A	31	30	1.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.530	0.014
O2	2.060	-0.333	-0.380
O3	0.426	-1.543	0.567
C4	-0.094	0.671	-0.307
C5	-1.517	0.424	0.188
O6	-2.102	-0.714	-0.393
N7	0.409	1.927	0.229
H8	2.561	-1.127	-0.149
H9	-0.125	0.753	-1.404
H10	-1.510	0.361	1.291
H11	-2.124	1.292	-0.095
H12	-1.640	-1.482	-0.040
H13	1.308	2.168	-0.172
H14	0.524	1.878	1.237

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3438	1.2104	1.5252	2.5022	2.9262	2.4953	1.8764	2.1201	2.7770	3.4387	2.6101	2.7539	2.7134
O2	1.3438		2.2427	2.3769	3.6993	4.1789	2.8640	0.9672	2.6460	4.0015	4.4974	3.8883	2.6200	3.1402
O3	1.2104	2.2427		2.4366	2.7907	2.8282	3.4865	2.2905	3.0760	2.8101	3.8706	2.1537	3.8861	3.4873
C4	1.5252	2.3769	2.4366		1.5267	2.4412	1.4545	3.2105	1.1007	2.1572	2.1340	2.6643	2.0554	2.0542
C5	2.5022	3.6993	2.7907	1.5267		1.4051	2.4426	4.3761	2.1397	1.1046	1.0967	1.9240	3.3394	2.7159
O6	2.9262	4.1789	2.8282	2.4412	1.4051		3.6962	4.6879	2.6615	2.0828	2.0283	0.9635	4.4704	4.0330
N7	2.4953	2.8640	3.4865	1.4545	2.4426	3.6962		3.7554	2.0803	2.6945	2.6310	3.9861	1.0141	1.0160
H8	1.8764	0.9672	2.2905	3.2105	4.3761	4.6879	3.7554		3.5110	4.5674	5.2736	4.2172	3.5258	3.8862
H9	2.1201	2.6460	3.0760	1.1007	2.1397	2.6615	2.0803	3.5110		3.0548	2.4496	3.0250	2.3608	2.9427
H10	2.7770	4.0015	2.8101	2.1572	1.1046	2.0828	2.6945	4.5674	3.0548		1.7789	2.2771	3.6536	2.5374
H11	3.4387	4.4974	3.8706	2.1340	1.0967	2.0283	2.6310	5.2736	2.4496	1.7789		2.8172	3.5432	3.0211
H12	2.6101	3.8883	2.1537	2.6643	1.9240	0.9635	3.9861	4.2172	3.0250	2.2771	2.8172		4.6940	4.1953
H13	2.7539	2.6200	3.8861	2.0554	3.3394	4.4704	1.0141	3.5258	2.3608	3.6536	3.5432	4.6940		1.6392
H14	2.7134	3.1402	3.4873	2.0542	2.7159	4.0330	1.0160	3.8862	2.9427	2.5374	3.0211	4.1953	1.6392

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.459	C1	C4	C5	110.147
C1	C4	N7	113.719	C1	C4	H9	106.563
O2	C1	O3	122.732	O2	C1	C4	111.733
O3	C1	C4	125.530	C4	C5	O6	112.680
C4	C5	H10	109.083	C4	C5	H11	107.745
C4	N7	H13	111.487	C4	N7	H14	111.270
C5	C4	N7	110.017	C5	C4	H9	107.955
C5	O6	H12	107.162	O6	C5	H10	111.617
O6	C5	H11	107.698	N7	C4	H9	108.211
H10	C5	H11	107.821	H13	N7	H14	107.689

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBE1PBE/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	0.902
2	O	-0.526
3	O	-0.600
4	C	0.082
5	C	1.213
6	O	-0.513
7	N	-0.181
8	H	0.175
9	H	-0.229
10	H	-0.242
11	H	-0.178
12	H	0.123
13	H	-0.005
14	H	-0.020

	x	y	z	Total
	3.097	0.675	0.547	3.217
CHELPG
AIM
ESP

	x	y	z
x	9.551	0.017	-0.210
y	0.017	9.485	-0.147
z	-0.210	-0.147	7.341

<r²>	215.080
(<r²>)^1/2	14.666

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBE1PBE/aug-cc-pVDZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)