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	hartrees
Energy at 0K	-398.518946
Energy at 298.15K	-398.528836
HF Energy	-398.518946
Nuclear repulsion energy	323.813834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3569	29.08
2	A	3583	3534	116.18
3	A	3500	3452	1.04
4	A	3412	3365	0.20
5	A	3046	3004	22.73
6	A	2976	2935	11.89
7	A	2876	2837	75.38
8	A	1743	1719	200.62
9	A	1624	1602	29.93
10	A	1473	1453	1.19
11	A	1422	1402	64.39
12	A	1350	1332	12.52
13	A	1344	1326	13.00
14	A	1328	1310	52.93
15	A	1275	1257	11.07
16	A	1199	1182	5.26
17	A	1170	1154	9.48
18	A	1147	1131	129.68
19	A	1121	1105	91.42
20	A	1078	1063	109.63
21	A	1000	986	35.68
22	A	961	948	3.41
23	A	862	850	175.60
24	A	783	772	29.92
25	A	720	710	43.51
26	A	646	638	67.06
27	A	588	580	174.14
28	A	549	541	5.97
29	A	523	516	44.21
30	A	405	399	8.54
31	A	308	303	3.07
32	A	293	289	8.30
33	A	241	238	15.14
34	A	222	219	25.68
35	A	162	160	1.20
36	A	36	36	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.781	-0.550	-0.000
O2	2.072	-0.346	-0.362
O3	0.394	-1.574	0.547
C4	-0.087	0.682	-0.311
C5	-1.522	0.447	0.191
O6	-2.120	-0.694	-0.387
N7	0.445	1.934	0.229
H8	2.563	-1.155	-0.119
H9	-0.127	0.772	-1.411
H10	-1.503	0.393	1.300
H11	-2.124	1.325	-0.087
H12	-1.642	-1.455	-0.012
H13	1.355	2.152	-0.180
H14	0.570	1.865	1.242

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3557	1.2237	1.5384	2.5170	2.9307	2.5169	1.8860	2.1359	2.7926	3.4583	2.5868	2.7674	2.7232
O2	1.3557		2.2686	2.3913	3.7217	4.2065	2.8625	0.9776	2.6799	4.0113	4.5242	3.8915	2.6047	3.1164
O3	1.2237	2.2686		2.4606	2.8075	2.8230	3.5225	2.3071	3.0998	2.8350	3.8918	2.1151	3.9151	3.5122
C4	1.5384	2.3913	2.4606		1.5387	2.4564	1.4640	3.2304	1.1048	2.1647	2.1474	2.6597	2.0632	2.0597
C5	2.5170	3.7217	2.8075	1.5387		1.4122	2.4666	4.3994	2.1502	1.1104	1.1005	1.9167	3.3649	2.7374
O6	2.9307	4.2065	2.8230	2.4564	1.4122		3.7242	4.7138	2.6788	2.1000	2.0417	0.9737	4.4966	4.0549
N7	2.5169	2.8625	3.5225	1.4640	2.4666	3.7242		3.7620	2.0900	2.7054	2.6588	3.9878	1.0210	1.0225
H8	1.8860	0.9776	2.3071	3.2304	4.3994	4.7138	3.7620		3.5522	4.5772	5.3029	4.2172	3.5213	3.8658
H9	2.1359	2.6799	3.0998	1.1048	2.1502	2.6788	2.0900	3.5522		3.0649	2.4592	3.0357	2.3692	2.9526
H10	2.7926	4.0113	2.8350	2.1647	1.1104	2.1000	2.7054	4.5772	3.0649		1.7832	2.2714	3.6679	2.5437
H11	3.4583	4.5242	3.8918	2.1474	1.1005	2.0417	2.6588	5.3029	2.4592	1.7832		2.8230	3.5764	3.0521
H12	2.5868	3.8915	2.1151	2.6597	1.9167	0.9737	3.9878	4.2172	3.0357	2.2714	2.8230		4.6924	4.1821
H13	2.7674	2.6047	3.9151	2.0632	3.3649	4.4966	1.0210	3.5213	2.3692	3.6679	3.5764	4.6924		1.6488
H14	2.7232	3.1164	3.5122	2.0597	2.7374	4.0549	1.0225	3.8658	2.9526	2.5437	3.0521	4.1821	1.6488

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.735	C1	C4	C5	109.766
C1	C4	N7	113.897	C1	C4	H9	106.666
O2	C1	O3	123.088	O2	C1	C4	111.281
O3	C1	C4	125.579	C4	C5	O6	112.626
C4	C5	H10	108.516	C4	C5	H11	107.759
C4	N7	H13	110.990	C4	N7	H14	110.599
C5	C4	N7	110.439	C5	C4	H9	107.727
C5	O6	H12	105.420	O6	C5	H10	112.154
O6	C5	H11	108.051	N7	C4	H9	108.084
H10	C5	H11	107.520	H13	N7	H14	107.577

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBE/6-31G**

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	0.533
2	O	-0.449
3	O	-0.449
4	C	-0.109
5	C	0.021
6	O	-0.515
7	N	-0.568
8	H	0.322
9	H	0.169
10	H	0.088
11	H	0.138
12	H	0.315
13	H	0.257
14	H	0.246

	x	y	z	Total
	3.592	0.246	0.684	3.665
CHELPG
AIM
ESP

	x	y	z
x	8.460	0.153	0.106
y	0.153	7.916	0.032
z	0.106	0.032	5.646

<r²>	217.900
(<r²>)^1/2	14.761

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)