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	hartrees
Energy at 0K	-398.687872
Energy at 298.15K	-398.697615
HF Energy	-398.687872
Nuclear repulsion energy	324.261511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3654	3610	49.64
2	A	3623	3579	52.72
3	A	3498	3456	3.59
4	A	3411	3369	1.29
5	A	3036	3000	17.05
6	A	2984	2948	12.61
7	A	2912	2877	47.98
8	A	1726	1705	249.05
9	A	1603	1583	29.11
10	A	1441	1423	4.53
11	A	1381	1364	40.89
12	A	1347	1331	1.38
13	A	1337	1321	29.51
14	A	1329	1313	18.50
15	A	1266	1250	7.07
16	A	1203	1188	14.67
17	A	1146	1132	1.44
18	A	1107	1094	156.58
19	A	1087	1074	88.11
20	A	1053	1040	105.03
21	A	992	980	31.86
22	A	959	948	2.16
23	A	830	820	146.10
24	A	787	778	30.98
25	A	721	712	19.44
26	A	610	603	79.05
27	A	574	567	11.46
28	A	518	512	169.07
29	A	490	484	10.41
30	A	439	433	10.37
31	A	275	272	3.35
32	A	271	268	28.61
33	A	260	257	7.64
34	A	197	195	2.41
35	A	146	144	4.08
36	A	37	37	1.48

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.536	0.010
O2	2.075	-0.328	-0.387
O3	0.440	-1.552	0.575
C4	-0.096	0.673	-0.306
C5	-1.527	0.421	0.189
O6	-2.124	-0.718	-0.396
N7	0.407	1.937	0.232
H8	2.588	-1.122	-0.150
H9	-0.133	0.759	-1.404
H10	-1.517	0.358	1.294
H11	-2.133	1.293	-0.088
H12	-1.662	-1.493	-0.040
H13	1.307	2.186	-0.172
H14	0.523	1.888	1.244

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3530	1.2160	1.5360	2.5206	2.9558	2.5136	1.8903	2.1311	2.7938	3.4558	2.6405	2.7748	2.7331
O2	1.3530		2.2566	2.3914	3.7237	4.2166	2.8809	0.9746	2.6624	4.0244	4.5188	3.9295	2.6377	3.1590
O3	1.2160	2.2566		2.4519	2.8127	2.8661	3.5060	2.3068	3.0953	2.8277	3.8925	2.1916	3.9089	3.5048
C4	1.5360	2.3914	2.4519		1.5356	2.4609	1.4631	3.2323	1.1017	2.1630	2.1405	2.6863	2.0675	2.0641
C5	2.5206	3.7237	2.8127	1.5356		1.4128	2.4576	4.4080	2.1437	1.1062	1.0971	1.9324	3.3582	2.7323
O6	2.9558	4.2166	2.8661	2.4609	1.4128		3.7212	4.7356	2.6755	2.0933	2.0343	0.9700	4.5003	4.0600
N7	2.5136	2.8809	3.5060	1.4631	2.4576	3.7212		3.7770	2.0873	2.7057	2.6391	4.0151	1.0180	1.0197
H8	1.8903	0.9746	2.3068	3.2323	4.4080	4.7356	3.7770		3.5373	4.5963	5.3029	4.2678	3.5475	3.9073
H9	2.1311	2.6624	3.0953	1.1017	2.1437	2.6755	2.0873	3.5373		3.0581	2.4529	3.0443	2.3722	2.9521
H10	2.7938	4.0244	2.8277	2.1630	1.1062	2.0933	2.7057	4.5963	3.0581		1.7779	2.2862	3.6695	2.5500
H11	3.4558	4.5188	3.8925	2.1405	1.0971	2.0343	2.6391	5.3029	2.4529	1.7779		2.8257	3.5547	3.0296
H12	2.6405	3.9295	2.1916	2.6863	1.9324	0.9700	4.0151	4.2678	3.0443	2.2862	2.8257		4.7296	4.2252
H13	2.7748	2.6377	3.9089	2.0675	3.3582	4.5003	1.0180	3.5475	2.3722	3.6695	3.5547	4.7296		1.6461
H14	2.7331	3.1590	3.5048	2.0641	2.7323	4.0600	1.0197	3.9073	2.9521	2.5500	3.0296	4.2252	1.6461

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.501	C1	C4	C5	110.296
C1	C4	N7	113.863	C1	C4	H9	106.630
O2	C1	O3	122.808	O2	C1	C4	111.585
O3	C1	C4	125.585	C4	C5	O6	113.095
C4	C5	H10	108.837	C4	C5	H11	107.626
C4	N7	H13	111.624	C4	N7	H14	111.223
C5	C4	N7	110.059	C5	C4	H9	107.615
C5	O6	H12	106.910	O6	C5	H10	111.832
O6	C5	H11	107.622	N7	C4	H9	108.114
H10	C5	H11	107.594	H13	N7	H14	107.769

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBE/Def2TZVPP

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	0.168
2	O	-0.235
3	O	-0.302
4	C	0.118
5	C	-0.021
6	O	-0.327
7	N	-0.336
8	H	0.210
9	H	0.086
10	H	0.062
11	H	0.092
12	H	0.200
13	H	0.150
14	H	0.136

	x	y	z	Total
	2.865	0.696	0.511	2.992
CHELPG
AIM
ESP

	x	y	z
x	9.551	-0.101	-0.315
y	-0.101	9.398	-0.186
z	-0.315	-0.186	7.287

<r²>	216.221
(<r²>)^1/2	14.704

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)