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	hartrees
Energy at 0K	-396.739781
Energy at 298.15K	-396.749812
HF Energy	-396.739781
Nuclear repulsion energy	323.355318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3509	3386	0.83
2	A	3467	3345	18.53
3	A	3416	3296	0.33
4	A	3374	3256	78.83
5	A	3140	3030	24.39
6	A	3074	2966	7.67
7	A	2967	2863	72.87
8	A	1732	1672	79.14
9	A	1721	1661	90.11
10	A	1575	1519	0.51
11	A	1480	1428	92.70
12	A	1409	1360	3.51
13	A	1397	1348	9.06
14	A	1377	1329	37.03
15	A	1347	1300	9.67
16	A	1257	1213	15.97
17	A	1200	1157	6.14
18	A	1153	1113	21.59
19	A	1116	1077	203.72
20	A	1040	1004	106.08
21	A	1031	994	24.33
22	A	963	929	9.40
23	A	800	772	37.68
24	A	737	712	232.21
25	A	720	694	77.53
26	A	670	647	138.45
27	A	650	627	166.07
28	A	557	538	3.78
29	A	531	512	56.99
30	A	406	392	8.90
31	A	314	303	3.58
32	A	294	283	9.41
33	A	250	241	4.92
34	A	224	216	48.63
35	A	170	164	1.04
36	A	53	51	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	-0.580	0.005
O2	2.044	-0.448	-0.335
O3	0.259	-1.585	0.532
C4	-0.051	0.695	-0.322
C5	-1.484	0.525	0.193
O6	-2.118	-0.628	-0.381
N7	0.560	1.922	0.217
H8	2.554	-1.269	-0.113
H9	-0.085	0.776	-1.414
H10	-1.443	0.487	1.295
H11	-2.046	1.415	-0.090
H12	-1.670	-1.430	-0.016
H13	1.469	2.122	-0.208
H14	0.658	1.894	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3673	1.2279	1.5283	2.4781	2.8711	2.5162	1.9563	2.1240	2.7400	3.4175	2.5437	2.8096	2.7636
O2	1.3673		2.2879	2.3866	3.6976	4.1662	2.8503	0.9916	2.6825	3.9613	4.5017	3.8557	2.6361	3.1424
O3	1.2279	2.2879		2.4543	2.7576	2.7202	3.5344	2.4048	3.0792	2.7880	3.8349	2.0120	3.9691	3.5719
C4	1.5283	2.3866	2.4543		1.5318	2.4542	1.4733	3.2687	1.0954	2.1432	2.1341	2.6886	2.0884	2.0902
C5	2.4781	3.6976	2.7576	1.5318		1.4351	2.4760	4.4286	2.1448	1.1031	1.0910	1.9743	3.3811	2.7478
O6	2.8711	4.1662	2.7202	2.4542	1.4351		3.7456	4.7230	2.6774	2.1229	2.0650	0.9879	4.5229	4.0840
N7	2.5162	2.8503	3.5344	1.4733	2.4760	3.7456		3.7772	2.0947	2.6893	2.6729	4.0329	1.0232	1.0247
H8	1.9563	0.9916	2.4048	3.2687	4.4286	4.7230	3.7772		3.5830	4.5869	5.3261	4.2286	3.5610	3.9265
H9	2.1240	2.6825	3.0792	1.0954	2.1448	2.6774	2.0947	3.5830		3.0433	2.4506	3.0549	2.3836	2.9705
H10	2.7400	3.9613	2.7880	2.1432	1.1031	2.1229	2.6893	4.5869	3.0433		1.7732	2.3333	3.6619	2.5289
H11	3.4175	4.5017	3.8349	2.1341	1.0910	2.0650	2.6729	5.3261	2.4506	1.7732		2.8707	3.5878	3.0501
H12	2.5437	3.8557	2.0120	2.6886	1.9743	0.9879	4.0329	4.2286	3.0549	2.3333	2.8707		4.7442	4.2468
H13	2.8096	2.6361	3.9691	2.0884	3.3811	4.5229	1.0232	3.5610	2.3836	3.6619	3.5878	4.7442		1.6720
H14	2.7636	3.1424	3.5719	2.0902	2.7478	4.0840	1.0247	3.9265	2.9705	2.5289	3.0501	4.2468	1.6720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.067	C1	C4	C5	108.155
C1	C4	N7	113.908	C1	C4	H9	106.946
O2	C1	O3	123.578	O2	C1	C4	110.895
O3	C1	C4	125.506	C4	C5	O6	111.582
C4	C5	H10	107.743	C4	C5	H11	107.726
C4	N7	H13	112.301	C4	N7	H14	112.356
C5	C4	N7	110.945	C5	C4	H9	108.305
C5	O6	H12	107.703	O6	C5	H10	112.866
O6	C5	H11	108.900	N7	C4	H9	108.376
H10	C5	H11	107.834	H13	N7	H14	109.462

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/3-21G

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	0.655
2	O	-0.551
3	O	-0.494
4	C	-0.211
5	C	-0.099
6	O	-0.570
7	N	-0.646
8	H	0.369
9	H	0.262
10	H	0.161
11	H	0.227
12	H	0.345
13	H	0.282
14	H	0.270

	x	y	z	Total
	4.024	0.024	0.756	4.094
CHELPG
AIM
ESP

	x	y	z
x	7.351	0.221	0.137
y	0.221	6.829	0.048
z	0.137	0.048	4.721

<r²>	217.506
(<r²>)^1/2	14.748

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)