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	hartrees
Energy at 0K	-398.829886
Energy at 298.15K	-398.839681
HF Energy	-398.829886
Nuclear repulsion energy	321.563693

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3512	3484	8.37
2	A	3507	3479	92.38
3	A	3432	3404	0.09
4	A	3347	3319	0.88
5	A	3043	3018	27.02
6	A	2964	2940	15.84
7	A	2877	2854	75.09
8	A	1718	1704	203.52
9	A	1658	1644	23.95
10	A	1496	1484	0.86
11	A	1428	1417	72.01
12	A	1363	1352	0.73
13	A	1361	1350	10.07
14	A	1319	1308	28.57
15	A	1294	1283	10.30
16	A	1211	1201	8.05
17	A	1165	1156	3.75
18	A	1134	1125	149.59
19	A	1099	1090	107.93
20	A	1042	1034	105.32
21	A	1001	992	25.28
22	A	951	944	9.27
23	A	872	865	173.01
24	A	777	771	23.02
25	A	706	700	38.95
26	A	640	634	70.36
27	A	580	575	187.51
28	A	541	537	5.35
29	A	509	505	33.20
30	A	405	402	7.95
31	A	304	302	3.92
32	A	291	288	9.58
33	A	245	243	26.76
34	A	223	221	11.96
35	A	160	159	1.79
36	A	20	20	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.798	-0.547	0.004
O2	2.090	-0.332	-0.372
O3	0.431	-1.577	0.556
C4	-0.094	0.680	-0.309
C5	-1.540	0.435	0.193
O6	-2.143	-0.711	-0.391
N7	0.427	1.949	0.230
H8	2.601	-1.137	-0.134
H9	-0.133	0.771	-1.408
H10	-1.529	0.379	1.301
H11	-2.146	1.308	-0.088
H12	-1.674	-1.483	-0.018
H13	1.335	2.182	-0.179
H14	0.553	1.892	1.245

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3626	1.2257	1.5489	2.5426	2.9716	2.5339	1.9017	2.1443	2.8203	3.4813	2.6431	2.7870	2.7475
O2	1.3626		2.2729	2.4085	3.7528	4.2497	2.8873	0.9819	2.6894	4.0500	4.5519	3.9516	2.6324	3.1506
O3	1.2257	2.2729		2.4737	2.8396	2.8754	3.5419	2.3197	3.1135	2.8670	3.9221	2.1830	3.9358	3.5390
C4	1.5489	2.4085	2.4737		1.5493	2.4776	1.4743	3.2549	1.1041	2.1772	2.1573	2.6940	2.0772	2.0742
C5	2.5426	3.7528	2.8396	1.5493		1.4206	2.4824	4.4408	2.1578	1.1102	1.0998	1.9342	3.3842	2.7585
O6	2.9716	4.2497	2.8754	2.4776	1.4206		3.7507	4.7694	2.6971	2.1044	2.0424	0.9772	4.5286	4.0889
N7	2.5339	2.8873	3.5419	1.4743	2.4824	3.7507		3.7925	2.0941	2.7273	2.6706	4.0318	1.0228	1.0245
H8	1.9017	0.9819	2.3197	3.2549	4.4408	4.7694	3.7925		3.5688	4.6270	5.3399	4.2900	3.5521	3.9074
H9	2.1443	2.6894	3.1135	1.1041	2.1578	2.6971	2.0941	3.5688		3.0733	2.4670	3.0646	2.3777	2.9609
H10	2.8203	4.0500	2.8670	2.1772	1.1102	2.1044	2.7273	4.6270	3.0733		1.7821	2.2863	3.6937	2.5740
H11	3.4813	4.5519	3.9221	2.1573	1.0998	2.0424	2.6706	5.3399	2.4670	1.7821		2.8322	3.5901	3.0664
H12	2.6431	3.9516	2.1830	2.6940	1.9342	0.9772	4.0318	4.2900	3.0646	2.2863	2.8322		4.7443	4.2358
H13	2.7870	2.6324	3.9358	2.0772	3.3842	4.5286	1.0228	3.5521	2.3777	3.6937	3.5901	4.7443		1.6507
H14	2.7475	3.1506	3.5390	2.0742	2.7585	4.0889	1.0245	3.9074	2.9609	2.5740	3.0664	4.2358	1.6507

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.302	C1	C4	C5	110.302
C1	C4	N7	113.869	C1	C4	H9	106.650
O2	C1	O3	122.753	O2	C1	C4	111.471
O3	C1	C4	125.738	C4	C5	O6	112.998
C4	C5	H10	108.777	C4	C5	H11	107.835
C4	N7	H13	111.294	C4	N7	H14	110.929
C5	C4	N7	110.345	C5	C4	H9	107.635
C5	O6	H12	106.067	O6	C5	H10	111.930
O6	C5	H11	107.585	N7	C4	H9	107.757
H10	C5	H11	107.485	H13	N7	H14	107.463

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: BLYP/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	0.530
2	O	-0.525
3	O	-0.446
4	C	-0.071
5	C	-0.013
6	O	-0.590
7	N	-0.657
8	H	0.390
9	H	0.167
10	H	0.100
11	H	0.147
12	H	0.388
13	H	0.297
14	H	0.283

	x	y	z	Total
	3.494	0.221	0.688	3.568
CHELPG
AIM
ESP

	x	y	z
x	8.427	0.157	0.017
y	0.157	7.938	-0.041
z	0.017	-0.041	5.599

<r²>	221.142
(<r²>)^1/2	14.871

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)