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	hartrees
Energy at 0K	-398.713044
Energy at 298.15K
HF Energy	-398.713044
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3600	3530	51.69
2	A	3588	3518	54.97
3	A	3493	3425	0.37
4	A	3396	3329	0.64
5	A	3073	3013	29.61
6	A	3000	2941	17.74
7	A	2910	2853	76.82
8	A	1754	1720	222.83
9	A	1676	1643	27.90
10	A	1502	1473	1.56
11	A	1438	1410	67.92
12	A	1381	1354	2.45
13	A	1377	1350	9.02
14	A	1345	1319	35.12
15	A	1306	1280	11.14
16	A	1228	1204	8.63
17	A	1179	1156	5.14
18	A	1148	1125	160.88
19	A	1116	1094	101.18
20	A	1069	1048	109.47
21	A	1011	991	30.36
22	A	976	957	3.91
23	A	889	872	181.85
24	A	793	778	20.06
25	A	718	704	33.39
26	A	640	627	82.12
27	A	585	573	192.06
28	A	556	546	8.00
29	A	511	501	31.63
30	A	423	414	8.46
31	A	300	294	5.80
32	A	294	288	10.65
33	A	256	251	31.66
34	A	224	220	6.04
35	A	163	160	2.16
36	A	23i	22i	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.779	-0.563	-0.020
O2	2.107	-0.312	-0.198
O3	0.375	-1.659	0.350
C4	-0.089	0.669	-0.323
C5	-1.511	0.472	0.246
O6	-2.175	-0.652	-0.300
N7	0.464	1.944	0.144
H8	2.565	-1.155	0.006
H9	-0.178	0.719	-1.421
H10	-1.448	0.422	1.352
H11	-2.099	1.361	-0.014
H12	-1.631	-1.419	-0.032
H13	1.380	2.096	-0.282
H14	0.635	1.885	1.152

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3633	1.2246	1.5371	2.5275	2.9689	2.5319	1.8822	2.1269	2.7942	3.4621	2.5570	2.7390	2.7179
O2	1.3633		2.2608	2.4084	3.7291	4.2971	2.8118	0.9806	2.7895	3.9465	4.5307	3.9015	2.5174	2.9693
O3	1.2246	2.2608		2.4669	2.8481	2.8180	3.6095	2.2734	3.0160	2.9419	3.9211	2.0558	3.9380	3.6429
C4	1.5371	2.4084	2.4669		1.5448	2.4698	1.4665	3.2372	1.1025	2.1712	2.1486	2.6118	2.0484	2.0444
C5	2.5275	3.7291	2.8481	1.5448		1.4157	2.4657	4.3962	2.1491	1.1093	1.0968	1.9156	3.3579	2.7248
O6	2.9689	4.2971	2.8180	2.4698	1.4157		3.7292	4.7771	2.6700	2.1008	2.0353	0.9781	4.4939	4.0555
N7	2.5319	2.8118	3.6095	1.4665	2.4657	3.7292		3.7466	2.0886	2.7261	2.6338	3.9661	1.0215	1.0233
H8	1.8822	0.9806	2.2734	3.2372	4.3962	4.7771	3.7466		3.6157	4.5168	5.3000	4.2044	3.4727	3.7793
H9	2.1269	2.7895	3.0160	1.1025	2.1491	2.6700	2.0886	3.6157		3.0646	2.4666	2.9348	2.3702	2.9392
H10	2.7942	3.9465	2.9419	2.1712	1.1093	2.1008	2.7261	4.5168	3.0646		1.7816	2.3104	3.6702	2.5535
H11	3.4621	4.5307	3.9211	2.1486	1.0968	2.0353	2.6338	5.3000	2.4666	1.7816		2.8196	3.5659	3.0183
H12	2.5570	3.9015	2.0558	2.6118	1.9156	0.9781	3.9661	4.2044	2.9348	2.3104	2.8196		4.6349	4.1778
H13	2.7390	2.5174	3.9380	2.0484	3.3579	4.4939	1.0215	3.4727	2.3702	3.6702	3.5659	4.6349		1.6297
H14	2.7179	2.9693	3.6429	2.0444	2.7248	4.0555	1.0233	3.7793	2.9392	2.5535	3.0183	4.1778	1.6297

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.992	C1	C4	C5	110.197
C1	C4	N7	113.717	C1	C4	H9	106.822
O2	C1	O3	122.834	O2	C1	C4	111.289
O3	C1	C4	125.806	C4	C5	O6	112.782
C4	C5	H10	108.677	C4	C5	H11	107.795
C4	N7	H13	110.878	C4	N7	H14	110.360
C5	C4	N7	110.201	C5	C4	H9	107.728
C5	O6	H12	105.667	O6	C5	H10	112.050
O6	C5	H11	107.659	N7	C4	H9	107.925
H10	C5	H11	107.663	H13	N7	H14	107.415

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B97D3/6-31G*

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	0.557
2	O	-0.549
3	O	-0.464
4	C	-0.110
5	C	-0.038
6	O	-0.613
7	N	-0.692
8	H	0.407
9	H	0.190
10	H	0.119
11	H	0.169
12	H	0.407
13	H	0.317
14	H	0.300

	x	y	z	Total
	3.439	0.254	0.680	3.515
CHELPG
AIM
ESP

	x	y	z
x	8.147	0.151	-0.091
y	0.151	7.839	-0.111
z	-0.091	-0.111	5.633

<r²>	218.151
(<r²>)^1/2	14.770

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)