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	hartrees
Energy at 0K	-398.833790
Energy at 298.15K	-398.843718
HF Energy	-398.833790
Nuclear repulsion energy	326.575969

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3679	72.43
2	A	3809	3644	87.68
3	A	3660	3501	9.53
4	A	3560	3406	2.50
5	A	3158	3021	15.99
6	A	3087	2953	12.04
7	A	3029	2897	48.99
8	A	1834	1755	298.68
9	A	1674	1601	42.93
10	A	1503	1437	4.92
11	A	1430	1368	19.86
12	A	1406	1345	48.88
13	A	1387	1327	48.96
14	A	1379	1319	12.56
15	A	1316	1259	16.29
16	A	1240	1186	17.42
17	A	1199	1147	20.86
18	A	1177	1126	184.40
19	A	1149	1099	26.12
20	A	1123	1074	125.55
21	A	1036	991	33.50
22	A	997	954	4.18
23	A	860	822	157.88
24	A	817	782	51.45
25	A	748	715	25.26
26	A	630	603	105.22
27	A	582	556	8.47
28	A	528	505	180.20
29	A	502	480	50.60
30	A	445	426	9.36
31	A	298	285	6.40
32	A	287	274	20.18
33	A	262	250	23.41
34	A	206	198	4.05
35	A	151	144	5.04
36	A	33	32	0.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.784	-0.537	0.005
O2	2.058	-0.339	-0.366
O3	0.411	-1.550	0.552
C4	-0.090	0.670	-0.309
C5	-1.510	0.433	0.194
O6	-2.110	-0.694	-0.388
N7	0.428	1.917	0.226
H8	2.563	-1.130	-0.134
H9	-0.127	0.756	-1.399
H10	-1.500	0.366	1.290
H11	-2.105	1.304	-0.081
H12	-1.671	-1.474	-0.034
H13	1.321	2.155	-0.183
H14	0.543	1.871	1.232

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3416	1.2101	1.5228	2.4980	2.9244	2.4897	1.8807	2.1150	2.7720	3.4270	2.6276	2.7522	2.7132
O2	1.3416		2.2410	2.3734	3.6932	4.1828	2.8456	0.9670	2.6533	3.9872	4.4845	3.9118	2.6071	3.1191
O3	1.2101	2.2410		2.4334	2.7845	2.8233	3.4823	2.2977	3.0683	2.8051	3.8573	2.1640	3.8859	3.4903
C4	1.5228	2.3734	2.4334		1.5251	2.4388	1.4519	3.2107	1.0947	2.1536	2.1251	2.6784	2.0526	2.0531
C5	2.4980	3.6932	2.7845	1.5251		1.4030	2.4405	4.3754	2.1341	1.0987	1.0898	1.9279	3.3354	2.7130
O6	2.9244	4.1828	2.8233	2.4388	1.4030		3.6920	4.7002	2.6562	2.0764	2.0212	0.9629	4.4648	4.0298
N7	2.4897	2.8456	3.4823	1.4519	2.4405	3.6920		3.7383	2.0735	2.6929	2.6239	3.9963	1.0117	1.0131
H8	1.8807	0.9670	2.2977	3.2107	4.3754	4.7002	3.7383		3.5206	4.5582	5.2651	4.2491	3.5126	3.8666
H9	2.1150	2.6533	3.0683	1.0947	2.1341	2.6562	2.0735	3.5206		3.0448	2.4394	3.0364	2.3533	2.9354
H10	2.7720	3.9872	2.8051	2.1536	1.0987	2.0764	2.6929	4.5582	3.0448		1.7685	2.2737	3.6513	2.5382
H11	3.4270	4.4845	3.8573	2.1251	1.0898	2.0212	2.6239	5.2651	2.4394	1.7685		2.8124	3.5323	3.0101
H12	2.6276	3.9118	2.1640	2.6784	1.9279	0.9629	3.9963	4.2491	3.0364	2.2737	2.8124		4.7064	4.2064
H13	2.7522	2.6071	3.8859	2.0526	3.3354	4.4648	1.0117	3.5126	2.3533	3.6513	3.5323	4.7064		1.6394
H14	2.7132	3.1191	3.4903	2.0531	2.7130	4.0298	1.0131	3.8666	2.9354	2.5382	3.0101	4.2064	1.6394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.004	C1	C4	C5	110.078
C1	C4	N7	113.614	C1	C4	H9	106.663
O2	C1	O3	122.772	O2	C1	C4	111.749
O3	C1	C4	125.453	C4	C5	O6	112.724
C4	C5	H10	109.250	C4	C5	H11	107.544
C4	N7	H13	111.601	C4	N7	H14	111.557
C5	C4	N7	110.096	C5	C4	H9	107.966
C5	O6	H12	107.697	O6	C5	H10	111.618
O6	C5	H11	107.683	N7	C4	H9	108.202
H10	C5	H11	107.812	H13	N7	H14	108.122

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B1B95/6-31+G**

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	0.477
2	O	-0.455
3	O	-0.503
4	C	-0.240
5	C	-0.095
6	O	-0.505
7	N	-0.567
8	H	0.378
9	H	0.206
10	H	0.143
11	H	0.173
12	H	0.374
13	H	0.313
14	H	0.300

	x	y	z	Total
	3.250	0.519	0.731	3.371
CHELPG
AIM
ESP

	x	y	z
x	8.795	0.073	-0.238
y	0.073	8.886	-0.215
z	-0.238	-0.215	6.769

<r²>	215.142
(<r²>)^1/2	14.668

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B1B95/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)