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	hartrees
Energy at 0K	-396.631047
Energy at 298.15K	-396.641141
HF Energy	-396.631047
Nuclear repulsion energy	324.666642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3615	3427	5.13
2	A	3601	3413	39.32
3	A	3516	3332	40.13
4	A	3514	3330	50.00
5	A	3182	3016	19.51
6	A	3122	2959	5.30
7	A	3015	2858	66.91
8	A	1772	1679	167.25
9	A	1743	1652	26.13
10	A	1582	1499	1.15
11	A	1490	1412	81.24
12	A	1426	1352	8.57
13	A	1410	1337	50.92
14	A	1406	1333	13.71
15	A	1360	1289	11.29
16	A	1272	1206	17.99
17	A	1220	1156	3.79
18	A	1180	1119	24.73
19	A	1153	1093	217.92
20	A	1065	1009	84.39
21	A	1051	997	51.02
22	A	990	938	12.33
23	A	817	774	32.41
24	A	738	699	46.36
25	A	707	670	294.40
26	A	665	630	153.85
27	A	654	620	201.68
28	A	572	542	3.04
29	A	543	515	55.59
30	A	416	395	10.02
31	A	321	304	4.16
32	A	297	281	8.18
33	A	258	244	3.85
34	A	224	213	51.50
35	A	173	164	1.77
36	A	53	50	0.72

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	-0.576	0.004
O2	2.040	-0.443	-0.328
O3	0.262	-1.583	0.523
C4	-0.052	0.691	-0.324
C5	-1.478	0.522	0.194
O6	-2.112	-0.628	-0.375
N7	0.554	1.915	0.216
H8	2.553	-1.255	-0.110
H9	-0.089	0.773	-1.414
H10	-1.436	0.485	1.294
H11	-2.040	1.411	-0.091
H12	-1.673	-1.429	-0.013
H13	1.456	2.129	-0.212
H14	0.647	1.892	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3616	1.2243	1.5232	2.4703	2.8644	2.5058	1.9523	2.1209	2.7329	3.4076	2.5464	2.8098	2.7586
O2	1.3616		2.2774	2.3796	3.6854	4.1569	2.8390	0.9855	2.6817	3.9469	4.4879	3.8548	2.6395	3.1351
O3	1.2243	2.2774		2.4473	2.7510	2.7125	3.5234	2.3995	3.0710	2.7850	3.8265	2.0141	3.9677	3.5679
C4	1.5232	2.3796	2.4473		1.5269	2.4470	1.4679	3.2591	1.0943	2.1396	2.1272	2.6867	2.0858	2.0866
C5	2.4703	3.6854	2.7510	1.5269		1.4305	2.4642	4.4163	2.1404	1.1018	1.0898	1.9708	3.3697	2.7339
O6	2.8644	4.1569	2.7125	2.4470	1.4305		3.7313	4.7151	2.6718	2.1167	2.0593	0.9824	4.5115	4.0679
N7	2.5058	2.8390	3.5234	1.4679	2.4642	3.7313		3.7617	2.0911	2.6778	2.6607	4.0237	1.0203	1.0217
H8	1.9523	0.9855	2.3995	3.2591	4.4163	4.7151	3.7617		3.5773	4.5736	5.3112	4.2310	3.5590	3.9172
H9	2.1209	2.6817	3.0710	1.0943	2.1404	2.6718	2.0911	3.5773		3.0392	2.4424	3.0532	2.3806	2.9667
H10	2.7329	3.9469	2.7850	2.1396	1.1018	2.1167	2.6778	4.5736	3.0392		1.7725	2.3295	3.6517	2.5149
H11	3.4076	4.4879	3.8265	2.1272	1.0898	2.0593	2.6607	5.3112	2.4424	1.7725		2.8640	3.5707	3.0341
H12	2.5464	3.8548	2.0141	2.6867	1.9708	0.9824	4.0237	4.2310	3.0532	2.3295	2.8640		4.7415	4.2382
H13	2.8098	2.6395	3.9677	2.0858	3.3697	4.5115	1.0203	3.5590	2.3806	3.6517	3.5707	4.7415		1.6726
H14	2.7586	3.1351	3.5679	2.0866	2.7339	4.0679	1.0217	3.9172	2.9667	2.5149	3.0341	4.2382	1.6726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	111.558	C1	C4	C5	108.173
C1	C4	N7	113.792	C1	C4	H9	107.106
O2	C1	O3	123.369	O2	C1	C4	111.029
O3	C1	C4	125.585	C4	C5	O6	111.624
C4	C5	H10	107.868	C4	C5	H11	107.595
C4	N7	H13	112.684	C4	N7	H14	112.648
C5	C4	N7	110.719	C5	C4	H9	108.349
C5	O6	H12	108.084	O6	C5	H10	112.772
O6	C5	H11	108.838	N7	C4	H9	108.518
H10	C5	H11	107.954	H13	N7	H14	109.986

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: wB97X-D/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	0.683
2	O	-0.582
3	O	-0.514
4	C	-0.240
5	C	-0.123
6	O	-0.598
7	N	-0.693
8	H	0.391
9	H	0.287
10	H	0.179
11	H	0.250
12	H	0.366
13	H	0.304
14	H	0.291

	x	y	z	Total
	4.137	0.167	0.755	4.209
CHELPG
AIM
ESP

	x	y	z
x	6.924	0.284	0.119
y	0.284	6.581	0.027
z	0.119	0.027	4.643

<r²>	215.994
(<r²>)^1/2	14.697

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)