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	hartrees
Energy at 0K	-396.751349
Energy at 298.15K	-396.761310
HF Energy	-396.751349
Nuclear repulsion energy	322.952358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3486	3378	0.34
2	A	3454	3346	18.44
3	A	3393	3287	0.37
4	A	3322	3218	81.87
5	A	3140	3042	27.69
6	A	3078	2982	6.73
7	A	2963	2870	77.17
8	A	1730	1676	36.38
9	A	1694	1641	117.17
10	A	1571	1522	0.43
11	A	1478	1432	98.73
12	A	1399	1355	4.20
13	A	1386	1343	9.52
14	A	1365	1323	34.43
15	A	1335	1293	11.41
16	A	1245	1206	15.76
17	A	1187	1150	6.45
18	A	1147	1111	11.99
19	A	1101	1067	200.55
20	A	1029	997	105.51
21	A	1018	986	27.36
22	A	954	924	8.55
23	A	791	766	55.74
24	A	753	730	214.47
25	A	713	691	81.15
26	A	677	656	128.01
27	A	648	628	152.63
28	A	548	531	5.70
29	A	522	506	57.89
30	A	397	384	9.50
31	A	303	293	3.30
32	A	281	272	7.74
33	A	249	242	4.36
34	A	222	215	50.85
35	A	167	162	0.89
36	A	53	51	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.724	-0.582	0.005
O2	2.044	-0.451	-0.341
O3	0.253	-1.587	0.540
C4	-0.049	0.696	-0.323
C5	-1.481	0.527	0.197
O6	-2.118	-0.623	-0.388
N7	0.564	1.924	0.220
H8	2.550	-1.276	-0.115
H9	-0.084	0.782	-1.415
H10	-1.439	0.481	1.299
H11	-2.043	1.419	-0.083
H12	-1.668	-1.426	-0.023
H13	1.476	2.119	-0.206
H14	0.667	1.883	1.240

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3715	1.2327	1.5288	2.4751	2.8692	2.5202	1.9578	2.1280	2.7354	3.4162	2.5368	2.8114	2.7579
O2	1.3715		2.2974	2.3873	3.6977	4.1664	2.8545	0.9935	2.6842	3.9614	4.5030	3.8518	2.6354	3.1380
O3	1.2327	2.2974		2.4593	2.7554	2.7225	3.5396	2.4097	3.0902	2.7777	3.8341	2.0083	3.9734	3.5644
C4	1.5288	2.3873	2.4593		1.5323	2.4545	1.4758	3.2693	1.0965	2.1463	2.1350	2.6859	2.0893	2.0894
C5	2.4751	3.6977	2.7554	1.5323		1.4386	2.4766	4.4270	2.1479	1.1043	1.0916	1.9739	3.3825	2.7465
O6	2.8692	4.1664	2.7225	2.4545	1.4386		3.7482	4.7219	2.6769	2.1277	2.0664	0.9901	4.5244	4.0852
N7	2.5202	2.8545	3.5396	1.4758	2.4766	3.7482		3.7813	2.0970	2.6937	2.6728	4.0328	1.0254	1.0268
H8	1.9578	0.9935	2.4097	3.2693	4.4270	4.7219	3.7813		3.5867	4.5828	5.3263	4.2225	3.5616	3.9196
H9	2.1280	2.6842	3.0902	1.0965	2.1479	2.6769	2.0970	3.5867		3.0483	2.4536	3.0532	2.3844	2.9714
H10	2.7354	3.9614	2.7777	2.1463	1.1043	2.1277	2.6937	4.5828	3.0483		1.7764	2.3321	3.6663	2.5303
H11	3.4162	4.5030	3.8341	2.1350	1.0916	2.0664	2.6728	5.3263	2.4536	1.7764		2.8706	3.5907	3.0518
H12	2.5368	3.8518	2.0083	2.6859	1.9739	0.9901	4.0328	4.2225	3.0532	2.3321	2.8706		4.7420	4.2426
H13	2.8114	2.6354	3.9734	2.0893	3.3825	4.5244	1.0254	3.5616	2.3844	3.6663	3.5907	4.7420		1.6737
H14	2.7579	3.1380	3.5644	2.0894	2.7465	4.0852	1.0268	3.9196	2.9714	2.5303	3.0518	4.2426	1.6737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	110.733	C1	C4	C5	107.911
C1	C4	N7	114.011	C1	C4	H9	107.155
O2	C1	O3	123.734	O2	C1	C4	110.681
O3	C1	C4	125.555	C4	C5	O6	111.377
C4	C5	H10	107.886	C4	C5	H11	107.730
C4	N7	H13	112.036	C4	N7	H14	111.953
C5	C4	N7	110.820	C5	C4	H9	108.445
C5	O6	H12	107.285	O6	C5	H10	112.940
O6	C5	H11	108.737	N7	C4	H9	108.314
H10	C5	H11	107.992	H13	N7	H14	109.289

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: TPSSh/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	0.646
2	O	-0.549
3	O	-0.495
4	C	-0.245
5	C	-0.132
6	O	-0.570
7	N	-0.654
8	H	0.376
9	H	0.284
10	H	0.177
11	H	0.244
12	H	0.350
13	H	0.290
14	H	0.279

	x	y	z	Total
	3.804	0.323	0.921	3.927
CHELPG
AIM
ESP

	x	y	z
x	7.559	0.212	0.164
y	0.212	6.979	0.036
z	0.164	0.036	4.799

<r²>	217.434
(<r²>)^1/2	14.746

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)