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	hartrees
Energy at 0K	-398.707869
Energy at 298.15K	-398.717894
HF Energy	-398.707869
Nuclear repulsion energy	326.944896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3803	3651	65.55
2	A	3785	3634	90.55
3	A	3632	3487	7.70
4	A	3540	3398	3.07
5	A	3133	3008	16.30
6	A	3067	2944	12.80
7	A	3004	2884	49.02
8	A	1820	1748	287.37
9	A	1668	1602	40.24
10	A	1500	1440	5.72
11	A	1439	1382	30.99
12	A	1409	1353	10.48
13	A	1395	1339	54.69
14	A	1385	1330	17.68
15	A	1323	1270	9.63
16	A	1250	1200	16.99
17	A	1203	1155	12.89
18	A	1175	1128	206.74
19	A	1146	1100	30.62
20	A	1113	1068	117.51
21	A	1037	996	34.77
22	A	1003	963	0.94
23	A	857	823	138.20
24	A	818	786	74.37
25	A	752	722	23.25
26	A	630	605	98.31
27	A	589	566	14.63
28	A	550	528	210.29
29	A	518	497	8.66
30	A	450	432	9.63
31	A	299	287	5.51
32	A	288	276	12.43
33	A	265	254	28.64
34	A	213	204	4.72
35	A	160	153	4.54
36	A	33	32	1.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.783	-0.535	0.007
O2	2.055	-0.343	-0.372
O3	0.413	-1.539	0.561
C4	-0.090	0.672	-0.309
C5	-1.511	0.431	0.186
O6	-2.101	-0.706	-0.387
N7	0.422	1.920	0.228
H8	2.556	-1.135	-0.136
H9	-0.127	0.755	-1.401
H10	-1.501	0.373	1.284
H11	-2.109	1.297	-0.096
H12	-1.645	-1.473	-0.028
H13	1.318	2.159	-0.175
H14	0.531	1.873	1.233

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3407	1.2052	1.5230	2.4953	2.9164	2.4912	1.8769	2.1152	2.7697	3.4253	2.6033	2.7526	2.7138
O2	1.3407		2.2354	2.3740	3.6911	4.1721	2.8547	0.9663	2.6506	3.9871	4.4841	3.8836	2.6163	3.1323
O3	1.2052	2.2354		2.4288	2.7785	2.8129	3.4752	2.2894	3.0663	2.8002	3.8516	2.1411	3.8779	3.4797
C4	1.5230	2.3740	2.4288		1.5238	2.4391	1.4520	3.2089	1.0950	2.1488	2.1244	2.6641	2.0524	2.0513
C5	2.4953	3.6911	2.7785	1.5238		1.4033	2.4402	4.3695	2.1304	1.0991	1.0901	1.9207	3.3344	2.7098
O6	2.9164	4.1721	2.8129	2.4391	1.4033		3.6931	4.6835	2.6572	2.0777	2.0237	0.9622	4.4659	4.0252
N7	2.4912	2.8547	3.4752	1.4520	2.4402	3.6931		3.7446	2.0760	2.6839	2.6268	3.9813	1.0109	1.0125
H8	1.8769	0.9663	2.2894	3.2089	4.3695	4.6835	3.7446		3.5170	4.5549	5.2612	4.2153	3.5198	3.8764
H9	2.1152	2.6506	3.0663	1.0950	2.1304	2.6572	2.0760	3.5170		3.0397	2.4342	3.0253	2.3583	2.9359
H10	2.7697	3.9871	2.8002	2.1488	1.0991	2.0777	2.6839	4.5549	3.0397		1.7685	2.2700	3.6414	2.5254
H11	3.4253	4.4841	3.8516	2.1244	1.0901	2.0237	2.6268	5.2612	2.4342	1.7685		2.8096	3.5349	3.0114
H12	2.6033	3.8836	2.1411	2.6641	1.9207	0.9622	3.9813	4.2153	3.0253	2.2700	2.8096		4.6896	4.1858
H13	2.7526	2.6163	3.8779	2.0524	3.3344	4.4659	1.0109	3.5198	2.3583	3.6414	3.5349	4.6896		1.6382
H14	2.7138	3.1323	3.4797	2.0513	2.7098	4.0252	1.0125	3.8764	2.9359	2.5254	3.0114	4.1858	1.6382

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.787	C1	C4	C5	109.972
C1	C4	N7	113.705	C1	C4	H9	106.652
O2	C1	O3	122.724	O2	C1	C4	111.838
O3	C1	C4	125.413	C4	C5	O6	112.812
C4	C5	H10	108.943	C4	C5	H11	107.573
C4	N7	H13	111.629	C4	N7	H14	111.426
C5	C4	N7	110.145	C5	C4	H9	107.756
C5	O6	H12	107.102	O6	C5	H10	111.682
O6	C5	H11	107.852	N7	C4	H9	108.375
H10	C5	H11	107.769	H13	N7	H14	108.123

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/TZVP

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	0.160
2	O	-0.268
3	O	-0.337
4	C	-0.082
5	C	-0.131
6	O	-0.360
7	N	-0.410
8	H	0.296
9	H	0.168
10	H	0.106
11	H	0.148
12	H	0.285
13	H	0.224
14	H	0.202

	x	y	z	Total
	3.225	0.576	0.679	3.346
CHELPG
AIM
ESP

	x	y	z
x	8.508	0.097	-0.245
y	0.097	8.459	-0.215
z	-0.245	-0.215	6.547

<r²>	214.287
(<r²>)^1/2	14.639

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/TZVP

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)