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	hartrees
Energy at 0K	-398.590864
Energy at 298.15K	-398.600921
HF Energy	-398.590864
Nuclear repulsion energy	327.256252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3793	3632	37.16
2	A	3780	3620	147.80
3	A	3625	3472	5.18
4	A	3538	3389	1.42
5	A	3119	2987	21.80
6	A	3050	2921	13.02
7	A	2969	2844	60.47
8	A	1833	1755	236.32
9	A	1666	1596	34.10
10	A	1505	1442	1.72
11	A	1462	1400	52.07
12	A	1399	1340	71.42
13	A	1392	1333	24.95
14	A	1382	1324	6.06
15	A	1324	1268	11.56
16	A	1241	1189	5.72
17	A	1212	1160	20.14
18	A	1195	1144	170.11
19	A	1164	1115	50.07
20	A	1130	1082	98.23
21	A	1036	992	37.34
22	A	1000	958	0.55
23	A	889	852	168.64
24	A	819	784	33.78
25	A	751	719	34.23
26	A	653	626	79.59
27	A	591	566	129.34
28	A	568	544	37.86
29	A	541	518	32.83
30	A	424	406	6.80
31	A	315	302	4.68
32	A	301	288	5.96
33	A	245	235	10.47
34	A	226	216	29.25
35	A	163	156	1.63
36	A	26	25	0.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.766	-0.546	0.000
O2	2.046	-0.357	-0.345
O3	0.371	-1.554	0.530
C4	-0.083	0.679	-0.315
C5	-1.505	0.454	0.186
O6	-2.086	-0.690	-0.373
N7	0.452	1.917	0.223
H8	2.520	-1.161	-0.104
H9	-0.117	0.765	-1.408
H10	-1.490	0.411	1.287
H11	-2.106	1.319	-0.104
H12	-1.604	-1.433	-0.002
H13	1.359	2.118	-0.175
H14	0.570	1.846	1.227

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3393	1.2058	1.5230	2.4882	2.8801	2.4924	1.8625	2.1170	2.7668	3.4262	2.5303	2.7342	2.6945
O2	1.3393		2.2374	2.3678	3.6811	4.1457	2.8344	0.9648	2.6586	3.9687	4.4843	3.8205	2.5734	3.0822
O3	1.2058	2.2374		2.4305	2.7695	2.7567	3.4858	2.2754	3.0615	2.8098	3.8467	2.0483	3.8676	3.4767
C4	1.5230	2.3678	2.4305		1.5247	2.4267	1.4520	3.1953	1.0972	2.1484	2.1327	2.6213	2.0421	2.0408
C5	2.4882	3.6811	2.7695	1.5247		1.3987	2.4439	4.3474	2.1367	1.1017	1.0932	1.8987	3.3327	2.7071
O6	2.8801	4.1457	2.7567	2.4267	1.3987		3.6864	4.6387	2.6578	2.0785	2.0268	0.9609	4.4488	4.0052
N7	2.4924	2.8344	3.4858	1.4520	2.4439	3.6864		3.7234	2.0768	2.6774	2.6472	3.9368	1.0114	1.0129
H8	1.8625	0.9648	2.2754	3.1953	4.3474	4.6387	3.7234		3.5170	4.5261	5.2500	4.1343	3.4793	3.8235
H9	2.1170	2.6586	3.0615	1.0972	2.1367	2.6578	2.0768	3.5170		3.0450	2.4422	3.0029	2.3520	2.9299
H10	2.7668	3.9687	2.8098	2.1484	1.1017	2.0785	2.6774	4.5261	3.0450		1.7724	2.2525	3.6287	2.5109
H11	3.4262	4.4843	3.8467	2.1327	1.0932	2.0268	2.6472	5.2500	2.4422	1.7724		2.8000	3.5572	3.0350
H12	2.5303	3.8205	2.0483	2.6213	1.8987	0.9609	3.9368	4.1343	3.0029	2.2525	2.8000		4.6280	4.1214
H13	2.7342	2.5734	3.8676	2.0421	3.3327	4.4488	1.0114	3.4793	2.3520	3.6287	3.5572	4.6280		1.6317
H14	2.6945	3.0822	3.4767	2.0408	2.7071	4.0052	1.0129	3.8235	2.9299	2.5109	3.0350	4.1214	1.6317

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.738	C1	C4	C5	109.454
C1	C4	N7	113.789	C1	C4	H9	106.663
O2	C1	O3	122.984	O2	C1	C4	111.465
O3	C1	C4	125.518	C4	C5	O6	112.143
C4	C5	H10	108.704	C4	C5	H11	107.969
C4	N7	H13	110.713	C4	N7	H14	110.510
C5	C4	N7	110.347	C5	C4	H9	108.055
C5	O6	H12	105.655	O6	C5	H10	111.913
O6	C5	H11	108.232	N7	C4	H9	108.313
H10	C5	H11	107.710	H13	N7	H14	107.418

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	0.452
2	O	-0.394
3	O	-0.378
4	C	-0.157
5	C	-0.081
6	O	-0.448
7	N	-0.559
8	H	0.320
9	H	0.161
10	H	0.104
11	H	0.149
12	H	0.314
13	H	0.265
14	H	0.253

	x	y	z	Total
	3.418	0.410	0.650	3.503
CHELPG
AIM
ESP

	x	y	z
x	8.220	0.129	0.001
y	0.129	7.817	-0.003
z	0.001	-0.003	5.870

<r²>	214.011
(<r²>)^1/2	14.629

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)