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	hartrees
Energy at 0K	-398.671581
Energy at 298.15K	-398.681657
HF Energy	-398.671581
Nuclear repulsion energy	326.997006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3805	3654	56.91
2	A	3797	3647	118.57
3	A	3621	3477	5.01
4	A	3535	3395	1.40
5	A	3128	3004	20.89
6	A	3050	2929	14.55
7	A	2983	2864	60.90
8	A	1826	1753	271.10
9	A	1670	1604	38.73
10	A	1506	1447	3.35
11	A	1453	1395	43.18
12	A	1399	1344	7.47
13	A	1395	1340	66.10
14	A	1383	1329	21.57
15	A	1327	1274	7.93
16	A	1247	1198	11.43
17	A	1209	1161	36.65
18	A	1192	1145	182.97
19	A	1158	1112	32.75
20	A	1122	1077	110.03
21	A	1039	998	36.46
22	A	1004	964	0.22
23	A	880	845	170.84
24	A	823	790	42.77
25	A	752	722	32.41
26	A	648	622	94.40
27	A	584	561	86.89
28	A	570	548	116.83
29	A	533	512	21.24
30	A	433	416	7.64
31	A	312	300	5.89
32	A	295	284	7.01
33	A	251	241	25.66
34	A	224	215	15.92
35	A	167	160	2.02
36	A	29	28	0.56

Atom	x (Å)	y (Å)	z (Å)
C1	0.769	-0.547	-0.003
O2	2.049	-0.355	-0.347
O3	0.380	-1.555	0.532
C4	-0.084	0.676	-0.313
C5	-1.506	0.452	0.189
O6	-2.098	-0.686	-0.375
N7	0.453	1.915	0.223
H8	2.530	-1.156	-0.107
H9	-0.123	0.760	-1.405
H10	-1.490	0.402	1.289
H11	-2.100	1.322	-0.096
H12	-1.631	-1.441	-0.007
H13	1.354	2.127	-0.184
H14	0.574	1.852	1.226

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3400	1.2056	1.5224	2.4914	2.8941	2.4922	1.8672	2.1135	2.7688	3.4247	2.5612	2.7432	2.7019
O2	1.3400		2.2361	2.3695	3.6847	4.1606	2.8331	0.9651	2.6605	3.9714	4.4821	3.8526	2.5824	3.0856
O3	1.2056	2.2361		2.4299	2.7751	2.7780	3.4845	2.2788	3.0593	2.8099	3.8495	2.0853	3.8754	3.4819
C4	1.5224	2.3695	2.4299		1.5241	2.4320	1.4529	3.1991	1.0958	2.1481	2.1279	2.6399	2.0475	2.0457
C5	2.4914	3.6847	2.7751	1.5241		1.4018	2.4446	4.3549	2.1323	1.1004	1.0911	1.9079	3.3353	2.7127
O6	2.8941	4.1606	2.7780	2.4320	1.4018		3.6919	4.6600	2.6554	2.0784	2.0268	0.9608	4.4576	4.0179
N7	2.4922	2.8331	3.4845	1.4529	2.4446	3.6919		3.7227	2.0774	2.6832	2.6403	3.9575	1.0115	1.0132
H8	1.8672	0.9651	2.2788	3.1991	4.3549	4.6600	3.7227		3.5204	4.5317	5.2517	4.1727	3.4883	3.8280
H9	2.1135	2.6605	3.0593	1.0958	2.1323	2.6554	2.0774	3.5204		3.0411	2.4364	3.0118	2.3545	2.9329
H10	2.7688	3.9714	2.8099	2.1481	1.1004	2.0784	2.6832	4.5317	3.0411		1.7711	2.2573	3.6377	2.5228
H11	3.4247	4.4821	3.8495	2.1279	1.0911	2.0268	2.6403	5.2517	2.4364	1.7711		2.8037	3.5482	3.0302
H12	2.5612	3.8526	2.0853	2.6399	1.9079	0.9608	3.9575	4.1727	3.0118	2.2573	2.8037		4.6560	4.1507
H13	2.7432	2.5824	3.8754	2.0475	3.3353	4.4576	1.0115	3.4883	2.3545	3.6377	3.5482	4.6560		1.6353
H14	2.7019	3.0856	3.4819	2.0457	2.7127	4.0179	1.0132	3.8280	2.9329	2.5228	3.0302	4.1507	1.6353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.078	C1	C4	C5	109.732
C1	C4	N7	113.762	C1	C4	H9	106.511
O2	C1	O3	122.822	O2	C1	C4	111.586
O3	C1	C4	125.536	C4	C5	O6	112.377
C4	C5	H10	108.796	C4	C5	H11	107.763
C4	N7	H13	111.099	C4	N7	H14	110.841
C5	C4	N7	110.384	C5	C4	H9	107.837
C5	O6	H12	106.206	O6	C5	H10	111.754
O6	C5	H11	108.139	N7	C4	H9	108.373
H10	C5	H11	107.832	H13	N7	H14	107.737

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HSEh1PBE/6-311G**

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	0.404
2	O	-0.327
3	O	-0.369
4	C	-0.203
5	C	-0.003
6	O	-0.391
7	N	-0.443
8	H	0.261
9	H	0.177
10	H	0.100
11	H	0.138
12	H	0.245
13	H	0.212
14	H	0.197

	x	y	z	Total
	3.435	0.408	0.700	3.529
CHELPG
AIM
ESP

	x	y	z
x	8.170	0.154	-0.130
y	0.154	7.860	-0.077
z	-0.130	-0.077	5.911

<r²>	214.755
(<r²>)^1/2	14.655

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)