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	hartrees
Energy at 0K	-397.107764
Energy at 298.15K	-397.117760
HF Energy	-397.107764
Nuclear repulsion energy	330.038394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3605	3565	62.22
2	A	3513	3475	9.77
3	A	3453	3416	246.39
4	A	3426	3389	3.31
5	A	3011	2978	16.28
6	A	2939	2907	11.68
7	A	2834	2803	73.50
8	A	1759	1740	219.59
9	A	1583	1566	45.91
10	A	1436	1421	2.24
11	A	1426	1411	55.41
12	A	1359	1345	133.02
13	A	1319	1305	8.53
14	A	1312	1298	4.76
15	A	1263	1250	5.58
16	A	1196	1183	3.90
17	A	1187	1174	4.58
18	A	1155	1142	47.57
19	A	1139	1127	222.28
20	A	1110	1098	48.54
21	A	1006	995	33.60
22	A	966	955	1.44
23	A	822	813	77.62
24	A	783	775	137.31
25	A	742	734	44.20
26	A	665	658	69.54
27	A	646	639	116.57
28	A	568	562	3.00
29	A	541	535	59.74
30	A	413	409	7.94
31	A	309	306	2.42
32	A	289	286	4.36
33	A	260	257	3.15
34	A	188	186	41.20
35	A	159	157	2.05
36	A	41	41	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	-0.549	-0.001
O2	2.016	-0.409	-0.332
O3	0.286	-1.540	0.526
C4	-0.066	0.689	-0.323
C5	-1.471	0.484	0.178
O6	-2.042	-0.663	-0.370
N7	0.493	1.900	0.222
H8	2.467	-1.238	-0.083
H9	-0.099	0.772	-1.422
H10	-1.444	0.439	1.284
H11	-2.070	1.357	-0.113
H12	-1.549	-1.414	0.003
H13	1.409	2.101	-0.180
H14	0.598	1.831	1.235

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3360	1.2072	1.5054	2.4372	2.7979	2.4701	1.8719	2.1090	2.7107	3.3883	2.4367	2.7408	2.6846
O2	1.3360		2.2380	2.3532	3.6355	4.0660	2.8205	0.9769	2.6556	3.9115	4.4565	3.7188	2.5861	3.0793
O3	1.2072	2.2380		2.4110	2.7036	2.6445	3.4600	2.2846	3.0478	2.7361	3.7892	1.9122	3.8748	3.4591
C4	1.5054	2.3532	2.4110		1.5058	2.3945	1.4416	3.1918	1.1025	2.1312	2.1232	2.5936	2.0468	2.0432
C5	2.4372	3.6355	2.7036	1.5058		1.3936	2.4221	4.3067	2.1272	1.1070	1.0979	1.9083	3.3217	2.6861
O6	2.7979	4.0660	2.6445	2.3945	1.3936		3.6536	4.5550	2.6347	2.0752	2.0370	0.9732	4.4251	3.9709
N7	2.4701	2.8205	3.4600	1.4416	2.4221	3.6536		3.7200	2.0801	2.6484	2.6416	3.8992	1.0194	1.0208
H8	1.8719	0.9769	2.2846	3.1918	4.3067	4.5550	3.7200		3.5238	4.4699	5.2274	4.0208	3.5039	3.8277
H9	2.1090	2.6556	3.0478	1.1025	2.1272	2.6347	2.0801	3.5238		3.0396	2.4376	2.9853	2.3626	2.9442
H10	2.7107	3.9115	2.7361	2.1312	1.1070	2.0752	2.6484	4.4699	3.0396		1.7848	2.2553	3.6108	2.4719
H11	3.3883	4.4565	3.7892	2.1232	1.0979	2.0370	2.6416	5.2274	2.4376	1.7848		2.8229	3.5578	3.0269
H12	2.4367	3.7188	1.9122	2.5936	1.9083	0.9732	3.8992	4.0208	2.9853	2.2553	2.8229		4.5972	4.0817
H13	2.7408	2.5861	3.8748	2.0468	3.3217	4.4251	1.0194	3.5039	2.3626	3.6108	3.5578	4.5972		1.6525
H14	2.6846	3.0793	3.4591	2.0432	2.6861	3.9709	1.0208	3.8277	2.9442	2.4719	3.0269	4.0817	1.6525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.037	C1	C4	C5	108.078
C1	C4	N7	113.880	C1	C4	H9	106.921
O2	C1	O3	123.200	O2	C1	C4	111.684
O3	C1	C4	125.085	C4	C5	O6	111.297
C4	C5	H10	108.344	C4	C5	H11	108.242
C4	N7	H13	111.388	C4	N7	H14	110.993
C5	C4	N7	110.507	C5	C4	H9	108.295
C5	O6	H12	106.102	O6	C5	H10	111.660
O6	C5	H11	109.103	N7	C4	H9	108.968
H10	C5	H11	108.083	H13	N7	H14	108.180

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: LSDA/cc-pVTZ

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	0.225
2	O	-0.199
3	O	-0.279
4	C	-0.146
5	C	-0.032
6	O	-0.315
7	N	-0.297
8	H	0.220
9	H	0.157
10	H	0.057
11	H	0.113
12	H	0.208
13	H	0.148
14	H	0.139

	x	y	z	Total
	3.719	0.527	0.646	3.811
CHELPG
AIM
ESP

	x	y	z
x	9.457	-0.006	0.135
y	-0.006	8.840	0.110
z	0.135	0.110	6.714

<r²>	209.903
(<r²>)^1/2	14.488

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)