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	hartrees
Energy at 0K	-391.529728
Energy at 298.15K	-391.539575
HF Energy	-391.529728
Nuclear repulsion energy	321.915732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4252	3472	4.88
2	A	4235	3458	7.30
3	A	4092	3341	1.03
4	A	3907	3190	2.56
5	A	3689	3012	2.31
6	A	3629	2963	0.57
7	A	3556	2903	10.17
8	A	2111	1724	79.60
9	A	2015	1645	9.27
10	A	1816	1483	2.26
11	A	1765	1441	46.10
12	A	1684	1375	3.90
13	A	1658	1353	17.65
14	A	1625	1327	3.87
15	A	1569	1281	17.49
16	A	1453	1187	5.98
17	A	1420	1160	17.85
18	A	1385	1131	104.00
19	A	1330	1086	16.15
20	A	1292	1055	18.52
21	A	1184	967	54.80
22	A	1154	942	1.57
23	A	1084	885	86.29
24	A	893	729	5.56
25	A	755	617	20.36
26	A	619	505	29.16
27	A	592	483	76.52
28	A	568	464	125.06
29	A	542	443	51.86
30	A	455	371	7.05
31	A	343	280	5.71
32	A	298	243	17.50
33	A	273	223	30.06
34	A	222	182	5.91
35	A	159	129	2.32
36	A	52	42	0.65

Atom	x (Å)	y (Å)	z (Å)
C1	0.800	-0.555	0.014
O2	2.117	-0.343	-0.359
O3	0.406	-1.590	0.537
C4	-0.090	0.692	-0.317
C5	-1.551	0.444	0.191
O6	-2.160	-0.711	-0.389
N7	0.438	1.966	0.227
H8	2.607	-1.173	-0.122
H9	-0.112	0.786	-1.408
H10	-1.533	0.393	1.290
H11	-2.157	1.314	-0.087
H12	-1.650	-1.456	0.027
H13	1.366	2.159	-0.183
H14	0.560	1.887	1.250

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3850	1.2248	1.5675	2.5602	2.9914	2.5549	1.9148	2.1566	2.8230	3.4989	2.6106	2.7787	2.7467
O2	1.3850		2.2983	2.4383	3.7914	4.2928	2.9140	0.9925	2.7097	4.0722	4.5915	3.9468	2.6182	3.1596
O3	1.2248	2.2983		2.4870	2.8439	2.8665	3.5692	2.3344	3.1140	2.8745	3.9233	2.1229	3.9360	3.5524
C4	1.5675	2.4383	2.4870		1.5665	2.5022	1.4820	3.2852	1.0952	2.1803	2.1700	2.6775	2.0706	2.0746
C5	2.5602	3.7914	2.8439	1.5665		1.4293	2.5049	4.4722	2.1784	1.1001	1.0961	1.9098	3.4041	2.7676
O6	2.9914	4.2928	2.8665	2.5022	1.4293		3.7814	4.7967	2.7342	2.1058	2.0480	0.9942	4.5510	4.1034
N7	2.5549	2.9140	3.5692	1.4820	2.5049	3.7814		3.8309	2.0899	2.7363	2.6938	4.0138	1.0324	1.0327
H8	1.9148	0.9925	2.3344	3.2852	4.4722	4.7967	3.8309		3.5894	4.6461	5.3738	4.2689	3.5561	3.9285
H9	2.1566	2.7097	3.1140	1.0952	2.1784	2.7342	2.0899	3.5894		3.0746	2.4908	3.0749	2.3593	2.9540
H10	2.8230	4.0722	2.8745	2.1803	1.1001	2.1058	2.7363	4.6461	3.0746		1.7700	2.2428	3.7000	2.5717
H11	3.4989	4.5915	3.9233	2.1700	1.0961	2.0480	2.6938	5.3738	2.4908	1.7700		2.8187	3.6234	3.0816
H12	2.6106	3.9468	2.1229	2.6775	1.9098	0.9942	4.0138	4.2689	3.0749	2.2428	2.8187		4.7125	4.1900
H13	2.7787	2.6182	3.9360	2.0706	3.4041	4.5510	1.0324	3.5561	2.3593	3.7000	3.6234	4.7125		1.6662
H14	2.7467	3.1596	3.5524	2.0746	2.7676	4.1034	1.0327	3.9285	2.9540	2.5717	3.0816	4.1900	1.6662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.114	C1	C4	C5	109.555
C1	C4	N7	113.791	C1	C4	H9	106.836
O2	C1	O3	123.325	O2	C1	C4	111.200
O3	C1	C4	125.475	C4	C5	O6	113.198
C4	C5	H10	108.425	C4	C5	H11	107.867
C4	N7	H13	109.572	C4	N7	H14	109.885
C5	C4	N7	110.475	C5	C4	H9	108.559
C5	O6	H12	102.520	O6	C5	H10	112.064
O6	C5	H11	107.650	N7	C4	H9	107.420
H10	C5	H11	107.397	H13	N7	H14	107.580

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/STO-3G

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	0.298
2	O	-0.296
3	O	-0.279
4	C	0.018
5	C	0.006
6	O	-0.303
7	N	-0.377
8	H	0.213
9	H	0.083
10	H	0.046
11	H	0.077
12	H	0.200
13	H	0.165
14	H	0.150

	x	y	z	Total
	2.794	-0.562	0.894	2.987
CHELPG
AIM
ESP

	x	y	z
x	4.350	0.136	0.003
y	0.136	4.434	-0.140
z	0.003	-0.140	2.719

<r²>	218.689
(<r²>)^1/2	14.788

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)