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	hartrees
Energy at 0K	-394.505750
Energy at 298.15K	-394.516080
HF Energy	-394.505750
Nuclear repulsion energy	326.378429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3867	3491	28.25
2	A	3864	3488	129.61
3	A	3790	3421	10.96
4	A	3686	3327	3.37
5	A	3322	2998	21.00
6	A	3253	2936	7.22
7	A	3187	2877	53.61
8	A	1920	1733	242.64
9	A	1853	1673	33.97
10	A	1686	1522	1.27
11	A	1545	1394	39.92
12	A	1527	1378	1.83
13	A	1506	1359	29.89
14	A	1480	1336	61.86
15	A	1463	1321	11.01
16	A	1355	1223	19.92
17	A	1279	1154	5.12
18	A	1241	1120	249.64
19	A	1207	1089	52.07
20	A	1135	1024	66.72
21	A	1106	998	74.19
22	A	1051	948	9.23
23	A	875	790	49.67
24	A	790	713	182.88
25	A	772	696	168.64
26	A	658	594	183.06
27	A	615	555	60.45
28	A	603	545	223.99
29	A	558	504	48.92
30	A	450	406	6.53
31	A	330	298	9.83
32	A	308	278	8.17
33	A	272	246	46.17
34	A	240	217	6.45
35	A	182	164	2.73
36	A	47	43	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.727	-0.570	0.005
O2	2.036	-0.442	-0.308
O3	0.272	-1.573	0.502
C4	-0.056	0.682	-0.329
C5	-1.480	0.528	0.192
O6	-2.110	-0.630	-0.356
N7	0.558	1.901	0.207
H8	2.573	-1.226	-0.108
H9	-0.088	0.754	-1.409
H10	-1.450	0.502	1.279
H11	-2.035	1.403	-0.105
H12	-1.720	-1.443	-0.005
H13	1.444	2.124	-0.218
H14	0.642	1.907	1.213

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3523	1.2080	1.5142	2.4721	2.8604	2.4856	1.9622	2.1011	2.7406	3.3960	2.5976	2.7976	2.7576
O2	1.3523		2.2464	2.3752	3.6815	4.1509	2.8179	0.9710	2.6747	3.9448	4.4743	3.8990	2.6355	3.1266
O3	1.2080	2.2464		2.4257	2.7537	2.7022	3.4986	2.4049	3.0323	2.8065	3.8143	2.0599	3.9451	3.5711
C4	1.5142	2.3752	2.4257		1.5236	2.4375	1.4669	3.2559	1.0824	2.1353	2.1180	2.7179	2.0842	2.0893
C5	2.4721	3.6815	2.7537	1.5236		1.4287	2.4572	4.4262	2.1329	1.0874	1.0775	1.9954	3.3561	2.7279
O6	2.8604	4.1509	2.7022	2.4375	1.4287		3.7211	4.7271	2.6667	2.0957	2.0501	0.9672	4.4989	4.0586
N7	2.4856	2.8179	3.4986	1.4669	2.4572	3.7211		3.7334	2.0846	2.6717	2.6591	4.0517	1.0075	1.0092
H8	1.9622	0.9710	2.4049	3.2559	4.4262	4.7271	3.7334		3.5626	4.5924	5.3050	4.2994	3.5374	3.9103
H9	2.1011	2.6747	3.0323	1.0824	2.1329	2.6667	2.0846	3.5626		3.0231	2.4314	3.0754	2.3758	2.9554
H10	2.7406	3.9448	2.8065	2.1353	1.0874	2.0957	2.6717	4.5924	3.0231		1.7515	2.3455	3.6395	2.5203
H11	3.3960	4.4743	3.8143	2.1180	1.0775	2.0501	2.6591	5.3050	2.4314	1.7515		2.8645	3.5549	3.0256
H12	2.5976	3.8990	2.0599	2.7179	1.9954	0.9672	4.0517	4.2994	3.0754	2.3455	2.8645		4.7728	4.2753
H13	2.7976	2.6355	3.9451	2.0842	3.3561	4.4989	1.0075	3.5374	2.3758	3.6395	3.5549	4.7728		1.6548
H14	2.7576	3.1266	3.5711	2.0893	2.7279	4.0586	1.0092	3.9103	2.9554	2.5203	3.0256	4.2753	1.6548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	114.253	C1	C4	C5	108.932
C1	C4	N7	112.973	C1	C4	H9	106.858
O2	C1	O3	122.557	O2	C1	C4	111.791
O3	C1	C4	125.648	C4	C5	O6	111.260
C4	C5	H10	108.580	C4	C5	H11	107.795
C4	N7	H13	113.465	C4	N7	H14	113.802
C5	C4	N7	110.483	C5	C4	H9	108.679
C5	O6	H12	111.317	O6	C5	H10	112.085
O6	C5	H11	108.965	N7	C4	H9	108.773
H10	C5	H11	108.013	H13	N7	H14	110.280

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/3-21G*

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	0.896
2	O	-0.719
3	O	-0.629
4	C	-0.222
5	C	-0.030
6	O	-0.701
7	N	-0.776
8	H	0.418
9	H	0.294
10	H	0.184
11	H	0.251
12	H	0.403
13	H	0.326
14	H	0.305

	x	y	z	Total
	3.665	0.443	0.940	3.809
CHELPG
AIM
ESP

	x	y	z
x	6.119	0.336	-0.108
y	0.336	6.185	-0.112
z	-0.108	-0.112	4.485

<r²>	215.318
(<r²>)^1/2	14.674

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)