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	hartrees
Energy at 0K	-396.716090
Energy at 298.15K	-396.726500
HF Energy	-396.716090
Nuclear repulsion energy	328.050266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4099	3683	82.33
2	A	4048	3637	126.20
3	A	3832	3443	7.19
4	A	3737	3358	2.57
5	A	3311	2975	33.44
6	A	3250	2920	19.46
7	A	3196	2872	57.23
8	A	2008	1804	351.70
9	A	1840	1653	41.89
10	A	1661	1492	2.25
11	A	1579	1419	37.73
12	A	1558	1399	42.31
13	A	1529	1374	59.52
14	A	1514	1360	7.39
15	A	1451	1304	20.45
16	A	1364	1225	45.76
17	A	1313	1180	157.43
18	A	1288	1157	105.89
19	A	1231	1106	16.00
20	A	1212	1089	125.32
21	A	1127	1013	39.51
22	A	1083	973	0.39
23	A	965	867	222.55
24	A	893	803	31.23
25	A	815	733	36.88
26	A	671	603	121.73
27	A	631	567	25.96
28	A	565	507	164.42
29	A	539	484	102.29
30	A	482	433	6.04
31	A	326	293	10.90
32	A	317	285	29.81
33	A	295	265	20.15
34	A	229	205	1.49
35	A	179	161	3.88
36	A	44	39	1.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	-0.522	0.012
O2	2.057	-0.308	-0.366
O3	0.467	-1.534	0.545
C4	-0.106	0.660	-0.306
C5	-1.528	0.410	0.192
O6	-2.101	-0.724	-0.381
N7	0.390	1.916	0.222
H8	2.574	-1.077	-0.145
H9	-0.138	0.739	-1.387
H10	-1.530	0.350	1.279
H11	-2.132	1.259	-0.093
H12	-1.669	-1.489	-0.024
H13	1.272	2.161	-0.182
H14	0.509	1.878	1.216

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3281	1.1920	1.5235	2.5154	2.9359	2.4815	1.8642	2.1045	2.7932	3.4332	2.6535	2.7304	2.7008
O2	1.3281		2.2045	2.3702	3.6981	4.1784	2.8409	0.9528	2.6370	4.0004	4.4803	3.9235	2.5968	3.1105
O3	1.1920	2.2045		2.4221	2.8082	2.8478	3.4663	2.2638	3.0443	2.8419	3.8684	2.2113	3.8506	3.4774
C4	1.5235	2.3702	2.4221		1.5270	2.4290	1.4500	3.1978	1.0847	2.1532	2.1232	2.6724	2.0413	2.0439
C5	2.5154	3.6981	2.8082	1.5270		1.3942	2.4383	4.3763	2.1298	1.0882	1.0801	1.9172	3.3230	2.7109
O6	2.9359	4.1784	2.8478	2.4290	1.3942		3.6793	4.6944	2.6474	2.0573	2.0043	0.9486	4.4427	4.0162
N7	2.4815	2.8409	3.4663	1.4500	2.4383	3.6793		3.7236	2.0619	2.6943	2.6245	3.9871	1.0004	1.0022
H8	1.8642	0.9528	2.2638	3.1978	4.3763	4.6944	3.7236		3.4920	4.5727	5.2542	4.2650	3.4898	3.8534
H9	2.1045	2.6370	3.0443	1.0847	2.1298	2.6474	2.0619	3.4920		3.0331	2.4338	3.0284	2.3367	2.9138
H10	2.7932	4.0004	2.8419	2.1532	1.0882	2.0573	2.6943	4.5727	3.0331		1.7523	2.2577	3.6424	2.5491
H11	3.4332	4.4803	3.8684	2.1232	1.0801	2.0043	2.6245	5.2542	2.4338	1.7523		2.7881	3.5222	3.0112
H12	2.6535	3.9235	2.2113	2.6724	1.9172	0.9486	3.9871	4.2650	3.0284	2.2577	2.7881		4.6901	4.1974
H13	2.7304	2.5968	3.8506	2.0413	3.3230	4.4427	1.0004	3.4898	2.3367	3.6424	3.5222	4.6901		1.6174
H14	2.7008	3.1105	3.4774	2.0439	2.7109	4.0162	1.0022	3.8534	2.9138	2.5491	3.0112	4.1974	1.6174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	108.513	C1	C4	C5	111.092
C1	C4	N7	113.114	C1	C4	H9	106.369
O2	C1	O3	121.939	O2	C1	C4	112.257
O3	C1	C4	125.801	C4	C5	O6	112.431
C4	C5	H10	109.699	C4	C5	H11	107.823
C4	N7	H13	111.508	C4	N7	H14	111.611
C5	C4	N7	109.953	C5	C4	H9	108.076
C5	O6	H12	108.330	O6	C5	H10	111.346
O6	C5	H11	107.521	N7	C4	H9	108.007
H10	C5	H11	107.827	H13	N7	H14	107.732

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/6-31G*

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	0.759
2	O	-0.703
3	O	-0.583
4	C	-0.110
5	C	0.028
6	O	-0.757
7	N	-0.840
8	H	0.470
9	H	0.220
10	H	0.145
11	H	0.195
12	H	0.469
13	H	0.364
14	H	0.343

	x	y	z	Total
	3.220	0.515	0.731	3.342
CHELPG
AIM
ESP

	x	y	z
x	6.593	0.200	-0.201
y	0.200	6.728	-0.244
z	-0.201	-0.244	5.339

<r²>	213.611
(<r²>)^1/2	14.615

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)