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	hartrees
Energy at 0K	-396.618113
Energy at 298.15K	-396.628255
HF Energy	-396.618113
Nuclear repulsion energy	324.277455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4057	3651	59.75
2	A	4023	3620	111.26
3	A	3944	3549	20.96
4	A	3809	3428	9.15
5	A	3363	3027	28.80
6	A	3298	2968	18.69
7	A	3243	2918	59.18
8	A	1867	1680	344.54
9	A	1830	1647	49.52
10	A	1657	1491	6.14
11	A	1550	1395	8.03
12	A	1536	1382	31.78
13	A	1501	1351	4.46
14	A	1480	1332	40.02
15	A	1427	1284	38.72
16	A	1351	1215	22.82
17	A	1265	1139	27.42
18	A	1241	1117	240.48
19	A	1230	1106	64.80
20	A	1159	1043	83.99
21	A	1108	997	98.05
22	A	1063	956	0.32
23	A	885	797	38.64
24	A	792	713	31.85
25	A	663	597	244.71
26	A	628	565	46.90
27	A	607	546	375.81
28	A	536	483	97.19
29	A	511	460	193.67
30	A	476	429	33.37
31	A	317	285	13.15
32	A	298	269	43.90
33	A	290	261	0.34
34	A	215	194	0.29
35	A	160	144	7.05
36	A	56	50	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.793	-0.538	0.017
O2	2.086	-0.366	-0.359
O3	0.420	-1.565	0.556
C4	-0.089	0.667	-0.308
C5	-1.526	0.454	0.190
O6	-2.150	-0.700	-0.380
N7	0.449	1.929	0.218
H8	2.688	-1.094	-0.189
H9	-0.118	0.737	-1.387
H10	-1.538	0.409	1.276
H11	-2.098	1.315	-0.107
H12	-1.827	-1.540	-0.059
H13	1.306	2.231	-0.207
H14	0.519	1.982	1.218

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3572	1.2174	1.5289	2.5285	2.9744	2.4990	1.9850	2.1049	2.8141	3.4370	2.8066	2.8254	2.8055
O2	1.3572		2.2467	2.4079	3.7440	4.2492	2.8768	0.9601	2.6706	4.0508	4.5161	4.0967	2.7155	3.2332
O3	1.2174	2.2467		2.4468	2.8277	2.8687	3.5096	2.4323	3.0599	2.8723	3.8829	2.3302	3.9715	3.6095
C4	1.5289	2.4079	2.4468		1.5361	2.4746	1.4684	3.2902	1.0816	2.1633	2.1210	2.8209	2.0978	2.1045
C5	2.5285	3.7440	2.8277	1.5361		1.4304	2.4646	4.5049	2.1331	1.0872	1.0762	2.0319	3.3668	2.7522
O6	2.9744	4.2492	2.8687	2.4746	1.4304		3.7443	4.8574	2.6849	2.0847	2.0343	0.9555	4.5349	4.1076
N7	2.4990	2.8768	3.5096	1.4684	2.4646	3.7443		3.7837	2.0777	2.7166	2.6398	4.1579	1.0033	1.0046
H8	1.9850	0.9601	2.4323	3.2902	4.5049	4.8574	3.7837		3.5584	4.7187	5.3589	4.5387	3.6011	4.0185
H9	2.1049	2.6706	3.0599	1.0816	2.1331	2.6849	2.0777	3.5584		3.0364	2.4275	3.1419	2.3777	2.9573
H10	2.8141	4.0508	2.8723	2.1633	1.0872	2.0847	2.7166	4.7187	3.0364		1.7465	2.3797	3.6895	2.5910
H11	3.4370	4.5161	3.8829	2.1210	1.0762	2.0343	2.6398	5.3589	2.4275	1.7465		2.8686	3.5266	3.0088
H12	2.8066	4.0967	2.3302	2.8209	2.0319	0.9555	4.1579	4.5387	3.1419	2.3797	2.8686		4.9052	4.4207
H13	2.8254	2.7155	3.9715	2.0978	3.3668	4.5349	1.0033	3.6011	2.3777	3.6895	3.5266	4.9052		1.6469
H14	2.8055	3.2332	3.6095	2.1045	2.7522	4.1076	1.0046	4.0185	2.9573	2.5910	3.0088	4.4207	1.6469

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	116.826	C1	C4	C5	111.164
C1	C4	N7	112.951	C1	C4	H9	106.210
O2	C1	O3	121.441	O2	C1	C4	112.953
O3	C1	C4	125.606	C4	C5	O6	113.017
C4	C5	H10	109.929	C4	C5	H11	107.257
C4	N7	H13	114.841	C4	N7	H14	115.357
C5	C4	N7	110.210	C5	C4	H9	107.887
C5	O6	H12	115.334	O6	C5	H10	111.069
O6	C5	H11	107.661	N7	C4	H9	108.170
H10	C5	H11	107.667	H13	N7	H14	110.210

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: HF/LANL2DZ

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	0.487
2	O	-0.609
3	O	-0.434
4	C	-0.037
5	C	-0.123
6	O	-0.648
7	N	-0.769
8	H	0.441
9	H	0.244
10	H	0.151
11	H	0.218
12	H	0.422
13	H	0.343
14	H	0.314

	x	y	z	Total
	3.045	1.169	1.005	3.413
CHELPG
AIM
ESP

	x	y	z
x	6.208	0.277	-0.350
y	0.277	6.783	-0.354
z	-0.350	-0.354	5.268

<r²>	217.955
(<r²>)^1/2	14.763

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)