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	hartrees
Energy at 0K	-398.758390
Energy at 298.15K	-398.768480
HF Energy	-398.322631
Nuclear repulsion energy	325.748708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3819	3819	72.91
2	A	3780	3780	78.64
3	A	3607	3607	3.81
4	A	3521	3521	1.09
5	A	3142	3142	21.33
6	A	3070	3070	14.37
7	A	3006	3006	55.90
8	A	1791	1791	240.36
9	A	1676	1676	34.07
10	A	1524	1524	2.69
11	A	1457	1457	45.51
12	A	1414	1414	1.66
13	A	1403	1403	23.65
14	A	1388	1388	40.80
15	A	1334	1334	8.59
16	A	1255	1255	10.34
17	A	1206	1206	8.93
18	A	1182	1182	205.72
19	A	1150	1150	49.58
20	A	1102	1102	100.44
21	A	1043	1043	38.72
22	A	1007	1007	2.03
23	A	900	900	177.32
24	A	822	822	25.54
25	A	743	743	28.62
26	A	640	640	97.27
27	A	579	579	16.56
28	A	560	560	187.81
29	A	525	525	17.72
30	A	439	439	7.36
31	A	310	310	6.02
32	A	297	297	12.09
33	A	261	261	27.91
34	A	223	223	6.13
35	A	170	170	2.70
36	A	34	34	0.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.778	-0.546	0.002
O2	2.059	-0.345	-0.362
O3	0.400	-1.558	0.547
C4	-0.088	0.674	-0.310
C5	-1.513	0.445	0.193
O6	-2.113	-0.691	-0.384
N7	0.442	1.923	0.226
H8	2.547	-1.144	-0.125
H9	-0.127	0.757	-1.400
H10	-1.496	0.385	1.290
H11	-2.107	1.315	-0.086
H12	-1.650	-1.452	-0.022
H13	1.343	2.140	-0.181
H14	0.566	1.859	1.230

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3462	1.2100	1.5282	2.5041	2.9207	2.5024	1.8716	2.1182	2.7749	3.4345	2.5922	2.7512	2.7090
O2	1.3462		2.2473	2.3763	3.7002	4.1862	2.8466	0.9659	2.6595	3.9874	4.4926	3.8856	2.5924	3.1017
O3	1.2100	2.2473		2.4398	2.7923	2.8162	3.4966	2.2883	3.0708	2.8150	3.8648	2.1301	3.8855	3.4892
C4	1.5282	2.3763	2.4398		1.5291	2.4435	1.4594	3.2064	1.0940	2.1511	2.1305	2.6536	2.0529	2.0502
C5	2.5041	3.7002	2.7923	1.5291		1.4082	2.4519	4.3721	2.1345	1.0988	1.0894	1.9134	3.3426	2.7200
O6	2.9207	4.1862	2.8162	2.4435	1.4082		3.7065	4.6896	2.6597	2.0837	2.0279	0.9608	4.4725	4.0355
N7	2.5024	2.8466	3.4966	1.4594	2.4519	3.7065		3.7366	2.0802	2.6936	2.6395	3.9788	1.0117	1.0134
H8	1.8716	0.9659	2.2883	3.2064	4.3721	4.6896	3.7366		3.5207	4.5488	5.2639	4.2104	3.4982	3.8447
H9	2.1182	2.6595	3.0708	1.0940	2.1345	2.6597	2.0802	3.5207		3.0411	2.4404	3.0164	2.3584	2.9343
H10	2.7749	3.9874	2.8150	2.1511	1.0988	2.0837	2.6936	4.5488	3.0411		1.7692	2.2626	3.6473	2.5353
H11	3.4345	4.4926	3.8648	2.1305	1.0894	2.0279	2.6395	5.2639	2.4404	1.7692		2.8044	3.5488	3.0284
H12	2.5922	3.8856	2.1301	2.6536	1.9134	0.9608	3.9788	4.2104	3.0164	2.2626	2.8044		4.6783	4.1761
H13	2.7512	2.5924	3.8855	2.0529	3.3426	4.4725	1.0117	3.4982	2.3584	3.6473	3.5488	4.6783		1.6345
H14	2.7090	3.1017	3.4892	2.0502	2.7200	4.0355	1.0134	3.8447	2.9343	2.5353	3.0284	4.1761	1.6345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	106.933	C1	C4	C5	109.982
C1	C4	N7	113.751	C1	C4	H9	106.581
O2	C1	O3	122.990	O2	C1	C4	111.366
O3	C1	C4	125.600	C4	C5	O6	112.524
C4	C5	H10	108.778	C4	C5	H11	107.719
C4	N7	H13	111.063	C4	N7	H14	110.722
C5	C4	N7	110.242	C5	C4	H9	107.774
C5	O6	H12	106.202	O6	C5	H10	111.841
O6	C5	H11	107.891	N7	C4	H9	108.264
H10	C5	H11	107.900	H13	N7	H14	107.630

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B2PLYP=FULL/6-311G**

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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All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)