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	hartrees
Energy at 0K	-78.888338
Energy at 298.15K	-78.898058
HF Energy	-78.888338
Nuclear repulsion energy	178.550049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3547	3.40
2	A	3633	3540	21.05
3	A	3614	3522	31.47
4	A	3508	3418	2.28
5	A	3125	3045	23.39
6	A	3058	2980	14.98
7	A	2988	2912	56.58
8	A	1694	1651	53.34
9	A	1654	1612	214.47
10	A	1510	1471	5.38
11	A	1412	1376	13.59
12	A	1389	1354	4.76
13	A	1375	1340	16.38
14	A	1355	1320	28.44
15	A	1293	1260	22.64
16	A	1234	1202	18.46
17	A	1160	1130	17.04
18	A	1128	1099	16.62
19	A	1094	1066	238.16
20	A	1038	1011	54.86
21	A	998	972	99.15
22	A	974	949	7.52
23	A	791	771	23.34
24	A	701	683	22.23
25	A	630	614	257.08
26	A	597	582	188.91
27	A	571	556	13.97
28	A	522	509	264.31
29	A	480	468	20.37
30	A	437	426	9.83
31	A	282	275	9.37
32	A	276	269	40.03
33	A	261	254	1.12
34	A	199	193	1.96
35	A	144	140	6.29
36	A	42	41	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	0.790	-0.553	0.013
O2	2.106	-0.381	-0.370
O3	0.389	-1.590	0.568
C4	-0.082	0.687	-0.311
C5	-1.534	0.467	0.191
O6	-2.166	-0.695	-0.393
N7	0.468	1.956	0.226
H8	2.673	-1.158	-0.170
H9	-0.117	0.766	-1.405
H10	-1.532	0.415	1.293
H11	-2.114	1.345	-0.099
H12	-1.779	-1.524	-0.047
H13	1.355	2.229	-0.196
H14	0.560	1.967	1.243

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3820	1.2427	1.5500	2.5438	2.9870	2.5391	1.9864	2.1383	2.8223	3.4710	2.7467	2.8470	2.8141
O2	1.3820		2.3000	2.4362	3.7797	4.2843	2.9163	0.9820	2.7081	4.0788	4.5681	4.0629	2.7224	3.2417
O3	1.2427	2.3000		2.4858	2.8410	2.8731	3.5637	2.4385	3.1147	2.8694	3.9149	2.2552	4.0129	3.6246
C4	1.5500	2.4362	2.4858		1.5516	2.5021	1.4845	3.3188	1.0974	2.1792	2.1464	2.7991	2.1115	2.1138
C5	2.5438	3.7797	2.8410	1.5516		1.4461	2.4958	4.5241	2.1545	1.1038	1.0918	2.0194	3.4061	2.7831
O6	2.9870	4.2843	2.8731	2.5021	1.4461		3.7890	4.8663	2.7125	2.1161	2.0623	0.9772	4.5818	4.1475
N7	2.5391	2.9163	3.5637	1.4845	2.4958	3.7890		3.8365	2.1027	2.7414	2.6736	4.1516	1.0192	1.0212
H8	1.9864	0.9820	2.4385	3.3188	4.5241	4.8663	3.8365		3.6075	4.7216	5.4025	4.4687	3.6352	4.0285
H9	2.1383	2.7081	3.1147	1.0974	2.1545	2.7125	2.1027	3.6075		3.0666	2.4552	3.1379	2.4027	2.9860
H10	2.8223	4.0788	2.8694	2.1792	1.1038	2.1161	2.7414	4.7216	3.0666		1.7729	2.3696	3.7206	2.6057
H11	3.4710	4.5681	3.9149	2.1464	1.0918	2.0623	2.6736	5.4025	2.4552	1.7729		2.8886	3.5813	3.0564
H12	2.7467	4.0629	2.2552	2.7991	2.0194	0.9772	4.1516	4.4687	3.1379	2.3696	2.8886		4.8918	4.3960
H13	2.8470	2.7224	4.0129	2.1115	3.4061	4.5818	1.0192	3.6352	2.4027	3.7206	3.5813	4.8918		1.6644
H14	2.8141	3.2417	3.6246	2.1138	2.7831	4.1475	1.0212	4.0285	2.9860	2.6057	3.0564	4.3960	1.6644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	113.254	C1	C4	C5	110.201
C1	C4	N7	113.580	C1	C4	H9	106.493
O2	C1	O3	122.314	O2	C1	C4	112.258
O3	C1	C4	125.420	C4	C5	O6	113.118
C4	C5	H10	109.135	C4	C5	H11	107.297
C4	N7	H13	113.696	C4	N7	H14	113.766
C5	C4	N7	110.560	C5	C4	H9	107.607
C5	O6	H12	111.418	O6	C5	H10	111.472
O6	C5	H11	107.889	N7	C4	H9	108.125
H10	C5	H11	107.695	H13	N7	H14	109.318

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3LYP/CEP-121G

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	-0.003
2	O	-0.359
3	O	-0.176
4	C	0.011
5	C	-0.236
6	O	-0.449
7	N	-0.573
8	H	0.379
9	H	0.185
10	H	0.125
11	H	0.178
12	H	0.359
13	H	0.291
14	H	0.268

	x	y	z	Total
	3.171	1.018	0.979	3.471
CHELPG
AIM
ESP

	x	y	z
x	8.161	0.066	-0.355
y	0.066	8.356	-0.299
z	-0.355	-0.299	6.315

<r²>	180.734
(<r²>)^1/2	13.444

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)