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	hartrees
Energy at 0K	-398.545399
Energy at 298.15K	-398.555157
HF Energy	-398.545399
Nuclear repulsion energy	323.031217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3641	3599	54.79
2	A	3626	3585	66.08
3	A	3526	3486	5.75
4	A	3427	3388	1.57
5	A	3060	3025	15.35
6	A	2989	2955	11.61
7	A	2920	2886	54.29
8	A	1728	1708	267.02
9	A	1618	1600	37.50
10	A	1449	1432	4.37
11	A	1381	1366	34.96
12	A	1342	1326	2.60
13	A	1337	1322	20.07
14	A	1322	1307	42.81
15	A	1263	1248	10.55
16	A	1198	1185	12.55
17	A	1148	1135	5.22
18	A	1116	1103	165.37
19	A	1095	1082	67.75
20	A	1059	1047	116.14
21	A	992	981	36.91
22	A	962	951	1.75
23	A	825	816	151.68
24	A	785	776	38.61
25	A	712	704	20.62
26	A	613	606	92.63
27	A	562	556	7.56
28	A	536	530	193.79
29	A	494	489	17.23
30	A	433	428	10.05
31	A	286	282	4.34
32	A	279	275	23.76
33	A	262	259	19.21
34	A	204	202	3.62
35	A	152	150	4.57
36	A	29	28	1.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.801	-0.539	0.010
O2	2.085	-0.330	-0.377
O3	0.433	-1.567	0.563
C4	-0.093	0.675	-0.307
C5	-1.530	0.428	0.189
O6	-2.133	-0.714	-0.393
N7	0.413	1.942	0.231
H8	2.601	-1.128	-0.147
H9	-0.129	0.762	-1.408
H10	-1.525	0.369	1.298
H11	-2.134	1.303	-0.094
H12	-1.684	-1.497	-0.028
H13	1.313	2.198	-0.179
H14	0.527	1.901	1.247

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3570	1.2241	1.5404	2.5303	2.9670	2.5209	1.9009	2.1370	2.8094	3.4666	2.6633	2.7913	2.7491
O2	1.3570		2.2678	2.3990	3.7369	4.2354	2.8856	0.9783	2.6745	4.0404	4.5325	3.9603	2.6512	3.1686
O3	1.2241	2.2678		2.4618	2.8240	2.8683	3.5250	2.3236	3.1022	2.8498	3.9063	2.1986	3.9377	3.5363
C4	1.5404	2.3990	2.4618		1.5410	2.4701	1.4662	3.2457	1.1052	2.1727	2.1463	2.7072	2.0765	2.0738
C5	2.5303	3.7369	2.8240	1.5410		1.4165	2.4638	4.4279	2.1514	1.1097	1.1003	1.9438	3.3695	2.7426
O6	2.9670	4.2354	2.8683	2.4701	1.4165		3.7318	4.7593	2.6883	2.0974	2.0390	0.9743	4.5169	4.0749
N7	2.5209	2.8856	3.5250	1.4662	2.4638	3.7318		3.7892	2.0910	2.7148	2.6457	4.0364	1.0215	1.0231
H8	1.9009	0.9783	2.3236	3.2457	4.4279	4.7593	3.7892		3.5518	4.6212	5.3233	4.3026	3.5676	3.9267
H9	2.1370	2.6745	3.1022	1.1052	2.1514	2.6883	2.0910	3.5518		3.0701	2.4578	3.0701	2.3774	2.9624
H10	2.8094	4.0404	2.8498	2.1727	1.1097	2.0974	2.7148	4.6212	3.0701		1.7834	2.2947	3.6855	2.5620
H11	3.4666	4.5325	3.9063	2.1463	1.1003	2.0390	2.6457	5.3233	2.4578	1.7834		2.8374	3.5620	3.0393
H12	2.6633	3.9603	2.1986	2.7072	1.9438	0.9743	4.0364	4.3026	3.0701	2.2947	2.8374		4.7603	4.2501
H13	2.7913	2.6512	3.9377	2.0765	3.3695	4.5169	1.0215	3.5676	2.3774	3.6855	3.5620	4.7603		1.6547
H14	2.7491	3.1686	3.5363	2.0738	2.7426	4.0749	1.0231	3.9267	2.9624	2.5620	3.0393	4.2501	1.6547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	107.872	C1	C4	C5	110.400
C1	C4	N7	113.931	C1	C4	H9	106.599
O2	C1	O3	122.867	O2	C1	C4	111.631
O3	C1	C4	125.490	C4	C5	O6	113.204
C4	C5	H10	109.017	C4	C5	H11	107.527
C4	N7	H13	111.929	C4	N7	H14	111.592
C5	C4	N7	110.005	C5	C4	H9	107.642
C5	O6	H12	107.338	O6	C5	H10	111.681
O6	C5	H11	107.562	N7	C4	H9	107.993
H10	C5	H11	107.606	H13	N7	H14	108.058

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: PBEPBE/6-31+G**

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	0.395
2	O	-0.399
3	O	-0.462
4	C	-0.266
5	C	-0.160
6	O	-0.456
7	N	-0.527
8	H	0.365
9	H	0.208
10	H	0.152
11	H	0.179
12	H	0.361
13	H	0.312
14	H	0.298

	x	y	z	Total
	3.248	0.624	0.661	3.373
CHELPG
AIM
ESP

	x	y	z
x	9.769	-0.062	-0.300
y	-0.062	9.785	-0.211
z	-0.300	-0.211	7.307

<r²>	219.156
(<r²>)^1/2	14.804

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)