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	hartrees
Energy at 0K	-398.665288
Energy at 298.15K	-398.675175
HF Energy	-398.665288
Nuclear repulsion energy	323.190113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3706	3549	8.99
2	A	3634	3480	31.29
3	A	3616	3463	55.42
4	A	3582	3431	3.45
5	A	3176	3042	17.69
6	A	3074	2944	11.82
7	A	3014	2887	56.92
8	A	1727	1654	213.30
9	A	1714	1642	27.50
10	A	1544	1479	2.63
11	A	1435	1374	21.43
12	A	1402	1342	20.87
13	A	1401	1342	3.21
14	A	1375	1317	70.75
15	A	1340	1283	5.87
16	A	1251	1198	16.66
17	A	1199	1148	11.56
18	A	1170	1120	20.38
19	A	1138	1090	225.06
20	A	1065	1020	42.21
21	A	1024	981	114.34
22	A	996	953	6.01
23	A	813	779	24.73
24	A	728	697	40.52
25	A	654	626	174.05
26	A	624	597	317.96
27	A	580	555	143.44
28	A	574	550	118.94
29	A	520	498	25.79
30	A	435	416	9.80
31	A	310	297	10.05
32	A	286	274	7.36
33	A	258	247	36.22
34	A	220	211	9.73
35	A	163	156	3.57
36	A	26	25	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.765	-0.556	0.007
O2	2.073	-0.391	-0.351
O3	0.348	-1.581	0.547
C4	-0.072	0.680	-0.311
C5	-1.506	0.481	0.190
O6	-2.134	-0.669	-0.384
N7	0.490	1.925	0.222
H8	2.625	-1.174	-0.147
H9	-0.108	0.763	-1.404
H10	-1.496	0.434	1.291
H11	-2.081	1.362	-0.099
H12	-1.738	-1.488	-0.034
H13	1.372	2.193	-0.207
H14	0.579	1.934	1.236

	C1	O2	O3	C4	C5	O6	N7	H8	H9	H10	H11	H12	H13	H14
C1		1.3664	1.2316	1.5267	2.5036	2.9273	2.5048	1.9663	2.1198	2.7823	3.4335	2.6710	2.8232	2.7832
O2	1.3664		2.2803	2.3988	3.7240	4.2163	2.8633	0.9793	2.6830	4.0150	4.5162	3.9782	2.6816	3.1880
O3	1.2316	2.2803		2.4552	2.7961	2.8032	3.5239	2.4153	3.0839	2.8315	3.8701	2.1669	3.9828	3.5902
C4	1.5267	2.3988	2.4552		1.5322	2.4647	1.4658	3.2777	1.0966	2.1576	2.1318	2.7481	2.0943	2.0955
C5	2.5036	3.7240	2.7961	1.5322		1.4304	2.4641	4.4636	2.1395	1.1020	1.0906	1.9953	3.3728	2.7486
O6	2.9273	4.2163	2.8032	2.4647	1.4304		3.7388	4.7916	2.6822	2.1052	2.0508	0.9751	4.5292	4.0941
N7	2.5048	2.8633	3.5239	1.4658	2.4641	3.7388		3.7811	2.0857	2.7037	2.6520	4.0836	1.0168	1.0183
H8	1.9663	0.9793	2.4153	3.2777	4.4636	4.7916	3.7811		3.5781	4.6520	5.3463	4.3755	3.5931	3.9705
H9	2.1198	2.6830	3.0839	1.0966	2.1395	2.6822	2.0857	3.5781		3.0496	2.4403	3.0985	2.3809	2.9689
H10	2.7823	4.0150	2.8315	2.1576	1.1020	2.1052	2.7037	4.6520	3.0496		1.7707	2.3476	3.6830	2.5609
H11	3.4335	4.5162	3.8701	2.1318	1.0906	2.0508	2.6520	5.3463	2.4403	1.7707		2.8709	3.5540	3.0312
H12	2.6710	3.9782	2.1669	2.7481	1.9953	0.9751	4.0836	4.3755	3.0985	2.3476	2.8709		4.8220	4.3236
H13	2.8232	2.6816	3.9828	2.0943	3.3728	4.5292	1.0168	3.5931	2.3809	3.6830	3.5540	4.8220		1.6670
H14	2.7832	3.1880	3.5902	2.0955	2.7486	4.0941	1.0183	3.9705	2.9689	2.5609	3.0312	4.3236	1.6670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	H8	112.872	C1	C4	C5	109.859
C1	C4	N7	113.634	C1	C4	H9	106.664
O2	C1	O3	122.648	O2	C1	C4	111.900
O3	C1	C4	125.436	C4	C5	O6	112.558
C4	C5	H10	108.886	C4	C5	H11	107.545
C4	N7	H13	113.811	C4	N7	H14	113.814
C5	C4	N7	110.533	C5	C4	H9	107.800
C5	O6	H12	110.667	O6	C5	H10	111.811
O6	C5	H11	108.123	N7	C4	H9	108.103
H10	C5	H11	107.714	H13	N7	H14	109.998

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)

using model chemistry: B3PW91/6-31G

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	0.522
2	O	-0.568
3	O	-0.449
4	C	-0.118
5	C	-0.056
6	O	-0.631
7	N	-0.711
8	H	0.404
9	H	0.231
10	H	0.146
11	H	0.202
12	H	0.395
13	H	0.324
14	H	0.308

	x	y	z	Total
	3.755	0.691	0.902	3.923
CHELPG
AIM
ESP

	x	y	z
x	7.435	0.346	-0.123
y	0.346	7.436	-0.136
z	-0.123	-0.136	5.161

<r²>	218.831
(<r²>)^1/2	14.793

All results from a given calculation for HO2CCHNH2CH2OH (Serine)

using model chemistry: B3PW91/6-31G

States and conformations

All results from a given calculation for HO₂CCHNH₂CH₂OH (Serine)