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	hartrees
Energy at 0K	-304.286009
Energy at 298.15K	-304.291539
HF Energy	-304.286009
Nuclear repulsion energy	179.536703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3538	52.72
2	A'	3666	3520	67.13
3	A'	3019	2900	30.43
4	A'	1839	1766	262.53
5	A'	1527	1467	5.66
6	A'	1495	1435	22.80
7	A'	1378	1323	136.80
8	A'	1314	1262	26.25
9	A'	1196	1148	153.38
10	A'	1128	1083	205.36
11	A'	863	829	39.37
12	A'	650	624	18.08
13	A'	473	454	26.58
14	A'	287	276	8.50
15	A"	3041	2920	28.02
16	A"	1252	1203	0.68
17	A"	1053	1011	1.12
18	A"	674	647	141.73
19	A"	507	487	3.66
20	A"	309	296	78.37
21	A"	54	52	16.64

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	-0.867	0.000
C2	0.000	0.523	0.000
O3	-0.927	1.499	0.000
O4	1.197	0.726	0.000
O5	0.397	-1.849	0.000
H6	-1.255	-0.960	0.883
H7	-1.255	-0.960	-0.883
H8	1.246	-1.368	0.000
H9	-0.444	2.347	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5165	2.3880	2.4050	1.4027	1.1007	1.1007	1.9171	3.2187
C2	1.5165		1.3456	1.2136	2.4046	2.1341	2.1341	2.2641	1.8775
O3	2.3880	1.3456		2.2595	3.5996	2.6330	2.6330	3.5964	0.9761
O4	2.4050	1.2136	2.2595		2.6953	3.1035	3.1035	2.0937	2.3068
O5	1.4027	2.4046	3.5996	2.6953		2.0739	2.0739	0.9750	4.2793
H6	1.1007	2.1341	2.6330	3.1035	2.0739		1.7669	2.6833	3.5178
H7	1.1007	2.1341	2.6330	3.1035	2.0739	1.7669		2.6833	3.5178
H8	1.9171	2.2641	3.5964	2.0937	0.9750	2.6833	2.6833		4.0810
H9	3.2187	1.8775	0.9761	2.3068	4.2793	3.5178	3.5178	4.0810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.961	C1	C2	O4	123.126
C1	O5	H8	106.068	C2	C1	O5	110.860
C2	C1	H6	108.213	C2	C1	H7	108.213
C2	O3	H9	106.849	O3	C2	O4	123.913
O5	C1	H6	111.310	O5	C1	H7	111.310
H6	C1	H7	106.767

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)

using model chemistry: B3LYP/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	-0.068
2	C	0.533
3	O	-0.552
4	O	-0.464
5	O	-0.621
6	H	0.170
7	H	0.170
8	H	0.412
9	H	0.419

	x	y	z	Total
	-1.144	2.099	0.000	2.391
CHELPG
AIM
ESP

	x	y	z
x	5.158	-0.121	0.000
y	-0.121	5.143	0.000
z	0.000	0.000	2.964

<r²>	111.136
(<r²>)^1/2	10.542

All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)