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	hartrees
Energy at 0K	-304.286006
Energy at 298.15K	-304.291531
HF Energy	-304.286006
Nuclear repulsion energy	179.532037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3528	52.73
2	A'	3664	3510	67.11
3	A'	3019	2893	30.37
4	A'	1839	1762	262.47
5	A'	1527	1463	5.63
6	A'	1495	1432	23.12
7	A'	1378	1320	136.60
8	A'	1315	1259	25.56
9	A'	1196	1145	153.29
10	A'	1128	1081	206.15
11	A'	863	827	39.26
12	A'	650	623	18.08
13	A'	473	453	26.55
14	A'	287	275	8.44
15	A"	3041	2913	27.97
16	A"	1253	1200	0.68
17	A"	1053	1009	1.11
18	A"	673	645	141.68
19	A"	507	485	3.73
20	A"	308	295	78.00
21	A"	53	50	16.91

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	-0.868	0.000
C2	0.000	0.523	0.000
O3	-0.927	1.499	0.000
O4	1.196	0.726	0.000
O5	0.398	-1.849	0.000
H6	-1.255	-0.961	0.883
H7	-1.255	-0.961	-0.883
H8	1.245	-1.367	0.000
H9	-0.444	2.347	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5164	2.3880	2.4051	1.4028	1.1006	1.1006	1.9164	3.2187
C2	1.5164		1.3458	1.2135	2.4047	2.1345	2.1345	2.2631	1.8774
O3	2.3880	1.3458		2.2596	3.5998	2.6336	2.6336	3.5956	0.9761
O4	2.4051	1.2135	2.2596		2.6956	3.1038	3.1038	2.0932	2.3065
O5	1.4028	2.4047	3.5998	2.6956		2.0736	2.0736	0.9750	4.2793
H6	1.1006	2.1345	2.6336	3.1038	2.0736		1.7669	2.6824	3.5183
H7	1.1006	2.1345	2.6336	3.1038	2.0736	1.7669		2.6824	3.5183
H8	1.9164	2.2631	3.5956	2.0932	0.9750	2.6824	2.6824		4.0800
H9	3.2187	1.8774	0.9761	2.3065	4.2793	3.5183	3.5183	4.0800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.956	C1	C2	O4	123.140
C1	O5	H8	106.001	C2	C1	O5	110.864
C2	C1	H6	108.242	C2	C1	H7	108.242
C2	O3	H9	106.830	O3	C2	O4	123.904
O5	C1	H6	111.277	O5	C1	H7	111.277
H6	C1	H7	106.776

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

using model chemistry: B3LYPultrafine/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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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
	-1.145	2.099	0.000	2.391
CHELPG
AIM
ESP

	x	y	z
x	5.158	-0.120	0.000
y	-0.120	5.144	0.000
z	0.000	0.000	2.964

<r²>	111.144
(<r²>)^1/2	10.542

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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