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	hartrees
Energy at 0K	-304.429850
Energy at 298.15K	-304.435495
HF Energy	-304.429850
Nuclear repulsion energy	179.895673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3615	73.92
2	A'	3723	3602	79.10
3	A'	3013	2915	31.25
4	A'	1800	1742	302.85
5	A'	1488	1439	11.52
6	A'	1460	1413	6.21
7	A'	1345	1301	116.89
8	A'	1290	1248	32.11
9	A'	1170	1132	136.05
10	A'	1105	1069	235.66
11	A'	857	830	37.35
12	A'	648	627	15.60
13	A'	471	456	24.03
14	A'	278	269	8.94
15	A"	3034	2935	11.09
16	A"	1254	1213	0.04
17	A"	1035	1002	1.98
18	A"	648	627	111.19
19	A"	508	492	10.47
20	A"	343	331	78.82
21	A"	95	92	9.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.594	-0.865	0.000
C2	0.000	0.523	0.000
O3	-0.936	1.488	0.000
O4	1.187	0.739	0.000
O5	0.407	-1.849	0.000
H6	-1.236	-0.964	0.881
H7	-1.236	-0.964	-0.881
H8	1.260	-1.391	0.000
H9	-0.481	2.343	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5099	2.3772	2.3965	1.4042	1.0948	1.0948	1.9268	3.2097
C2	1.5099		1.3442	1.2060	2.4075	2.1252	2.1252	2.2916	1.8822
O3	2.3772	1.3442		2.2510	3.5974	2.6221	2.6221	3.6206	0.9689
O4	2.3965	1.2060	2.2510		2.7035	3.0899	3.0899	2.1316	2.3137
O5	1.4042	2.4075	3.5974	2.7035		2.0644	2.0644	0.9678	4.2855
H6	1.0948	2.1252	2.6221	3.0899	2.0644		1.7618	2.6812	3.5045
H7	1.0948	2.1252	2.6221	3.0899	2.0644	1.7618		2.6812	3.5045
H8	1.9268	2.2916	3.6206	2.1316	0.9678	2.6812	2.6812		4.1199
H9	3.2097	1.8822	0.9689	2.3137	4.2855	3.5045	3.5045	4.1199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.674	C1	C2	O4	123.482
C1	O5	H8	107.205	C2	C1	O5	111.360
C2	C1	H6	108.303	C2	C1	H7	108.303
C2	O3	H9	107.820	O3	C2	O4	123.844
O5	C1	H6	110.791	O5	C1	H7	110.791
H6	C1	H7	107.146

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	0.156
2	C	0.437
3	O	-0.320
4	O	-0.630
5	O	-0.493
6	H	0.240
7	H	0.240
8	H	0.186
9	H	0.185

	x	y	z	Total
	-1.422	1.817	0.000	2.307
CHELPG
AIM
ESP

	x	y	z
x	6.359	-0.157	0.000
y	-0.157	6.630	0.000
z	0.000	0.000	4.403

<r²>	111.561
(<r²>)^1/2	10.562

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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