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	hartrees
Energy at 0K	-304.351775
Energy at 298.15K	-304.357399
HF Energy	-304.351775
Nuclear repulsion energy	179.296715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3740	3630	74.07
2	A'	3719	3609	77.37
3	A'	3019	2930	31.74
4	A'	1797	1744	297.93
5	A'	1468	1424	9.55
6	A'	1453	1410	6.29
7	A'	1341	1302	112.49
8	A'	1276	1239	42.52
9	A'	1174	1140	129.20
10	A'	1109	1076	229.58
11	A'	860	835	33.94
12	A'	642	623	15.25
13	A'	469	455	25.28
14	A'	275	267	9.28
15	A"	3049	2959	11.66
16	A"	1240	1204	0.09
17	A"	1028	997	1.75
18	A"	647	628	114.82
19	A"	512	497	7.75
20	A"	333	323	75.39
21	A"	93	91	10.57

Atom	x (Å)	y (Å)	z (Å)
C1	-0.598	-0.866	0.000
C2	0.000	0.523	0.000
O3	-0.937	1.494	0.000
O4	1.194	0.739	0.000
O5	0.405	-1.854	0.000
H6	-1.244	-0.966	0.888
H7	-1.244	-0.966	-0.888
H8	1.259	-1.392	0.000
H9	-0.475	2.348	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5126	2.3836	2.4053	1.4081	1.1029	1.1029	1.9301	3.2160
C2	1.5126		1.3487	1.2129	2.4116	2.1342	2.1342	2.2919	1.8851
O3	2.3836	1.3487		2.2604	3.6064	2.6328	2.6328	3.6259	0.9714
O4	2.4053	1.2129	2.2604		2.7100	3.1044	3.1044	2.1317	2.3177
O5	1.4081	2.4116	3.6064	2.7100		2.0730	2.0730	0.9709	4.2928
H6	1.1029	2.1342	2.6328	3.1044	2.0730		1.7768	2.6898	3.5159
H7	1.1029	2.1342	2.6328	3.1044	2.0730	1.7768		2.6898	3.5159
H8	1.9301	2.2919	3.6259	2.1317	0.9709	2.6898	2.6898		4.1218
H9	3.2160	1.8851	0.9714	2.3177	4.2928	3.5159	3.5159	4.1218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.697	C1	C2	O4	123.525
C1	O5	H8	107.011	C2	C1	O5	111.272
C2	C1	H6	108.352	C2	C1	H7	108.352
C2	O3	H9	107.562	O3	C2	O4	123.778
O5	C1	H6	110.708	O5	C1	H7	110.708
H6	C1	H7	107.318

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

using model chemistry: B3LYP/aug-cc-pVDZ

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	1.081
2	C	0.548
3	O	-0.393
4	O	-0.522
5	O	-0.483
6	H	-0.240
7	H	-0.240
8	H	0.116
9	H	0.133

	x	y	z	Total
	-1.437	1.821	0.000	2.320
CHELPG
AIM
ESP

	x	y	z
x	6.386	-0.143	0.000
y	-0.143	6.643	0.000
z	0.000	0.000	4.381

<r²>	112.167
(<r²>)^1/2	10.591

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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