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	hartrees
Energy at 0K	-304.429850
Energy at 298.15K	-304.435502
HF Energy	-304.429850
Nuclear repulsion energy	179.880449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3610	73.82
2	A'	3718	3597	79.19
3	A'	3010	2912	31.43
4	A'	1800	1742	303.13
5	A'	1489	1441	11.32
6	A'	1460	1412	6.70
7	A'	1345	1301	115.87
8	A'	1291	1249	30.94
9	A'	1169	1131	132.70
10	A'	1107	1071	241.50
11	A'	856	828	37.15
12	A'	647	626	15.46
13	A'	471	456	24.01
14	A'	277	268	9.06
15	A"	3030	2932	11.30
16	A"	1255	1215	0.04
17	A"	1036	1002	1.95
18	A"	650	628	111.76
19	A"	510	494	9.98
20	A"	344	333	78.58
21	A"	97	94	9.13

Atom	x (Å)	y (Å)	z (Å)
C1	-0.586	-0.869	0.000
C2	0.000	0.528	0.000
O3	-0.945	1.480	0.000
O4	1.184	0.747	0.000
O5	0.413	-1.848	0.000
H6	-1.230	-0.966	0.880
H7	-1.230	-0.966	-0.880
H8	1.269	-1.401	0.000
H9	-0.513	2.346	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5153	2.3759	2.3969	1.3994	1.0951	1.0951	1.9300	3.2153
C2	1.5153		1.3407	1.2040	2.4124	2.1266	2.1266	2.3092	1.8881
O3	2.3759	1.3407		2.2511	3.5945	2.6151	2.6151	3.6329	0.9675
O4	2.3969	1.2040	2.2511		2.7074	3.0886	3.0886	2.1498	2.3310
O5	1.3994	2.4124	3.5945	2.7074		2.0629	2.0629	0.9655	4.2949
H6	1.0951	2.1266	2.6151	3.0886	2.0629		1.7603	2.6854	3.5010
H7	1.0951	2.1266	2.6151	3.0886	2.0629	1.7603		2.6854	3.5010
H8	1.9300	2.3092	3.6329	2.1498	0.9655	2.6854	2.6854		4.1486
H9	3.2153	1.8881	0.9675	2.3310	4.2949	3.5010	3.5010	4.1486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.446	C1	C2	O4	123.229
C1	O5	H8	107.983	C2	C1	O5	111.654
C2	C1	H6	108.022	C2	C1	H7	108.022
C2	O3	H9	108.695	O3	C2	O4	124.325
O5	C1	H6	110.991	O5	C1	H7	110.991
H6	C1	H7	106.974

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

using model chemistry: B3LYPultrafine/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	0.155
2	C	0.438
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
	-1.420	1.813	0.000	2.303
CHELPG
AIM
ESP

	x	y	z
x	6.362	-0.157	0.000
y	-0.157	6.632	0.000
z	0.000	0.000	4.404

<r²>	111.581
(<r²>)^1/2	10.563

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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