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	hartrees
Energy at 0K	-304.024265
Energy at 298.15K	-304.029853
HF Energy	-304.024265
Nuclear repulsion energy	178.500172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3595	55.11
2	A'	3566	3544	75.93
3	A'	2941	2923	34.74
4	A'	1740	1729	265.29
5	A'	1417	1408	5.01
6	A'	1402	1393	15.44
7	A'	1307	1299	119.09
8	A'	1233	1225	28.18
9	A'	1132	1125	92.30
10	A'	1081	1075	241.92
11	A'	840	835	34.29
12	A'	621	617	11.41
13	A'	456	453	27.26
14	A'	268	266	9.98
15	A"	2970	2952	11.54
16	A"	1192	1185	0.49
17	A"	985	979	1.32
18	A"	636	633	104.53
19	A"	497	494	3.13
20	A"	365	363	67.96
21	A"	101	101	7.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	-0.865	0.000
C2	0.000	0.522	0.000
O3	-0.932	1.510	0.000
O4	1.208	0.723	0.000
O5	0.395	-1.858	0.000
H6	-1.263	-0.961	0.894
H7	-1.263	-0.961	-0.894
H8	1.247	-1.369	0.000
H9	-0.438	2.357	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5147	2.3967	2.4129	1.4125	1.1119	1.1119	1.9233	3.2270
C2	1.5147		1.3580	1.2244	2.4127	2.1435	2.1435	2.2651	1.8869
O3	2.3967	1.3580		2.2796	3.6201	2.6485	2.6485	3.6104	0.9811
O4	2.4129	1.2244	2.2796		2.7060	3.1211	3.1211	2.0923	2.3192
O5	1.4125	2.4127	3.6201	2.7060		2.0869	2.0869	0.9822	4.2971
H6	1.1119	2.1435	2.6485	3.1211	2.0869		1.7876	2.6959	3.5346
H7	1.1119	2.1435	2.6485	3.1211	2.0869	1.7876		2.6959	3.5346
H8	1.9233	2.2651	3.6104	2.0923	0.9822	2.6959	2.6959		4.0895
H9	3.2270	1.8869	0.9811	2.3192	4.2971	3.5346	3.5346	4.0895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.972	C1	C2	O4	123.156
C1	O5	H8	105.448	C2	C1	O5	110.975
C2	C1	H6	108.408	C2	C1	H7	108.408
C2	O3	H9	106.437	O3	C2	O4	123.872
O5	C1	H6	110.959	O5	C1	H7	110.959
H6	C1	H7	106.993

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

using model chemistry: PBEPBE/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	0.894
2	C	0.592
3	O	-0.407
4	O	-0.531
5	O	-0.489
6	H	-0.174
7	H	-0.174
8	H	0.138
9	H	0.152

	x	y	z	Total
	-1.391	1.858	0.000	2.321
CHELPG
AIM
ESP

	x	y	z
x	6.723	-0.157	0.000
y	-0.157	7.184	0.000
z	0.000	0.000	4.589

<r²>	112.727
(<r²>)^1/2	10.617

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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