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	hartrees
Energy at 0K	-302.525685
Energy at 298.15K	-302.531164
HF Energy	-302.525685
Nuclear repulsion energy	175.706416

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3269	4.61
2	A'	3197	3180	28.12
3	A'	2926	2910	30.32
4	A'	1676	1667	121.89
5	A'	1516	1508	8.24
6	A'	1444	1436	87.76
7	A'	1334	1327	60.66
8	A'	1283	1276	26.64
9	A'	1064	1058	176.00
10	A'	987	982	122.54
11	A'	796	792	35.20
12	A'	608	605	11.33
13	A'	442	439	29.03
14	A'	265	264	9.42
15	A"	2933	2917	37.54
16	A"	1190	1183	4.37
17	A"	1038	1032	0.64
18	A"	648	644	144.09
19	A"	499	496	5.83
20	A"	347	345	73.36
21	A"	82	81	11.50

Atom	x (Å)	y (Å)	z (Å)
C1	-0.629	-0.872	0.000
C2	0.000	0.523	0.000
O3	-0.957	1.525	0.000
O4	1.228	0.721	0.000
O5	0.421	-1.881	0.000
H6	-1.282	-0.951	0.891
H7	-1.282	-0.951	-0.891
H8	1.277	-1.332	0.000
H9	-0.475	2.415	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5305	2.4192	2.4463	1.4561	1.1080	1.1080	1.9604	3.2909
C2	1.5305		1.3851	1.2436	2.4412	2.1478	2.1478	2.2524	1.9505
O3	2.4192	1.3851		2.3279	3.6742	2.6516	2.6516	3.6265	1.0127
O4	2.4463	1.2436	2.3279		2.7245	3.1449	3.1449	2.0535	2.4019
O5	1.4561	2.4412	3.6742	2.7245		2.1352	2.1352	1.0172	4.3889
H6	1.1080	2.1478	2.6516	3.1449	2.1352		1.7826	2.7364	3.5749
H7	1.1080	2.1478	2.6516	3.1449	2.1352	1.7826		2.7364	3.5749
H8	1.9604	2.2524	3.6265	2.0535	1.0172	2.7364	2.7364		4.1365
H9	3.2909	1.9505	1.0127	2.4019	4.3889	3.5749	3.5749	4.1365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.047	C1	C2	O4	123.392
C1	O5	H8	103.437	C2	C1	O5	109.627
C2	C1	H6	107.907	C2	C1	H7	107.907
C2	O3	H9	107.863	O3	C2	O4	124.561
O5	C1	H6	112.055	O5	C1	H7	112.055
H6	C1	H7	107.109

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

using model chemistry: BLYP/3-21G

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	-0.167
2	C	0.517
3	O	-0.491
4	O	-0.435
5	O	-0.515
6	H	0.208
7	H	0.208
8	H	0.324
9	H	0.352

	x	y	z	Total
	-0.937	2.493	0.000	2.663
CHELPG
AIM
ESP

	x	y	z
x	5.044	-0.218	0.000
y	-0.218	5.282	0.000
z	0.000	0.000	2.414

<r²>	114.673
(<r²>)^1/2	10.709

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

using model chemistry: BLYP/3-21G

States and conformations

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