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	hartrees
Energy at 0K	-304.252529
Energy at 298.15K	-304.258069
HF Energy	-304.252529
Nuclear repulsion energy	180.391925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3615	47.18
2	A'	3729	3590	51.41
3	A'	3023	2910	33.29
4	A'	1840	1771	300.79
5	A'	1504	1448	6.35
6	A'	1486	1430	21.20
7	A'	1373	1321	130.71
8	A'	1304	1255	39.48
9	A'	1201	1156	147.77
10	A'	1139	1096	231.18
11	A'	870	838	45.28
12	A'	657	632	18.62
13	A'	477	459	28.51
14	A'	285	274	8.77
15	A"	3047	2934	24.81
16	A"	1254	1208	0.51
17	A"	1046	1007	2.02
18	A"	684	658	154.74
19	A"	512	493	5.26
20	A"	294	283	91.30
21	A"	50	49	21.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.598	-0.863	0.000
C2	0.000	0.522	0.000
O3	-0.925	1.488	0.000
O4	1.188	0.728	0.000
O5	0.399	-1.841	0.000
H6	-1.245	-0.958	0.882
H7	-1.245	-0.958	-0.882
H8	1.248	-1.379	0.000
H9	-0.462	2.338	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5080	2.3740	2.3920	1.3963	1.0983	1.0983	1.9170	3.2039
C2	1.5080		1.3382	1.2059	2.3961	2.1252	2.1252	2.2740	1.8742
O3	2.3740	1.3382		2.2457	3.5831	2.6198	2.6198	3.5983	0.9679
O4	2.3920	1.2059	2.2457		2.6881	3.0889	3.0889	2.1085	2.3048
O5	1.3963	2.3961	3.5831	2.6881		2.0642	2.0642	0.9672	4.2668
H6	1.0983	2.1252	2.6198	3.0889	2.0642		1.7645	2.6783	3.5005
H7	1.0983	2.1252	2.6198	3.0889	2.0642	1.7645		2.6783	3.5005
H8	1.9170	2.2740	3.5983	2.1085	0.9672	2.6783	2.6783		4.0917
H9	3.2039	1.8742	0.9679	2.3048	4.2668	3.5005	3.5005	4.0917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.906	C1	C2	O4	123.233
C1	O5	H8	106.996	C2	C1	O5	111.119
C2	C1	H6	108.227	C2	C1	H7	108.227
C2	O3	H9	107.639	O3	C2	O4	123.861
O5	C1	H6	111.110	O5	C1	H7	111.110
H6	C1	H7	106.883

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

using model chemistry: B3PW91/6-311G*

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	-0.214
2	C	0.342
3	O	-0.494
4	O	-0.355
5	O	-0.572
6	H	0.238
7	H	0.238
8	H	0.404
9	H	0.413

	x	y	z	Total
	-1.119	2.172	0.000	2.443
CHELPG
AIM
ESP

	x	y	z
x	5.273	-0.091	0.000
y	-0.091	5.238	0.000
z	0.000	0.000	3.108

<r²>	110.535
(<r²>)^1/2	10.514

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

using model chemistry: B3PW91/6-311G*

States and conformations

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