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	hartrees
Energy at 0K	-303.960639
Energy at 298.15K	-303.966264
HF Energy	-303.960639
Nuclear repulsion energy	180.524606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3561	68.04
2	A	3714	3530	79.23
3	A	3071	2919	23.61
4	A	3043	2892	28.41
5	A	1876	1783	277.98
6	A	1527	1451	4.38
7	A	1512	1437	18.92
8	A	1397	1328	167.60
9	A	1322	1257	19.24
10	A	1258	1196	0.81
11	A	1217	1157	138.69
12	A	1165	1108	211.50
13	A	1054	1002	1.61
14	A	882	838	42.98
15	A	681	647	145.47
16	A	660	627	19.32
17	A	511	486	3.63
18	A	480	456	29.11
19	A	329	313	82.89
20	A	290	275	8.82
21	A	74	70	14.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.742	-0.749	0.004
C2	0.512	0.091	0.000
O3	1.633	-0.636	-0.002
O4	0.490	1.301	0.001
O5	-1.875	0.059	-0.005
H6	-0.714	-1.412	-0.875
H7	-0.714	-1.400	0.891
H8	-1.546	0.975	0.007
H9	2.374	-0.006	-0.003

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5089	2.3775	2.3918	1.3923	1.1005	1.1009	1.9025	3.2035
C2	1.5089		1.3365	1.2103	2.3869	2.1273	2.1261	2.2397	1.8654
O3	2.3775	1.3365		2.2493	3.5764	2.6213	2.6253	3.5641	0.9728
O4	2.3918	1.2103	2.2493		2.6711	3.0946	3.0885	2.0622	2.2937
O5	1.3923	2.3869	3.5764	2.6711		2.0664	2.0687	0.9726	4.2500
H6	1.1005	2.1273	2.6213	3.0946	2.0664		1.7657	2.6769	3.5033
H7	1.1009	2.1261	2.6253	3.0885	2.0687	1.7657		2.6671	3.5048
H8	1.9025	2.2397	3.5641	2.0622	0.9726	2.6769	2.6671		4.0417
H9	3.2035	1.8654	0.9728	2.2937	4.2500	3.5033	3.5048	4.0417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	113.206	C1	C2	O4	122.807
C1	O5	H8	105.747	C2	C1	O5	110.652
C2	C1	H6	108.205	C2	C1	H7	108.091
C2	O3	H9	106.699	O3	C2	O4	123.987
O5	C1	H6	111.446	O5	C1	H7	111.609
H6	C1	H7	106.661

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

using model chemistry: PBE1PBE/6-31G*

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	-0.126
2	C	0.540
3	O	-0.567
4	O	-0.472
5	O	-0.635
6	H	0.198
7	H	0.197
8	H	0.429
9	H	0.436

	x	y	z	Total
	2.326	-0.768	0.023	2.450
CHELPG
AIM
ESP

	x	y	z
x	5.072	-0.108	-0.001
y	-0.108	5.073	0.000
z	-0.001	0.000	2.972

<r²>	109.937
(<r²>)^1/2	10.485

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

using model chemistry: PBE1PBE/6-31G*

States and conformations

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