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	hartrees
Energy at 0K	-302.485210
Energy at 298.15K	-302.490856
HF Energy	-302.485210
Nuclear repulsion energy	178.092351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3518	3375	30.60
2	A'	3425	3286	38.23
3	A'	3032	2909	21.40
4	A'	1774	1702	160.14
5	A'	1547	1484	13.78
6	A'	1484	1424	51.94
7	A'	1387	1330	105.52
8	A'	1321	1267	39.05
9	A'	1133	1087	183.89
10	A'	1059	1016	147.31
11	A'	846	812	44.70
12	A'	641	615	16.39
13	A'	465	446	32.34
14	A'	268	257	10.84
15	A"	3054	2930	24.40
16	A"	1236	1185	2.83
17	A"	1069	1026	2.09
18	A"	668	641	175.56
19	A"	522	501	10.04
20	A"	368	353	94.62
21	A"	99	95	13.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.628	-0.858	0.000
C2	0.000	0.516	0.000
O3	-0.930	1.511	0.000
O4	1.216	0.701	0.000
O5	0.405	-1.854	0.000
H6	-1.275	-0.936	0.885
H7	-1.275	-0.936	-0.885
H8	1.260	-1.335	0.000
H9	-0.472	2.395	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5111	2.3880	2.4145	1.4352	1.0997	1.0997	1.9472	3.2564
C2	1.5111		1.3613	1.2295	2.4050	2.1263	2.1263	2.2398	1.9366
O3	2.3880	1.3613		2.2928	3.6202	2.6253	2.6253	3.5910	0.9952
O4	2.4145	1.2295	2.2928		2.6809	3.1098	3.1098	2.0373	2.3906
O5	1.4352	2.4050	3.6202	2.6809		2.1098	2.1098	0.9997	4.3384
H6	1.0997	2.1263	2.6253	3.1098	2.1098		1.7708	2.7149	3.5390
H7	1.0997	2.1263	2.6253	3.1098	2.1098	1.7708		2.7149	3.5390
H8	1.9472	2.2398	3.5910	2.0373	0.9997	2.7149	2.7149		4.1125
H9	3.2564	1.9366	0.9952	2.3906	4.3384	3.5390	3.5390	4.1125

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.375	C1	C2	O4	123.204
C1	O5	H8	104.785	C2	C1	O5	109.401
C2	C1	H6	108.023	C2	C1	H7	108.023
C2	O3	H9	109.550	O3	C2	O4	124.420
O5	C1	H6	111.992	O5	C1	H7	111.992
H6	C1	H7	107.249

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

using model chemistry: B3PW91/3-21G*

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	-0.212
2	C	0.583
3	O	-0.561
4	O	-0.482
5	O	-0.575
6	H	0.247
7	H	0.247
8	H	0.362
9	H	0.389

	x	y	z	Total
	-1.048	2.592	0.000	2.796
CHELPG
AIM
ESP

	x	y	z
x	4.799	-0.164	0.000
y	-0.164	4.737	0.000
z	0.000	0.000	2.352

<r²>	112.070
(<r²>)^1/2	10.586

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

using model chemistry: B3PW91/3-21G*

States and conformations

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