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	hartrees
Energy at 0K	-304.209961
Energy at 298.15K	-304.215583
HF Energy	-304.209961
Nuclear repulsion energy	180.502607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3752	3558	68.08
2	A'	3723	3530	78.01
3	A'	3050	2892	28.66
4	A'	1874	1778	278.84
5	A'	1530	1451	4.97
6	A'	1513	1435	18.10
7	A'	1396	1324	163.96
8	A'	1324	1255	21.74
9	A'	1217	1154	139.95
10	A'	1162	1102	213.01
11	A'	881	836	42.37
12	A'	660	626	19.33
13	A'	480	455	28.80
14	A'	289	274	8.70
15	A"	3078	2919	24.25
16	A"	1261	1196	0.68
17	A"	1057	1002	1.63
18	A"	682	647	146.80
19	A"	513	486	3.54
20	A"	328	311	84.25
21	A"	72	68	14.83

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	-0.862	0.000
C2	0.000	0.520	0.000
O3	-0.914	1.495	0.000
O4	1.194	0.713	0.000
O5	0.389	-1.836	0.000
H6	-1.256	-0.952	0.882
H7	-1.256	-0.952	-0.882
H8	1.233	-1.355	0.000
H9	-0.428	2.337	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5089	2.3770	2.3923	1.3934	1.0990	1.0990	1.9045	3.2037
C2	1.5089		1.3371	1.2097	2.3879	2.1263	2.1263	2.2433	1.8669
O3	2.3770	1.3371		2.2491	3.5774	2.6234	2.6234	3.5681	0.9719
O4	2.3923	1.2097	2.2491		2.6732	3.0908	3.0908	2.0676	2.2957
O5	1.3934	2.3879	3.5774	2.6732		2.0659	2.0659	0.9715	4.2524
H6	1.0990	2.1263	2.6234	3.0908	2.0659		1.7641	2.6713	3.5040
H7	1.0990	2.1263	2.6234	3.0908	2.0659	1.7641		2.6713	3.5040
H8	1.9045	2.2433	3.5681	2.0676	0.9715	2.6713	2.6713		4.0479
H9	3.2037	1.8669	0.9719	2.2957	4.2524	3.5040	3.5040	4.0479

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	113.136	C1	C2	O4	122.899
C1	O5	H8	105.900	C2	C1	O5	110.658
C2	C1	H6	108.209	C2	C1	H7	108.209
C2	O3	H9	106.841	O3	C2	O4	123.965
O5	C1	H6	111.421	O5	C1	H7	111.421
H6	C1	H7	106.758

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

using model chemistry: mPW1PW91/6-31G*

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	-0.122
2	C	0.548
3	O	-0.571
4	O	-0.478
5	O	-0.638
6	H	0.197
7	H	0.197
8	H	0.430
9	H	0.436

	x	y	z	Total
	-1.178	2.145	0.000	2.447
CHELPG
AIM
ESP

	x	y	z
x	5.096	-0.102	0.000
y	-0.102	5.011	0.000
z	0.000	0.000	2.961

<r²>	109.962
(<r²>)^1/2	10.486

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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