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	hartrees
Energy at 0K	-302.268578
Energy at 298.15K	-302.274156
HF Energy	-302.268578
Nuclear repulsion energy	176.678995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3334	3304	10.65
2	A'	3214	3185	39.45
3	A'	2930	2903	28.31
4	A'	1698	1683	125.06
5	A'	1504	1491	8.92
6	A'	1453	1440	83.26
7	A'	1349	1336	83.63
8	A'	1279	1267	29.77
9	A'	1083	1073	159.36
10	A'	1018	1009	137.73
11	A'	816	809	39.59
12	A'	616	611	11.86
13	A'	449	444	32.93
14	A'	266	264	10.15
15	A"	2942	2915	32.46
16	A"	1188	1177	5.04
17	A"	1036	1026	0.96
18	A"	655	649	152.29
19	A"	506	501	4.40
20	A"	379	376	77.53
21	A"	97	96	10.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.638	-0.863	0.000
C2	0.000	0.518	0.000
O3	-0.933	1.529	0.000
O4	1.231	0.693	0.000
O5	0.403	-1.866	0.000
H6	-1.295	-0.934	0.892
H7	-1.295	-0.934	-0.892
H8	1.255	-1.311	0.000
H9	-0.438	2.409	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5216	2.4103	2.4319	1.4451	1.1104	1.1104	1.9451	3.2790
C2	1.5216		1.3757	1.2432	2.4177	2.1407	2.1407	2.2181	1.9415
O3	2.4103	1.3757		2.3199	3.6481	2.6445	2.6445	3.5849	1.0105
O4	2.4319	1.2432	2.3199		2.6894	3.1344	3.1344	2.0039	2.3941
O5	1.4451	2.4177	3.6481	2.6894		2.1324	2.1324	1.0170	4.3573
H6	1.1104	2.1407	2.6445	3.1344	2.1324		1.7842	2.7279	3.5653
H7	1.1104	2.1407	2.6445	3.1344	2.1324	1.7842		2.7279	3.5653
H8	1.9451	2.2181	3.5849	2.0039	1.0170	2.7279	2.7279		4.0874
H9	3.2790	1.9415	1.0105	2.3941	4.3573	3.5653	3.5653	4.0874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.492	C1	C2	O4	122.873
C1	O5	H8	102.995	C2	C1	O5	109.139
C2	C1	H6	107.827	C2	C1	H7	107.827
C2	O3	H9	107.929	O3	C2	O4	124.636
O5	C1	H6	112.462	O5	C1	H7	112.462
H6	C1	H7	106.917

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

using model chemistry: PBEPBE/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	-0.219
2	C	0.517
3	O	-0.504
4	O	-0.440
5	O	-0.528
6	H	0.234
7	H	0.234
8	H	0.338
9	H	0.369

	x	y	z	Total
	-0.958	2.622	0.000	2.791
CHELPG
AIM
ESP

	x	y	z
x	5.022	-0.189	0.000
y	-0.189	5.216	0.000
z	0.000	0.000	2.432

<r²>	113.339
(<r²>)^1/2	10.646

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

using model chemistry: PBEPBE/3-21G

States and conformations

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