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	hartrees
Energy at 0K	-303.019547
Energy at 298.15K	-303.022770
HF Energy	-303.019547
Nuclear repulsion energy	163.789347

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3498	115.73
2	A'	3036	2909	43.56
3	A'	1910	1830	193.02
4	A'	1842	1765	120.08
5	A'	1426	1367	342.30
6	A'	1336	1280	12.47
7	A'	1243	1191	11.29
8	A'	909	871	42.66
9	A'	696	667	15.17
10	A'	507	486	5.07
11	A'	287	275	37.35
12	A"	1024	981	2.35
13	A"	721	691	80.71
14	A"	591	566	25.42
15	A"	187	179	23.49

Atom	x (Å)	y (Å)
C1	-0.748	-0.748
C2	0.000	0.583
O3	-0.140	-1.789
O4	-0.569	1.640
O5	1.320	0.425
H6	-1.856	-0.673
H7	1.468	-0.542

	C1	C2	O3	O4	O5	H6	H7
C1		1.5271	1.2058	2.3940	2.3772	1.1103	2.2262
C2	1.5271		2.3766	1.1998	1.3292	2.2413	1.8498
O3	1.2058	2.3766		3.4553	2.6517	2.0469	2.0355
O4	2.3940	1.1998	3.4553		2.2460	2.6463	2.9850
O5	2.3772	1.3292	2.6517	2.2460		3.3601	0.9777
H6	1.1103	2.2413	2.0469	2.6463	3.3601		3.3270
H7	2.2262	1.8498	2.0355	2.9850	0.9777	3.3270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.324	C1	C2	O5	112.483
C2	C1	O3	120.374	C2	C1	H6	115.476
C2	O5	H7	105.607	O3	C1	H6	124.150
O4	C2	O5	125.193

All results from a given calculation for CHOCOOH (oxo acetic acid)

using model chemistry: mPW1PW91/cc-pVDZ

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	0.168
2	C	0.149
3	O	-0.191
4	O	-0.211
5	O	-0.141
6	H	0.056
7	H	0.169

	x	y	z	Total
	-0.327	-1.903	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	4.671	-0.657	0.000
y	-0.657	5.137	0.000
z	0.000	0.000	2.146

<r²>	98.274
(<r²>)^1/2	9.913