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	hartrees
Energy at 0K	-303.110966
Energy at 298.15K	-303.114152
HF Energy	-303.110966
Nuclear repulsion energy	164.087450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3699	3549	104.80
2	A'	3024	2901	41.45
3	A'	1889	1812	215.22
4	A'	1834	1760	110.38
5	A'	1402	1345	334.65
6	A'	1353	1298	15.70
7	A'	1235	1185	11.66
8	A'	901	864	46.85
9	A'	695	666	15.22
10	A'	506	485	5.47
11	A'	281	269	36.63
12	A"	1029	987	3.23
13	A"	705	677	79.83
14	A"	586	562	25.65
15	A"	172	165	26.60

Atom	x (Å)	y (Å)
C1	-0.743	-0.753
C2	0.000	0.581
O3	-0.142	-1.791
O4	-0.578	1.627
O5	1.319	0.441
H6	-1.841	-0.678
H7	1.502	-0.513

	C1	C2	O3	O4	O5	H6	H7
C1		1.5269	1.1994	2.3852	2.3822	1.1005	2.2578
C2	1.5269		2.3762	1.1945	1.3265	2.2301	1.8585
O3	1.1994	2.3762		3.4451	2.6669	2.0310	2.0822
O4	2.3852	1.1945	3.4451		2.2373	2.6278	2.9841
O5	2.3822	1.3265	2.6669	2.2373		3.3518	0.9709
H6	1.1005	2.2301	2.0310	2.6278	3.3518		3.3470
H7	2.2578	1.8585	2.0822	2.9841	0.9709	3.3470

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.959	C1	C2	O5	113.018
C2	C1	O3	120.817	C2	C1	H6	115.199
C2	O5	H7	106.968	O3	C1	H6	123.984
O4	C2	O5	125.023

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

using model chemistry: mPW1PW91/cc-pVTZ

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	0.143
2	C	0.233
3	O	-0.235
4	O	-0.258
5	O	-0.191
6	H	0.090
7	H	0.218

	x	y	z	Total
	-0.270	-1.886	0.000	1.906
CHELPG
AIM
ESP

	x	y	z
x	5.121	-0.606	0.000
y	-0.606	5.744	0.000
z	0.000	0.000	2.777

<r²>	98.366
(<r²>)^1/2	9.918