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	hartrees
Energy at 0K	-303.086108
Energy at 298.15K	-303.089262
HF Energy	-303.086108
Nuclear repulsion energy	164.110709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3542	112.56
2	A'	3038	2907	37.08
3	A'	1893	1812	229.82
4	A'	1841	1761	122.18
5	A'	1387	1327	320.00
6	A'	1360	1301	28.72
7	A'	1220	1167	11.75
8	A'	895	857	48.19
9	A'	691	661	15.15
10	A'	505	483	5.84
11	A'	282	269	35.60
12	A"	1007	963	3.27
13	A"	688	659	90.59
14	A"	574	550	38.48
15	A"	169	162	28.96

Atom	x (Å)	y (Å)
C1	-0.745	-0.754
C2	0.000	0.581
O3	-0.142	-1.789
O4	-0.577	1.626
O5	1.319	0.442
H6	-1.842	-0.683
H7	1.512	-0.510

	C1	C2	O3	O4	O5	H6	H7
C1		1.5292	1.1984	2.3857	2.3854	1.0989	2.2707
C2	1.5292		2.3749	1.1931	1.3259	2.2340	1.8647
O3	1.1984	2.3749		3.4427	2.6668	2.0284	2.0912
O4	2.3857	1.1931	3.4427		2.2346	2.6325	2.9873
O5	2.3854	1.3259	2.6668	2.2346		3.3547	0.9712
H6	1.0989	2.2340	2.0284	2.6325	3.3547		3.3586
H7	2.2707	1.8647	2.0912	2.9873	0.9712	3.3586

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.922	C1	C2	O5	113.140
C2	C1	O3	120.592	C2	C1	H6	115.458
C2	O5	H7	107.530	O3	C1	H6	123.950
O4	C2	O5	124.939

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

using model chemistry: B1B95/TZVP

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	0.131
2	C	0.231
3	O	-0.275
4	O	-0.271
5	O	-0.239
6	H	0.124
7	H	0.299

	x	y	z	Total
	-0.375	-2.025	0.000	2.060
CHELPG
AIM
ESP

	x	y	z
x	5.088	-0.780	0.000
y	-0.780	5.778	0.000
z	0.000	0.000	2.662

<r²>	98.649
(<r²>)^1/2	9.932