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	hartrees
Energy at 0K	-303.191948
Energy at 298.15K	-303.195062
HF Energy	-303.191948
Nuclear repulsion energy	163.049858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3528	99.11
2	A'	3005	2901	39.78
3	A'	1846	1782	221.68
4	A'	1799	1737	108.96
5	A'	1361	1313	147.14
6	A'	1356	1310	205.36
7	A'	1201	1159	2.25
8	A'	872	842	51.94
9	A'	686	662	14.68
10	A'	500	483	6.10
11	A'	279	269	34.27
12	A"	1001	967	2.80
13	A"	674	651	85.50
14	A"	567	547	42.92
15	A"	164	159	29.33

Atom	x (Å)	y (Å)
C1	-0.747	-0.761
C2	0.000	0.583
O3	-0.149	-1.805
O4	-0.584	1.629
O5	1.330	0.457
H6	-1.846	-0.682
H7	1.546	-0.494

	C1	C2	O3	O4	O5	H6	H7
C1		1.5373	1.2036	2.3957	2.4082	1.1014	2.3088
C2	1.5373		2.3924	1.1986	1.3364	2.2375	1.8839
O3	1.2036	2.3924		3.4619	2.7027	2.0350	2.1429
O4	2.3957	1.1986	3.4619		2.2449	2.6334	3.0074
O5	2.4082	1.3364	2.7027	2.2449		3.3743	0.9748
H6	1.1014	2.2375	2.0350	2.6334	3.3743		3.3971
H7	2.3088	1.8839	2.1429	3.0074	0.9748	3.3971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.761	C1	C2	O5	113.682
C2	C1	O3	121.100	C2	C1	H6	114.984
C2	O5	H7	108.182	O3	C1	H6	123.917
O4	C2	O5	124.558

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

using model chemistry: B3LYP/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	0.127
2	C	0.235
3	O	-0.272
4	O	-0.269
5	O	-0.240
6	H	0.124
7	H	0.294

	x	y	z	Total
	-0.324	-1.994	0.000	2.020
CHELPG
AIM
ESP

	x	y	z
x	5.220	-0.776	0.000
y	-0.776	5.901	0.000
z	0.000	0.000	2.722

<r²>	100.035
(<r²>)^1/2	10.002