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	hartrees
Energy at 0K	-303.018011
Energy at 298.15K	-303.021017
HF Energy	-303.018011
Nuclear repulsion energy	162.093148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3501	80.05
2	A'	2929	2887	58.43
3	A'	1786	1760	207.18
4	A'	1735	1710	80.35
5	A'	1328	1309	1.06
6	A'	1315	1296	325.38
7	A'	1157	1140	0.34
8	A'	838	826	52.09
9	A'	667	657	12.12
10	A'	480	473	5.81
11	A'	259	255	33.55
12	A"	968	954	2.31
13	A"	679	669	85.13
14	A"	544	536	29.51
15	A"	153	151	26.67

Atom	x (Å)	y (Å)
C1	-0.750	-0.763
C2	0.000	0.587
O3	-0.154	-1.817
O4	-0.583	1.642
O5	1.340	0.456
H6	-1.854	-0.678
H7	1.535	-0.504

	C1	C2	O3	O4	O5	H6	H7
C1		1.5440	1.2111	2.4109	2.4194	1.1076	2.2999
C2	1.5440		2.4090	1.2060	1.3464	2.2448	1.8832
O3	1.2111	2.4090		3.4861	2.7203	2.0465	2.1399
O4	2.4109	1.2060	3.4861		2.2598	2.6459	3.0157
O5	2.4194	1.3464	2.7203	2.2598		3.3898	0.9795
H6	1.1076	2.2448	2.0465	2.6459	3.3898		3.3941
H7	2.2999	1.8832	2.1399	3.0157	0.9795	3.3941

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.012	C1	C2	O5	113.485
C2	C1	O3	121.468	C2	C1	H6	114.682
C2	O5	H7	107.072	O3	C1	H6	123.850
O4	C2	O5	124.503

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

using model chemistry: B97D3/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	0.116
2	C	0.193
3	O	-0.247
4	O	-0.243
5	O	-0.210
6	H	0.107
7	H	0.284

	x	y	z	Total
	-0.268	-1.915	0.000	1.934
CHELPG
AIM
ESP

	x	y	z
x	5.480	-0.728	0.000
y	-0.728	6.127	0.000
z	0.000	0.000	2.750

<r²>	100.844
(<r²>)^1/2	10.042