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	hartrees
Energy at 0K	-303.092497
Energy at 298.15K	-303.095602
HF Energy	-303.092497
Nuclear repulsion energy	162.538968

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3668	3537	101.71
2	A'	3036	2928	34.36
3	A'	1848	1782	225.50
4	A'	1799	1735	117.39
5	A'	1369	1320	321.38
6	A'	1349	1301	31.53
7	A'	1209	1166	9.35
8	A'	882	850	51.40
9	A'	681	657	14.62
10	A'	499	481	6.39
11	A'	280	270	34.31
12	A"	1003	967	3.44
13	A"	677	653	88.73
14	A"	566	546	41.69
15	A"	165	159	31.07

Atom	x (Å)	y (Å)
C1	-0.750	-0.760
C2	0.000	0.580
O3	-0.145	-1.810
O4	-0.589	1.634
O5	1.333	0.458
H6	-1.850	-0.685
H7	1.553	-0.495

	C1	C2	O3	O4	O5	H6	H7
C1		1.5354	1.2123	2.3992	2.4120	1.1029	2.3181
C2	1.5354		2.3946	1.2072	1.3383	2.2416	1.8887
O3	1.2123	2.3946		3.4727	2.7062	2.0432	2.1476
O4	2.3992	1.2072	3.4727		2.2530	2.6403	3.0197
O5	2.4120	1.3383	2.7062	2.2530		3.3818	0.9772
H6	1.1029	2.2416	2.0432	2.6403	3.3818		3.4086
H7	2.3181	1.8887	2.1476	3.0197	0.9772	3.4086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.584	C1	C2	O5	113.967
C2	C1	O3	120.814	C2	C1	H6	115.363
C2	O5	H7	108.299	O3	C1	H6	123.823
O4	C2	O5	124.449

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

using model chemistry: B3LYP/6-31+G**

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	0.269
2	C	0.410
3	O	-0.369
4	O	-0.419
5	O	-0.427
6	H	0.165
7	H	0.371

	x	y	z	Total
	-0.329	-2.006	0.000	2.033
CHELPG
AIM
ESP

	x	y	z
x	5.473	-0.763	0.000
y	-0.763	6.315	0.000
z	0.000	0.000	2.943

<r²>	100.535
(<r²>)^1/2	10.027