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	hartrees
Energy at 0K	-301.276817
Energy at 298.15K	-301.280120
HF Energy	-301.276817
Nuclear repulsion energy	162.512509

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3395	3248	75.26
2	A'	3104	2970	34.65
3	A'	1858	1778	118.67
4	A'	1737	1662	44.24
5	A'	1369	1309	119.68
6	A'	1350	1292	265.79
7	A'	1196	1145	1.18
8	A'	863	826	46.57
9	A'	687	657	11.73
10	A'	498	476	2.78
11	A'	305	292	39.88
12	A"	1060	1014	7.54
13	A"	744	712	133.57
14	A"	606	580	24.39
15	A"	237	226	19.27

Atom	x (Å)	y (Å)
C1	-0.781	-0.716
C2	0.000	0.590
O3	-0.176	-1.785
O4	-0.519	1.687
O5	1.333	0.348
H6	-1.868	-0.605
H7	1.453	-0.646

	C1	C2	O3	O4	O5	H6	H7
C1		1.5210	1.2285	2.4173	2.3662	1.0924	2.2350
C2	1.5210		2.3806	1.2145	1.3542	2.2171	1.9072
O3	1.2285	2.3806		3.4890	2.6121	2.0628	1.9870
O4	2.4173	1.2145	3.4890		2.2854	2.6596	3.0553
O5	2.3662	1.3542	2.6121	2.2854		3.3393	1.0015
H6	1.0924	2.2171	2.0628	2.6596	3.3393		3.3209
H7	2.2350	1.9072	1.9870	3.0553	1.0015	3.3209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	123.790	C1	C2	O5	110.629
C2	C1	O3	119.579	C2	C1	H6	115.079
C2	O5	H7	107.167	O3	C1	H6	125.342
O4	C2	O5	125.581

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

using model chemistry: B1B95/3-21G

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	0.177
2	C	0.618
3	O	-0.412
4	O	-0.453
5	O	-0.571
6	H	0.248
7	H	0.393

	x	y	z	Total
	-0.775	-2.176	0.000	2.310
CHELPG
AIM
ESP

	x	y	z
x	4.119	-0.818	0.000
y	-0.818	4.765	0.000
z	0.000	0.000	1.476

<r²>	99.255
(<r²>)^1/2	9.963