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	hartrees
Energy at 0K	-60.432728
Energy at 298.15K	-60.435790
HF Energy	-60.432728
Nuclear repulsion energy	86.848917

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3640	3529	76.95
2	A'	3014	2922	49.56
3	A'	1821	1765	185.70
4	A'	1762	1708	131.64
5	A'	1379	1336	359.19
6	A'	1341	1300	28.18
7	A'	1200	1163	0.82
8	A'	864	838	48.74
9	A'	672	652	16.27
10	A'	487	472	5.68
11	A'	277	269	33.66
12	A"	983	953	2.71
13	A"	670	650	91.82
14	A"	553	536	37.87
15	A"	164	159	27.52

Atom	x (Å)	y (Å)
C1	-0.758	-0.765
C2	0.000	0.590
O3	-0.149	-1.820
O4	-0.585	1.651
O5	1.343	0.450
H6	-1.861	-0.689
H7	1.534	-0.511

	C1	C2	O3	O4	O5	H6	H7
C1		1.5531	1.2178	2.4228	2.4271	1.1060	2.3061
C2	1.5531		2.4146	1.2114	1.3500	2.2585	1.8883
O3	1.2178	2.4146		3.4983	2.7163	2.0522	2.1318
O4	2.4228	1.2114	3.4983		2.2708	2.6658	3.0272
O5	2.4271	1.3500	2.7163	2.2708		3.4006	0.9803
H6	1.1060	2.2585	2.0522	2.6658	3.4006		3.4000
H7	2.3061	1.8883	2.1318	3.0272	0.9803	3.4000

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.932	C1	C2	O5	113.270
C2	C1	O3	120.770	C2	C1	H6	115.256
C2	O5	H7	107.196	O3	C1	H6	123.973
O4	C2	O5	124.798

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

using model chemistry: B3LYP/CEP-121G*

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	0.010
2	C	0.272
3	O	-0.247
4	O	-0.235
5	O	-0.401
6	H	0.164
7	H	0.436

	x	y	z	Total
	-0.378	-2.033	0.000	2.068
CHELPG
AIM
ESP

	x	y	z
x	5.119	-0.723	0.000
y	-0.723	5.723	0.000
z	0.000	0.000	2.581

<r²>	81.421
(<r²>)^1/2	9.023