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	hartrees
Energy at 0K	-303.021940
Energy at 298.15K	-303.024991
HF Energy	-303.021940
Nuclear repulsion energy	159.863799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3444	73.56
2	A'	3103	2983	30.47
3	A'	1745	1677	149.94
4	A'	1678	1612	92.06
5	A'	1357	1305	10.18
6	A'	1271	1221	342.88
7	A'	1174	1129	6.00
8	A'	848	815	65.10
9	A'	662	636	11.33
10	A'	492	473	6.43
11	A'	274	263	36.72
12	A"	1001	962	8.73
13	A"	651	626	140.47
14	A"	565	543	49.09
15	A"	177	170	33.78

Atom	x (Å)	y (Å)
C1	-0.777	-0.745
C2	0.000	0.582
O3	-0.178	-1.833
O4	-0.569	1.675
O5	1.362	0.427
H6	-1.873	-0.646
H7	1.619	-0.527

	C1	C2	O3	O4	O5	H6	H7
C1		1.5377	1.2421	2.4287	2.4399	1.0997	2.4061
C2	1.5377		2.4213	1.2325	1.3711	2.2389	1.9621
O3	1.2421	2.4213		3.5295	2.7354	2.0691	2.2214
O4	2.4287	1.2325	3.5295		2.2995	2.6612	3.1043
O5	2.4399	1.3711	2.7354	2.2995		3.4082	0.9883
H6	1.0997	2.2389	2.0691	2.6612	3.4082		3.4934
H7	2.4061	1.9621	2.2214	3.1043	0.9883	3.4934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.115	C1	C2	O5	113.904
C2	C1	O3	120.784	C2	C1	H6	115.178
C2	O5	H7	111.506	O3	C1	H6	124.038
O4	C2	O5	123.981

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

using model chemistry: B3LYP/LANL2DZ

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	-0.070
2	C	0.240
3	O	-0.199
4	O	-0.206
5	O	-0.396
6	H	0.230
7	H	0.400

	x	y	z	Total
	-0.641	-2.253	0.000	2.342
CHELPG
AIM
ESP

	x	y	z
x	4.585	-0.950	0.000
y	-0.950	5.623	0.000
z	0.000	0.000	1.975

<r²>	103.223
(<r²>)^1/2	10.160