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	hartrees
Energy at 0K	-302.379410
Energy at 298.15K	-302.382574
HF Energy	-301.530042
Nuclear repulsion energy	162.384136

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3754	3621	102.26
2	A'	3076	2967	27.68
3	A'	1884	1817	190.68
4	A'	1811	1747	119.34
5	A'	1417	1367	322.44
6	A'	1357	1309	21.62
7	A'	1249	1205	6.63
8	A'	901	869	53.17
9	A'	688	663	16.76
10	A'	514	496	6.99
11	A'	282	272	31.41
12	A"	1020	984	4.03
13	A"	660	636	60.42
14	A"	583	562	50.80
15	A"	169	163	28.02

Atom	x (Å)	y (Å)
C1	-0.752	-0.760
C2	0.000	0.580
O3	-0.149	-1.813
O4	-0.586	1.633
O5	1.338	0.461
H6	-1.858	-0.682
H7	1.547	-0.488

	C1	C2	O3	O4	O5	H6	H7
C1		1.5368	1.2132	2.3993	2.4200	1.1086	2.3152
C2	1.5368		2.3978	1.2053	1.3428	2.2459	1.8804
O3	1.2132	2.3978		3.4740	2.7167	2.0491	2.1523
O4	2.3993	1.2053	3.4740		2.2528	2.6416	3.0088
O5	2.4200	1.3428	2.7167	2.2528		3.3935	0.9721
H6	1.1086	2.2459	2.0491	2.6416	3.3935		3.4105
H7	2.3152	1.8804	2.1523	3.0088	0.9721	3.4105

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.615	C1	C2	O5	114.195
C2	C1	O3	120.913	C2	C1	H6	115.243
C2	O5	H7	107.558	O3	C1	H6	123.844
O4	C2	O5	124.190

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

using model chemistry: CCD/aug-cc-pVDZ

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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