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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C1	¹A
1	2	yes	CS	¹A^'

	hartrees
Energy at 0K	-603.920291
Energy at 298.15K
HF Energy	-603.920291
Nuclear repulsion energy	99.499242

Atom	x (Å)	y (Å)	z (Å)
Cl1	-0.151	-0.559	0.021
O2	1.523	0.393	-0.113
O3	-1.382	0.681	-0.028
H4	1.435	0.910	0.781

	Cl1	O2	O3	H4
Cl1		1.9302	1.7482	2.2911
O2	1.9302		2.9206	1.0365
O3	1.7482	2.9206		2.9403
H4	2.2911	1.0365	2.9403

Number	Element	Mulliken
1	Cl	0.128
2	O	-0.151
3	O	-0.158
4	H	0.181

All results from a given calculation for HOClO (Chlorous acid)

using model chemistry: B1B95/STO-3G

States and conformations

Conformer 1 (C1)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-603.933110
Energy at 298.15K	-603.935400
HF Energy	-603.933110
Nuclear repulsion energy	103.893226

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2234	1973	23.65
2	A'	1488	1314	239.27
3	A'	865	764	11.75
4	A'	641	566	11.25
5	A'	638	564	1.29
6	A"	1085	958	76.35

Atom	x (Å)	y (Å)
Cl1	0.000	0.747
O2	-1.138	-0.718
O3	1.138	-0.718
H4	-0.000	-1.213

	Cl1	O2	O3	H4
Cl1		1.8548	1.8547	1.9596
O2	1.8548		2.2764	1.2411
O3	1.8547	2.2764		1.2413
H4	1.9596	1.2411	1.2413

	x	y	z	Total
	1.007	0.132	1.133	1.522
CHELPG
AIM
ESP

<r²>	61.156
(<r²>)^1/2	7.820

<r²>	53.204
(<r²>)^1/2	7.294