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

	hartrees
Energy at 0K	-188.067379
Energy at 298.15K	-188.068464
HF Energy	-188.067379
Nuclear repulsion energy	62.643738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3943	3550	102.19
2	A'	1912	1722	505.37
3	A'	1354	1219	15.18
4	A'	1118	1006	289.22
5	A'	620	558	67.67
6	A"	562	506	273.94

Atom	x (Å)	y (Å)
C1	0.000	0.438
O2	-1.060	-0.373
O3	1.172	0.209
H4	-0.895	-1.319

	C1	O2	O3	H4
C1		1.3348	1.1944	1.9719
O2	1.3348		2.3067	0.9605
O3	1.1944	2.3067		2.5702
H4	1.9719	0.9605	2.5702

All results from a given calculation for HOCO (Hydrocarboxyl radical)

using model chemistry: HF/SDD

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	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	-188.070177
Energy at 298.15K	-188.071236
HF Energy	-188.070177
Nuclear repulsion energy	62.499577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4077	3671	172.33
2	A'	1985	1788	360.82
3	A'	1269	1143	327.07
4	A'	1115	1004	110.59
5	A'	648	584	9.54
6	A"	512	461	174.07

Atom	x (Å)	y (Å)
C1	0.000	0.402
O2	-0.948	-0.557
O3	1.179	0.286
H4	-1.848	-0.243

	C1	O2	O3	H4
C1		1.3490	1.1850	1.9576
O2	1.3490		2.2890	0.9533
O3	1.1850	2.2890		3.0737
H4	1.9576	0.9533	3.0737

Number	Element	Mulliken
1	C	0.474
2	O	-0.568
3	O	-0.345
4	H	0.439

	x	y	z	Total
	-1.409	-1.852	0.000	2.327
CHELPG
AIM
ESP

	x	y	z
x	2.989	0.174	0.000
y	0.174	2.148	0.000
z	0.000	0.000	1.195

<r²>	36.027
(<r²>)^1/2	6.002