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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	-188.216920
Energy at 298.15K	-188.218083
HF Energy	-188.216920
Nuclear repulsion energy	64.404670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4017	3641	94.99
2	A'	2053	1861	495.05
3	A'	1414	1282	3.69
4	A'	1217	1103	244.76
5	A'	672	609	47.74
6	A"	614	556	150.33

Atom	x (Å)	y (Å)
C1	0.000	0.466
O2	-1.053	-0.343
O3	1.141	0.149
H4	-0.707	-1.236

	C1	O2	O3	H4
C1		1.3277	1.1844	1.8429
O2	1.3277		2.2482	0.9570
O3	1.1844	2.2482		2.3096
H4	1.8429	0.9570	2.3096

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

using model chemistry: HF/Def2TZVPP

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	-188.217900
Energy at 298.15K	-188.219024
HF Energy	-188.217900
Nuclear repulsion energy	64.184177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4144	3757	172.39
2	A'	2100	1904	389.83
3	A'	1372	1244	335.44
4	A'	1197	1085	52.91
5	A'	693	629	6.00
6	A"	542	491	93.53

Atom	x (Å)	y (Å)
C1	0.000	0.396
O2	-0.923	-0.534
O3	1.146	0.255
H4	-1.781	-0.143

	C1	O2	O3	H4
C1		1.3104	1.1547	1.8603
O2	1.3104		2.2145	0.9422
O3	1.1547	2.2145		2.9534
H4	1.8603	0.9422	2.9534

Number	Element	Mulliken
1	C	0.434
2	O	-0.339
3	O	-0.342
4	H	0.247

	x	y	z	Total
	-1.365	-1.546	0.000	2.062
CHELPG
AIM
ESP

	x	y	z
x	3.174	0.083	0.000
y	0.083	2.570	0.000
z	0.000	0.000	1.840

<r²>	34.020
(<r²>)^1/2	5.833