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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	-189.103561
Energy at 298.15K	-189.104656
HF Energy	-189.103561
Nuclear repulsion energy	63.591423

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3682	3682	45.15
2	A'	1937	1937	367.61
3	A'	1312	1312	0.60
4	A'	1122	1122	193.01
5	A'	616	616	37.85
6	A"	575	575	117.56

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.053	-0.356
O3	1.148	0.187
H4	-0.757	-1.283

	C1	O2	O3	H4
C1		1.3201	1.1753	1.8823
O2	1.3201		2.2666	0.9733
O3	1.1753	2.2666		2.4060
H4	1.8823	0.9733	2.4060

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

using model chemistry: M06-2X/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	-189.105835
Energy at 298.15K	-189.106935
HF Energy	-189.105835
Nuclear repulsion energy	63.340717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3859	3859	154.05
2	A'	1974	1974	265.56
3	A'	1256	1256	269.85
4	A'	1124	1124	65.91
5	A'	637	637	3.50
6	A"	570	570	90.76

Atom	x (Å)	y (Å)
C1	0.000	0.407
O2	-0.935	-0.544
O3	1.161	0.256
H4	-1.804	-0.129

	C1	O2	O3	H4
C1		1.3338	1.1705	1.8818
O2	1.3338		2.2435	0.9629
O3	1.1705	2.2435		2.9895
H4	1.8818	0.9629	2.9895

Number	Element	Mulliken
1	C	0.229
2	O	-0.261
3	O	-0.204
4	H	0.236

	x	y	z	Total
	-1.076	-1.672	0.000	1.989
CHELPG
AIM
ESP

	x	y	z
x	3.592	0.116	0.000
y	0.116	3.016	0.000
z	0.000	0.000	2.014

<r²>	34.587
(<r²>)^1/2	5.881