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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	-189.101889
Energy at 298.15K	-189.102983
HF Energy	-189.101889
Nuclear repulsion energy	63.561960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3671	3508	44.74
2	A'	1930	1844	376.56
3	A'	1306	1248	0.64
4	A'	1119	1069	196.08
5	A'	616	588	38.32
6	A"	569	544	116.25

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.054	-0.356
O3	1.148	0.186
H4	-0.758	-1.284

	C1	O2	O3	H4
C1		1.3202	1.1762	1.8831
O2	1.3202		2.2676	0.9739
O3	1.1762	2.2676		2.4075
H4	1.8831	0.9739	2.4075

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

using model chemistry: M06-2X/aug-cc-pVTZ

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	-189.104174
Energy at 298.15K	-189.105261
HF Energy	-189.104174
Nuclear repulsion energy	63.305862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3848	3677	158.02
2	A'	1968	1881	279.30
3	A'	1250	1195	271.11
4	A'	1119	1070	64.66
5	A'	633	605	3.84
6	A"	550	526	87.55

Atom	x (Å)	y (Å)
C1	0.000	0.406
O2	-0.936	-0.545
O3	1.162	0.256
H4	-1.806	-0.130

	C1	O2	O3	H4
C1		1.3339	1.1713	1.8834
O2	1.3339		2.2454	0.9635
O3	1.1713	2.2454		2.9923
H4	1.8834	0.9635	2.9923

Number	Element	Mulliken
1	C	0.182
2	O	-0.193
3	O	-0.255
4	H	0.266

	x	y	z	Total
	-1.102	-1.618	0.000	1.958
CHELPG
AIM
ESP

	x	y	z
x	3.874	0.099	0.000
y	0.099	3.391	-0.000
z	0.000	-0.000	2.379

<r²>	34.689
(<r²>)^1/2	5.890