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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	-186.500580
Energy at 298.15K	-186.501521
HF Energy	-186.500580
Nuclear repulsion energy	60.936144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3724	3724	10.44
2	A'	1894	1894	71.94
3	A'	1479	1479	2.85
4	A'	1087	1087	74.69
5	A'	548	548	18.76
6	A"	559	559	80.47

Atom	x (Å)	y (Å)
C1	0.000	0.491
O2	-1.097	-0.363
O3	1.184	0.158
H4	-0.700	-1.308

	C1	O2	O3	H4
C1		1.3903	1.2304	1.9312
O2	1.3903		2.3398	1.0250
O3	1.2304	2.3398		2.3879
H4	1.9312	1.0250	2.3879

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

using model chemistry: M06-2X/STO-3G

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	-186.507936
Energy at 298.15K	-186.508921
HF Energy	-186.507936
Nuclear repulsion energy	60.658333

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3870	7.03
2	A'	1941	1941	31.82
3	A'	1381	1381	106.75
4	A'	1133	1133	53.01
5	A'	577	577	0.96
6	A"	595	595	62.51

Atom	x (Å)	y (Å)
C1	0.000	0.460
O2	-0.971	-0.558
O3	1.202	0.219
H4	-1.851	-0.051

	C1	O2	O3	H4
C1		1.4063	1.2260	1.9203
O2	1.4063		2.3076	1.0159
O3	1.2260	2.3076		3.0652
H4	1.9203	1.0159	3.0652

Number	Element	Mulliken
1	C	0.178
2	O	-0.216
3	O	-0.172
4	H	0.210

	x	y	z	Total
	-0.300	-1.533	0.000	1.562
CHELPG
AIM
ESP

<r²>	35.061
(<r²>)^1/2	5.921

Number	Element	Mulliken
1	C	0.150
2	O	-0.214
3	O	-0.161
4	H	0.225