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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	-189.129066
Energy at 298.15K	-189.130122
HF Energy	-189.129066
Nuclear repulsion energy	62.537204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3383	3370	9.17
2	A'	1785	1778	264.57
3	A'	1259	1254	4.84
4	A'	1000	996	114.84
5	A'	571	569	25.85
6	A"	590	588	97.45

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.072	-0.359
O3	1.168	0.187
H4	-0.765	-1.301

	C1	O2	O3	H4
C1		1.3410	1.1962	1.9072
O2	1.3410		2.3058	0.9906
O3	1.1962	2.3058		2.4393
H4	1.9072	0.9906	2.4393

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

using model chemistry: BLYP/6-311G**

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	-189.131529
Energy at 298.15K	-189.132563
HF Energy	-189.131529
Nuclear repulsion energy	62.176376

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3645	81.51
2	A'	1814	1807	176.58
3	A'	1201	1196	207.68
4	A'	1008	1004	77.33
5	A'	592	590	5.86
6	A"	540	538	89.01

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-0.952	-0.558
O3	1.179	0.255
H4	-1.822	-0.117

	C1	O2	O3	H4
C1		1.3661	1.1912	1.9006
O2	1.3661		2.2805	0.9760
O3	1.1912	2.2805		3.0247
H4	1.9006	0.9760	3.0247

Number	Element	Mulliken
1	C	0.221
2	O	-0.236
3	O	-0.209
4	H	0.224

	x	y	z	Total
	-0.841	-1.727	0.000	1.921
CHELPG
AIM
ESP

	x	y	z
x	3.356	0.401	0.000
y	0.401	2.976	0.000
z	0.000	0.000	1.560

<r²>	35.360
(<r²>)^1/2	5.946