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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	-188.212790
Energy at 298.15K	-188.213959
HF Energy	-188.212790
Nuclear repulsion energy	64.444293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4027	4027	104.79
2	A'	2068	2068	524.15
3	A'	1418	1418	5.95
4	A'	1227	1227	241.28
5	A'	674	674	50.23
6	A"	620	620	153.24

Atom	x (Å)	y (Å)
C1	0.000	0.429
O2	-1.039	-0.360
O3	1.134	0.196
H4	-0.761	-1.268

	C1	O2	O3	H4
C1		1.3046	1.1577	1.8600
O2	1.3046		2.2428	0.9495
O3	1.1577	2.2428		2.3947
H4	1.8600	0.9495	2.3947

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

using model chemistry: ROHF/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	-188.213168
Energy at 298.15K	-188.214298
HF Energy	-188.213168
Nuclear repulsion energy	64.251391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4146	4146	173.99
2	A'	2120	2120	434.43
3	A'	1382	1382	355.46
4	A'	1218	1218	35.25
5	A'	699	699	7.14
6	A"	542	542	92.22

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-0.923	-0.544
O3	1.146	0.273
H4	-1.784	-0.160

	C1	O2	O3	H4
C1		1.3120	1.1521	1.8668
O2	1.3120		2.2247	0.9425
O3	1.1521	2.2247		2.9624
H4	1.8668	0.9425	2.9624

Number	Element	Mulliken
1	C	0.444
2	O	-0.338
3	O	-0.353
4	H	0.247

	x	y	z	Total
	-1.410	-1.507	0.000	2.064
CHELPG
AIM
ESP

<r²>	34.006
(<r²>)^1/2	5.831

Number	Element	Mulliken
1	C	0.367
2	O	-0.293
3	O	-0.325
4	H	0.251