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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	-187.822732
Energy at 298.15K	-187.823766
HF Energy	-187.706646
Nuclear repulsion energy	61.502904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3307	3148	1.45
2	A'	1739	1656	183.21
3	A'	1314	1251	7.16
4	A'	976	929	150.68
5	A'	572	544	38.90
6	A"	561	534	149.46

Atom	x (Å)	y (Å)
C1	0.000	0.449
O2	-1.086	-0.371
O3	1.189	0.203
H4	-0.827	-1.343

	C1	O2	O3	H4
C1		1.3608	1.2143	1.9740
O2	1.3608		2.3461	1.0059
O3	1.2143	2.3461		2.5406
H4	1.9740	1.0059	2.5406

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

using model chemistry: B2PLYP=FULL/3-21G

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	-187.825064
Energy at 298.15K	-187.826061
HF Energy	-187.708489
Nuclear repulsion energy	61.190393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3538	3368	65.39
2	A'	1790	1705	99.76
3	A'	1198	1140	188.37
4	A'	990	942	107.30
5	A'	591	563	9.63
6	A"	501	477	125.94

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-0.966	-0.572
O3	1.198	0.273
H4	-1.863	-0.149

	C1	O2	O3	H4
C1		1.3869	1.2078	1.9485
O2	1.3869		2.3234	0.9916
O3	1.2078	2.3234		3.0900
H4	1.9485	0.9916	3.0900