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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	-37.416784
Energy at 298.15K	-37.417931
HF Energy	-37.416784
Nuclear repulsion energy	34.543268

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4020	3610	89.98
2	A'	2059	1849	547.83
3	A'	1410	1266	1.07
4	A'	1227	1101	265.21
5	A'	655	589	53.21
6	A"	612	549	179.40

Atom	x (Å)	y (Å)
C1	0.000	0.441
O2	-1.055	-0.355
O3	1.150	0.183
H4	-0.759	-1.268

	C1	O2	O3	H4
C1		1.3219	1.1784	1.8709
O2	1.3219		2.2693	0.9596
O3	1.1784	2.2693		2.3982
H4	1.8709	0.9596	2.3982

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

using model chemistry: HF/CEP-31G*

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	-37.417497
Energy at 298.15K	-37.418596
HF Energy	-37.417497
Nuclear repulsion energy	34.327761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4142	3720	154.87
2	A'	2105	1890	411.59
3	A'	1386	1245	377.13
4	A'	1181	1061	52.13
5	A'	671	603	7.02
6	A"	533	479	110.78

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-0.940	-0.547
O3	1.165	0.265
H4	-1.800	-0.137

	C1	O2	O3	H4
C1		1.3332	1.1722	1.8779
O2	1.3332		2.2554	0.9528
O3	1.1722	2.2554		2.9915
H4	1.8779	0.9528	2.9915

Number	Element	Mulliken
1	C	0.105
2	O	-0.394
3	O	-0.165
4	H	0.453

	x	y	z	Total
	-1.289	-1.636	0.000	2.083
CHELPG
AIM
ESP

	x	y	z
x	2.900	0.018	0.000
y	0.018	2.312	0.000
z	0.000	0.000	1.534

<r²>	29.064
(<r²>)^1/2	5.391