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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	-189.074698
Energy at 298.15K	-189.075808
HF Energy	-189.074698
Nuclear repulsion energy	63.393471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3490	17.52
2	A'	1901	1831	325.43
3	A'	1305	1257	0.51
4	A'	1101	1060	157.41
5	A'	606	584	35.67
6	A"	612	589	117.60

Atom	x (Å)	y (Å)
C1	0.000	0.440
O2	-1.058	-0.351
O3	1.153	0.181
H4	-0.759	-1.279

	C1	O2	O3	H4
C1		1.3213	1.1820	1.8795
O2	1.3213		2.2744	0.9752
O3	1.1820	2.2744		2.4057
H4	1.8795	0.9752	2.4057

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

using model chemistry: B3PW91/6-311G**

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	-189.076823
Energy at 298.15K	-189.077905
HF Energy	-189.076823
Nuclear repulsion energy	63.100658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3698	120.28
2	A'	1932	1861	229.34
3	A'	1248	1202	266.47
4	A'	1109	1068	51.21
5	A'	626	603	4.71
6	A"	553	533	95.24

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.941	-0.543
O3	1.166	0.250
H4	-1.803	-0.111

	C1	O2	O3	H4
C1		1.3382	1.1771	1.8760
O2	1.3382		2.2517	0.9638
O3	1.1771	2.2517		2.9909
H4	1.8760	0.9638	2.9909

Number	Element	Mulliken
1	C	0.277
2	O	-0.269
3	O	-0.255
4	H	0.247

	x	y	z	Total
	-0.977	-1.763	0.000	2.016
CHELPG
AIM
ESP

	x	y	z
x	3.190	0.248	0.000
y	0.248	2.653	0.000
z	0.000	0.000	1.529

<r²>	34.583
(<r²>)^1/2	5.881