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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	-188.935218
Energy at 298.15K	-188.936275
HF Energy	-188.935218
Nuclear repulsion energy	62.511438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3409	3409	5.85
2	A'	1799	1799	300.24
3	A'	1250	1250	1.77
4	A'	1026	1026	121.78
5	A'	565	565	23.85
6	A"	584	584	89.03

Atom	x (Å)	y (Å)
C1	0.000	0.443
O2	-1.075	-0.352
O3	1.171	0.181
H4	-0.771	-1.295

	C1	O2	O3	H4
C1		1.3368	1.2001	1.9019
O2	1.3368		2.3085	0.9914
O3	1.2001	2.3085		2.4401
H4	1.9019	0.9914	2.4401

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

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

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	-188.938304
Energy at 298.15K	-188.939354
HF Energy	-188.938304
Nuclear repulsion energy	62.275505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3665	98.65
2	A'	1828	1828	217.23
3	A'	1202	1202	219.55
4	A'	1049	1049	57.34
5	A'	589	589	4.51
6	A"	551	551	79.80

Atom	x (Å)	y (Å)
C1	0.000	0.417
O2	-0.955	-0.544
O3	1.183	0.243
H4	-1.823	-0.094

	C1	O2	O3	H4
C1		1.3544	1.1954	1.8936
O2	1.3544		2.2779	0.9779
O3	1.1954	2.2779		3.0250
H4	1.8936	0.9779	3.0250

Number	Element	Mulliken
1	C	0.322
2	O	-0.273
3	O	-0.360
4	H	0.312

	x	y	z	Total
	-1.003	-1.649	0.000	1.931
CHELPG
AIM
ESP

	x	y	z
x	4.341	0.304	0.000
y	0.304	4.008	0.000
z	0.000	0.000	2.643

<r²>	35.625
(<r²>)^1/2	5.969