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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	-188.203334
Energy at 298.15K	-188.204508
HF Energy	-188.203334
Nuclear repulsion energy	64.405780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4022	3623	103.24
2	A'	2072	1867	509.30
3	A'	1420	1279	5.74
4	A'	1230	1108	237.44
5	A'	675	608	49.25
6	A"	622	561	151.65

Atom	x (Å)	y (Å)
C1	0.000	0.430
O2	-1.040	-0.359
O3	1.135	0.194
H4	-0.759	-1.267

	C1	O2	O3	H4
C1		1.3053	1.1589	1.8586
O2	1.3053		2.2437	0.9502
O3	1.1589	2.2437		2.3914
H4	1.8586	0.9502	2.3914

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

using model chemistry: ROHF/cc-pVTZ

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	-188.203434
Energy at 298.15K	-188.204567
HF Energy	-188.203434
Nuclear repulsion energy	64.195944

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4142	3732	171.46
2	A'	2122	1912	420.10
3	A'	1384	1247	357.10
4	A'	1220	1099	32.41
5	A'	699	629	6.83
6	A"	541	487	90.64

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-0.924	-0.544
O3	1.147	0.271
H4	-1.785	-0.157

	C1	O2	O3	H4
C1		1.3132	1.1534	1.8663
O2	1.3132		2.2262	0.9431
O3	1.1534	2.2262		2.9630
H4	1.8663	0.9431	2.9630

Number	Element	Mulliken
1	C	0.318
2	O	-0.271
3	O	-0.290
4	H	0.243

	x	y	z	Total
	-1.393	-1.495	0.000	2.043
CHELPG
AIM
ESP

<r²>	33.971
(<r²>)^1/2	5.828

Number	Element	Mulliken
1	C	0.252
2	O	-0.229
3	O	-0.263
4	H	0.240