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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	-189.176874
Energy at 298.15K	-189.177952
HF Energy	-189.176874
Nuclear repulsion energy	63.260407

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3569	16.13
2	A'	1861	1861	337.76
3	A'	1291	1291	0.49
4	A'	1066	1066	165.40
5	A'	597	597	30.83
6	A"	583	583	104.77

Atom	x (Å)	y (Å)
C1	0.000	0.439
O2	-1.059	-0.358
O3	1.155	0.190
H4	-0.771	-1.292

	C1	O2	O3	H4
C1		1.3251	1.1818	1.8943
O2	1.3251		2.2808	0.9773
O3	1.1818	2.2808		2.4297
H4	1.8943	0.9773	2.4297

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

using model chemistry: B3LYPultrafine/daug-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	-189.179998
Energy at 298.15K	-189.181064
HF Energy	-189.179998
Nuclear repulsion energy	63.011715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3786	3786	124.13
2	A'	1897	1897	244.47
3	A'	1240	1240	236.12
4	A'	1078	1078	80.54
5	A'	621	621	4.36
6	A"	548	548	84.74

Atom	x (Å)	y (Å)
C1	0.000	0.410
O2	-0.940	-0.547
O3	1.167	0.256
H4	-1.811	-0.130

	C1	O2	O3	H4
C1		1.3415	1.1768	1.8898
O2	1.3415		2.2549	0.9657
O3	1.1768	2.2549		3.0028
H4	1.8898	0.9657	3.0028

Number	Element	Mulliken
1	C	0.502
2	O	-0.244
3	O	-0.491
4	H	0.233

	x	y	z	Total
	-1.055	-1.655	0.000	1.963
CHELPG
AIM
ESP

	x	y	z
x	4.036	0.216	0.000
y	0.216	3.624	0.000
z	0.000	0.000	2.498

<r²>	35.008
(<r²>)^1/2	5.917