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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	-188.672893
Energy at 298.15K	-188.673972
HF Energy	-188.160529
Nuclear repulsion energy	62.682601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3537	33.89
2	A'	1863	1795	325.45
3	A'	1321	1273	1.24
4	A'	1070	1031	194.37
5	A'	601	579	30.40
6	A"	567	546	109.97

Atom	x (Å)	y (Å)
C1	0.000	0.447
O2	-1.071	-0.365
O3	1.164	0.190
H4	-0.748	-1.287

	C1	O2	O3	H4
C1		1.3439	1.1922	1.8885
O2	1.3439		2.3027	0.9764
O3	1.1922	2.3027		2.4162
H4	1.8885	0.9764	2.4162

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

using model chemistry: CCSD/aug-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	-188.675697
Energy at 298.15K	-188.676750
HF Energy	-188.161433
Nuclear repulsion energy	62.458007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3686	115.36
2	A'	1902	1832	239.32
3	A'	1272	1225	233.81
4	A'	1066	1027	86.06
5	A'	611	589	4.99
6	A"	526	506	84.71

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-0.950	-0.555
O3	1.177	0.259
H4	-1.814	-0.118

	C1	O2	O3	H4
C1		1.3563	1.1869	1.8902
O2	1.3563		2.2775	0.9677
O3	1.1869	2.2775		3.0146
H4	1.8902	0.9677	3.0146