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	hartrees
Energy at 0K	-118.254689
Energy at 298.15K
HF Energy	-117.680193
Nuclear repulsion energy	75.408209

Atom	x (Å)	y (Å)	z (Å)
C1	0.012	0.547	0.000
C2	0.012	-0.201	1.293
C3	0.012	-0.201	-1.293
H4	-0.257	1.597	0.000
H5	-0.950	-0.710	1.465
H6	-0.950	-0.710	-1.465
H7	0.781	-0.982	1.296
H8	0.189	0.458	2.145
H9	0.781	-0.982	-1.296
H10	0.189	0.458	-2.145

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4939	1.4939	1.0839	2.1565	2.1565	2.1465	2.1544	2.1465	2.1544
C2	1.4939		2.5865	2.2309	1.1014	2.9652	1.0960	1.0918	2.8114	3.5057
C3	1.4939	2.5865		2.2309	2.9652	1.1014	2.8114	3.5057	1.0960	1.0918
H4	1.0839	2.2309	2.2309		2.8190	2.8190	3.0671	2.4693	3.0671	2.4693
H5	2.1565	1.1014	2.9652	2.8190		2.9304	1.7598	1.7674	3.2697	3.9619
H6	2.1565	2.9652	1.1014	2.8190	2.9304		3.2697	3.9619	1.7598	1.7674
H7	2.1465	1.0960	2.8114	3.0671	1.7598	3.2697		1.7739	2.5916	3.7771
H8	2.1544	1.0918	3.5057	2.4693	1.7674	3.9619	1.7739		3.7771	4.2906
H9	2.1465	2.8114	1.0960	3.0671	3.2697	1.7598	2.5916	3.7771		1.7739
H10	2.1544	3.5057	1.0918	2.4693	3.9619	1.7674	3.7771	4.2906	1.7739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.496	C1	C2	H7	111.024
C1	C2	H8	111.918	C1	C3	H6	111.496
C1	C3	H9	111.024	C1	C3	H10	111.918
C2	C1	C3	119.925	C2	C1	H4	119.005
C3	C1	H4	119.005	H5	C2	H7	106.423
H5	C2	H8	107.381	H6	C3	H9	106.423
H6	C3	H10	107.381	H7	C2	H8	108.354
H9	C3	H10	108.354

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHCH₃ (Isopropyl radical)