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	hartrees
Energy at 0K	-118.307475
Energy at 298.15K	-118.313606
HF Energy	-117.682769
Nuclear repulsion energy	75.557886

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3190	3190
2	A'	3109	3109
3	A'	3044	3044
4	A'	2971	2971
5	A'	1496	1496
6	A'	1488	1488
7	A'	1417	1417
8	A'	1184	1184
9	A'	1037	1037
10	A'	893	893
11	A'	397	397
12	A'	342	342
13	A'	135	135
14	A"	3110	3110
15	A"	3044	3044
16	A"	2968	2968
17	A"	1485	1485
18	A"	1477	1477
19	A"	1424	1424
20	A"	1374	1374
21	A"	1157	1157
22	A"	948	948
23	A"	935	935
24	A"	104	104

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.544	0.000
C2	-0.011	-0.200	1.292
C3	-0.011	-0.200	-1.292
H4	0.246	1.593	0.000
H5	-0.774	-0.984	1.293
H6	-0.774	-0.984	-1.293
H7	0.949	-0.702	1.469
H8	-0.196	0.459	2.139
H9	0.949	-0.702	-1.469
H10	-0.196	0.459	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4913	1.4913	1.0804	2.1416	2.1416	2.1527	2.1489	2.1527	2.1489
C2	1.4913		2.5844	2.2257	1.0930	2.8066	1.0982	1.0889	2.9665	3.4990
C3	1.4913	2.5844		2.2257	2.8066	1.0930	2.9665	3.4990	1.0982	1.0889
H4	1.0804	2.2257	2.2257		3.0582	3.0582	2.8144	2.4616	2.8144	2.4616
H5	2.1416	1.0930	2.8066	3.0582		2.5857	1.7550	1.7692	3.2677	3.7674
H6	2.1416	2.8066	1.0930	3.0582	2.5857		3.2677	3.7674	1.7550	1.7692
H7	2.1527	1.0982	2.9665	2.8144	1.7550	3.2677		1.7626	2.9384	3.9596
H8	2.1489	1.0889	3.4990	2.4616	1.7692	3.7674	1.7626		3.9596	4.2785
H9	2.1527	2.9665	1.0982	2.8144	3.2677	1.7550	2.9384	3.9596		1.7626
H10	2.1489	3.4990	1.0889	2.4616	3.7674	1.7692	3.9596	4.2785	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.996	C1	C2	H7	111.565
C1	C2	H8	111.836	C1	C3	H6	110.996
C1	C3	H9	111.565	C1	C3	H10	111.836
C2	C1	C3	120.103	C2	C1	H4	119.001
C3	C1	H4	119.001	H5	C2	H7	106.438
H5	C2	H8	108.367	H6	C3	H9	106.438
H6	C3	H10	108.367	H7	C2	H8	107.400
H9	C3	H10	107.400

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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

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)=FULL/Def2TZVPP

States and conformations

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