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	hartrees
Energy at 0K	-118.306036
Energy at 298.15K	-118.312204
HF Energy	-117.676598
Nuclear repulsion energy	75.558658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3188	3188
2	A'	3116	3116
3	A'	3050	3050
4	A'	2977	2977
5	A'	1505	1505
6	A'	1495	1495
7	A'	1422	1422
8	A'	1186	1186
9	A'	1036	1036
10	A'	898	898
11	A'	396	396
12	A'	342	342
13	A'	139	139
14	A"	3117	3117
15	A"	3050	3050
16	A"	2973	2973
17	A"	1492	1492
18	A"	1484	1484
19	A"	1425	1425
20	A"	1373	1373
21	A"	1158	1158
22	A"	947	947
23	A"	937	937
24	A"	117	117

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.545	0.000
C2	-0.012	-0.200	1.290
C3	-0.012	-0.200	-1.290
H4	0.251	1.596	0.000
H5	-0.782	-0.978	1.297
H6	-0.782	-0.978	-1.297
H7	0.946	-0.712	1.462
H8	-0.184	0.458	2.143
H9	0.946	-0.712	-1.462
H10	-0.184	0.458	-2.143

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4899	1.4899	1.0830	2.1433	2.1433	2.1526	2.1512	2.1526	2.1512
C2	1.4899		2.5807	2.2266	1.0943	2.8095	1.0997	1.0901	2.9586	3.4995
C3	1.4899	2.5807		2.2266	2.8095	1.0943	2.9586	3.4995	1.0997	1.0901
H4	1.0830	2.2266	2.2266		3.0611	3.0611	2.8186	2.4646	2.8186	2.4646
H5	2.1433	1.0943	2.8095	3.0611		2.5944	1.7559	1.7698	3.2661	3.7748
H6	2.1433	2.8095	1.0943	3.0611	2.5944		3.2661	3.7748	1.7559	1.7698
H7	2.1526	1.0997	2.9586	2.8186	1.7559	3.2661		1.7632	2.9233	3.9542
H8	2.1512	1.0901	3.4995	2.4646	1.7698	3.7748	1.7632		3.9542	4.2850
H9	2.1526	2.9586	1.0997	2.8186	3.2661	1.7559	2.9233	3.9542		1.7632
H10	2.1512	3.4995	1.0901	2.4646	3.7748	1.7698	3.9542	4.2850	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.149	C1	C2	H7	111.568
C1	C2	H8	112.053	C1	C3	H6	111.149
C1	C3	H9	111.568	C1	C3	H10	112.053
C2	C1	C3	120.010	C2	C1	H4	119.014
C3	C1	H4	119.014	H5	C2	H7	106.317
H5	C2	H8	108.228	H6	C3	H9	106.317
H6	C3	H10	108.228	H7	C2	H8	107.256
H9	C3	H10	107.256

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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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