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	hartrees
Energy at 0K	-21.088307
Energy at 298.15K	-21.094324
HF Energy	-21.088307
Nuclear repulsion energy	43.909712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3047	59.84
2	A'	3064	2986	25.58
3	A'	2987	2911	99.85
4	A'	2920	2845	69.17
5	A'	1518	1480	5.04
6	A'	1505	1466	20.40
7	A'	1436	1399	5.07
8	A'	1185	1155	3.78
9	A'	1031	1004	0.32
10	A'	873	851	2.24
11	A'	372	363	5.26
12	A'	327	319	30.01
13	A'	84	82	2.61
14	A"	3066	2988	46.05
15	A"	2985	2909	6.42
16	A"	2913	2839	42.27
17	A"	1505	1467	3.37
18	A"	1494	1456	0.56
19	A"	1425	1389	9.47
20	A"	1369	1334	5.58
21	A"	1145	1116	0.26
22	A"	962	937	0.54
23	A"	946	922	0.33
24	A"	103	101	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.561	0.000
C2	-0.010	-0.188	1.317
C3	-0.010	-0.188	-1.317
H4	0.153	1.640	0.000
H5	-0.800	-0.956	1.342
H6	-0.800	-0.956	-1.342
H7	0.945	-0.722	1.488
H8	-0.164	0.486	2.169
H9	0.945	-0.722	-1.488
H10	-0.164	0.486	-2.169

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5145	1.5145	1.0916	2.1740	2.1740	2.1841	2.1757	2.1841	2.1757
C2	1.5145		2.6332	2.2585	1.1028	2.8780	1.1074	1.0973	3.0101	3.5534
C3	1.5145	2.6332		2.2585	2.8780	1.1028	3.0101	3.5534	1.1074	1.0973
H4	1.0916	2.2585	2.2585		3.0739	3.0739	2.9018	2.4772	2.9018	2.4772
H5	2.1740	1.1028	2.8780	3.0739		2.6838	1.7672	1.7800	3.3328	3.8484
H6	2.1740	2.8780	1.1028	3.0739	2.6838		3.3328	3.8484	1.7672	1.7800
H7	2.1841	1.1074	3.0101	2.9018	1.7672	3.3328		1.7756	2.9752	4.0073
H8	2.1757	1.0973	3.5534	2.4772	1.7800	3.8484	1.7756		4.0073	4.3379
H9	2.1841	3.0101	1.1074	2.9018	3.3328	1.7672	2.9752	4.0073		1.7756
H10	2.1757	3.5534	1.0973	2.4772	3.8484	1.7800	4.0073	4.3379	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.359	C1	C2	H7	111.884
C1	C2	H8	111.830	C1	C3	H6	111.359
C1	C3	H9	111.884	C1	C3	H10	111.830
C2	C1	C3	120.764	C2	C1	H4	119.255
C3	C1	H4	119.255	H5	C2	H7	106.177
H5	C2	H8	108.011	H6	C3	H9	106.177
H6	C3	H10	108.011	H7	C2	H8	107.294
H9	C3	H10	107.294

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.001
2	C	-0.510
3	C	-0.510
4	H	0.125
5	H	0.149
6	H	0.149
7	H	0.148
8	H	0.151
9	H	0.148
10	H	0.151

	x	y	z
x	4.530	0.006	0.000
y	0.006	5.387	0.000
z	0.000	0.000	5.996

<r²>	55.221
(<r²>)^1/2	7.431

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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