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	hartrees
Energy at 0K	-118.421972
Energy at 298.15K	-118.428091
HF Energy	-118.421972
Nuclear repulsion energy	74.980230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	3231	49.47
2	A'	3162	3162	28.35
3	A'	3086	3086	88.81
4	A'	3012	3012	45.30
5	A'	1536	1536	8.90
6	A'	1522	1522	27.79
7	A'	1455	1455	10.40
8	A'	1208	1208	7.54
9	A'	1051	1051	2.11
10	A'	901	901	2.81
11	A'	383	383	15.95
12	A'	349	349	39.97
13	A'	116	116	2.13
14	A"	3162	3162	38.81
15	A"	3085	3085	3.52
16	A"	3008	3008	37.53
17	A"	1523	1523	6.50
18	A"	1512	1512	0.51
19	A"	1449	1449	21.73
20	A"	1390	1390	0.79
21	A"	1177	1177	0.97
22	A"	980	980	0.55
23	A"	966	966	1.55
24	A"	112	112	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.007	0.545	0.000
C2	-0.007	-0.202	1.305
C3	-0.007	-0.202	-1.305
H4	0.142	1.622	0.000
H5	-0.793	-0.970	1.322
H6	-0.793	-0.970	-1.322
H7	0.947	-0.731	1.470
H8	-0.164	0.467	2.157
H9	0.947	-0.731	-1.470
H10	-0.164	0.467	-2.157

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5039	1.5039	1.0873	2.1592	2.1592	2.1674	2.1639	2.1674	2.1639
C2	1.5039		2.6103	2.2479	1.0993	2.8480	1.1031	1.0943	2.9815	3.5295
C3	1.5039	2.6103		2.2479	2.8480	1.0993	2.9815	3.5295	1.1031	1.0943
H4	1.0873	2.2479	2.2479		3.0565	3.0565	2.8884	2.4657	2.8884	2.4657
H5	2.1592	1.0993	2.8480	3.0565		2.6444	1.7632	1.7770	3.2987	3.8163
H6	2.1592	2.8480	1.0993	3.0565	2.6444		3.2987	3.8163	1.7632	1.7770
H7	2.1674	1.1031	2.9815	2.8884	1.7632	3.2987		1.7721	2.9393	3.9774
H8	2.1639	1.0943	3.5295	2.4657	1.7770	3.8163	1.7721		3.9774	4.3136
H9	2.1674	2.9815	1.1031	2.8884	3.2987	1.7632	2.9393	3.9774		1.7721
H10	2.1639	3.5295	1.0943	2.4657	3.8163	1.7770	3.9774	4.3136	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.131	C1	C2	H7	111.558
C1	C2	H8	111.818	C1	C3	H6	111.131
C1	C3	H9	111.558	C1	C3	H10	111.818
C2	C1	C3	120.419	C2	C1	H4	119.480
C3	C1	H4	119.480	H5	C2	H7	106.372
H5	C2	H8	108.211	H6	C3	H9	106.372
H6	C3	H10	108.211	H7	C2	H8	107.502
H9	C3	H10	107.502

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

using model chemistry: wB97X-D/SDD

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	-0.140
2	C	-0.655
3	C	-0.655
4	H	0.208
5	H	0.205
6	H	0.205
7	H	0.205
8	H	0.212
9	H	0.205
10	H	0.212

	x	y	z	Total
	0.175	-0.186	0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	3.870	-0.016	0.000
y	-0.016	4.629	0.000
z	0.000	0.000	5.074

<r²>	61.732
(<r²>)^1/2	7.857

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

using model chemistry: wB97X-D/SDD

States and conformations

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