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	hartrees
Energy at 0K	-118.397243
Energy at 298.15K	-118.403374
HF Energy	-118.397243
Nuclear repulsion energy	75.410946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3059	28.96
2	A'	3128	3007	13.47
3	A'	3058	2939	43.55
4	A'	2967	2852	42.25
5	A'	1455	1398	3.83
6	A'	1442	1386	13.48
7	A'	1378	1324	4.05
8	A'	1161	1116	2.91
9	A'	1009	970	0.32
10	A'	902	867	2.18
11	A'	406	390	17.44
12	A'	357	343	5.21
13	A'	125	120	0.08
14	A"	3130	3009	20.28
15	A"	3059	2940	7.54
16	A"	2962	2847	29.37
17	A"	1447	1391	0.21
18	A"	1434	1379	2.53
19	A"	1396	1342	8.16
20	A"	1338	1286	1.90
21	A"	1165	1119	0.19
22	A"	921	885	0.69
23	A"	915	880	1.14
24	A"	112	107	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.532	0.000
C2	-0.012	-0.196	1.292
C3	-0.012	-0.196	-1.292
H4	0.247	1.594	0.000
H5	-0.733	-1.031	1.288
H6	-0.733	-1.031	-1.288
H7	0.976	-0.649	1.515
H8	-0.255	0.462	2.139
H9	0.976	-0.649	-1.515
H10	-0.255	0.462	-2.139

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4834	1.4834	1.0932	2.1495	2.1495	2.1606	2.1536	2.1606	2.1536
C2	1.4834		2.5847	2.2231	1.1027	2.8058	1.1098	1.0989	3.0107	3.5019
C3	1.4834	2.5847		2.2231	2.8058	1.1027	3.0107	3.5019	1.1098	1.0989
H4	1.0932	2.2231	2.2231		3.0836	3.0836	2.8036	2.4717	2.8036	2.4717
H5	2.1495	1.1027	2.8058	3.0836		2.5754	1.7655	1.7830	3.3048	3.7676
H6	2.1495	2.8058	1.1027	3.0836	2.5754		3.3048	3.7676	1.7655	1.7830
H7	2.1606	1.1098	3.0107	2.8036	1.7655	3.3048		1.7714	3.0304	4.0125
H8	2.1536	1.0989	3.5019	2.4717	1.7830	3.7676	1.7714		4.0125	4.2774
H9	2.1606	3.0107	1.1098	2.8036	3.3048	1.7655	3.0304	4.0125		1.7714
H10	2.1536	3.5019	1.0989	2.4717	3.7676	1.7830	4.0125	4.2774	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.592	C1	C2	H7	112.047
C1	C2	H8	112.165	C1	C3	H6	111.592
C1	C3	H9	112.047	C1	C3	H10	112.165
C2	C1	C3	121.198	C2	C1	H4	118.486
C3	C1	H4	118.486	H5	C2	H7	105.874
H5	C2	H8	108.167	H6	C3	H9	105.874
H6	C3	H10	108.167	H7	C2	H8	106.647
H9	C3	H10	106.647

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

using model chemistry: B1B95/cc-pVDZ

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	-0.188
2	C	-0.021
3	C	-0.021
4	H	0.011
5	H	0.033
6	H	0.033
7	H	0.039
8	H	0.036
9	H	0.039
10	H	0.036

	x	y	z	Total
	0.184	-0.157	0.000	0.242
CHELPG
AIM
ESP

	x	y	z
x	4.216	0.063	0.000
y	0.063	5.103	0.000
z	0.000	0.000	6.070

<r²>	61.305
(<r²>)^1/2	7.830

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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