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	hartrees
Energy at 0K	-118.526321
Energy at 298.15K	-118.532428
HF Energy	-118.526321
Nuclear repulsion energy	75.549712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3064	26.37
2	A'	3083	2980	17.59
3	A'	3009	2909	51.31
4	A'	2938	2840	57.78
5	A'	1491	1442	4.12
6	A'	1479	1429	13.00
7	A'	1414	1367	4.17
8	A'	1181	1142	2.39
9	A'	1029	995	0.04
10	A'	885	855	1.91
11	A'	389	376	8.79
12	A'	348	337	15.06
13	A'	108	105	0.90
14	A"	3084	2981	29.95
15	A"	3008	2908	7.83
16	A"	2934	2836	23.82
17	A"	1478	1428	1.01
18	A"	1469	1419	0.58
19	A"	1409	1362	6.72
20	A"	1372	1326	3.10
21	A"	1146	1108	0.27
22	A"	948	916	0.92
23	A"	942	910	0.05
24	A"	114	110	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.009	0.535	0.000
C2	-0.009	-0.197	1.294
C3	-0.009	-0.197	-1.294
H4	0.188	1.598	0.000
H5	-0.769	-0.986	1.310
H6	-0.769	-0.986	-1.310
H7	0.951	-0.701	1.483
H8	-0.192	0.466	2.140
H9	0.951	-0.701	-1.483
H10	-0.192	0.466	-2.140

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4865	1.4865	1.0819	2.1460	2.1460	2.1560	2.1487	2.1560	2.1487
C2	1.4865		2.5882	2.2219	1.0953	2.8252	1.1010	1.0902	2.9813	3.5021
C3	1.4865	2.5882		2.2219	2.8252	1.0953	2.9813	3.5021	1.1010	1.0902
H4	1.0819	2.2219	2.2219		3.0512	3.0512	2.8407	2.4506	2.8407	2.4506
H5	2.1460	1.0953	2.8252	3.0512		2.6205	1.7523	1.7688	3.2928	3.7873
H6	2.1460	2.8252	1.0953	3.0512	2.6205		3.2928	3.7873	1.7523	1.7688
H7	2.1560	1.1010	2.9813	2.8407	1.7523	3.2928		1.7611	2.9659	3.9742
H8	2.1487	1.0902	3.5021	2.4506	1.7688	3.7873	1.7611		3.9742	4.2797
H9	2.1560	2.9813	1.1010	2.8407	3.2928	1.7523	2.9659	3.9742		1.7611
H10	2.1487	3.5021	1.0902	2.4506	3.7873	1.7688	3.9742	4.2797	1.7611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.543	C1	C2	H7	111.997
C1	C2	H8	112.087	C1	C3	H6	111.543
C1	C3	H9	111.997	C1	C3	H10	112.087
C2	C1	C3	121.041	C2	C1	H4	118.940
C3	C1	H4	118.940	H5	C2	H7	105.850
H5	C2	H8	108.062	H6	C3	H9	105.850
H6	C3	H10	108.062	H7	C2	H8	106.967
H9	C3	H10	106.967

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.142
2	C	-0.269
3	C	-0.269
4	H	0.115
5	H	0.093
6	H	0.093
7	H	0.091
8	H	0.099
9	H	0.091
10	H	0.099

	x	y	z	Total
	0.138	-0.107	0.000	0.175
CHELPG
AIM
ESP

	x	y	z
x	4.803	0.007	0.000
y	0.007	5.564	0.000
z	0.000	0.000	6.558

<r²>	61.508
(<r²>)^1/2	7.843

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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