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	hartrees
Energy at 0K	-117.647491
Energy at 298.15K	-117.653899
HF Energy	-117.647491
Nuclear repulsion energy	75.427293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	2989	47.30
2	A'	3245	2929	34.79
3	A'	3203	2891	72.37
4	A'	3133	2828	55.63
5	A'	1621	1463	3.07
6	A'	1616	1458	9.57
7	A'	1551	1400	2.16
8	A'	1280	1155	2.21
9	A'	1133	1023	0.22
10	A'	927	836	1.55
11	A'	472	426	16.04
12	A'	376	339	3.76
13	A'	165	149	0.16
14	A"	3245	2929	36.30
15	A"	3199	2888	9.94
16	A"	3128	2824	30.06
17	A"	1612	1455	0.37
18	A"	1604	1448	1.04
19	A"	1550	1399	4.28
20	A"	1480	1336	5.92
21	A"	1206	1088	0.14
22	A"	1027	927	0.18
23	A"	1013	914	0.42
24	A"	130	117	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.015	0.545	0.000
C2	-0.015	-0.201	1.301
C3	-0.015	-0.201	-1.301
H4	0.347	1.560	0.000
H5	-0.764	-0.989	1.302
H6	-0.764	-0.989	-1.302
H7	0.949	-0.677	1.492
H8	-0.221	0.458	2.138
H9	0.949	-0.677	-1.492
H10	-0.221	0.458	-2.138

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4994	1.4994	1.0780	2.1469	2.1469	2.1564	2.1495	2.1564	2.1495
C2	1.4994		2.6016	2.2192	1.0873	2.8208	1.0920	1.0852	2.9930	3.5073
C3	1.4994	2.6016		2.2192	2.8208	1.0873	2.9930	3.5073	1.0920	1.0852
H4	1.0780	2.2192	2.2192		3.0707	3.0707	2.7563	2.4714	2.7563	2.4714
H5	2.1469	1.0873	2.8208	3.0707		2.6041	1.7509	1.7574	3.2922	3.7713
H6	2.1469	2.8208	1.0873	3.0707	2.6041		3.2922	3.7713	1.7509	1.7574
H7	2.1564	1.0920	2.9930	2.7563	1.7509	3.2922		1.7536	2.9849	3.9796
H8	2.1495	1.0852	3.5073	2.4714	1.7574	3.7713	1.7536		3.9796	4.2757
H9	2.1564	2.9930	1.0920	2.7563	3.2922	1.7509	2.9849	3.9796		1.7536
H10	2.1495	3.5073	1.0852	2.4714	3.7713	1.7574	3.9796	4.2757	1.7536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.202	C1	C2	H7	111.670
C1	C2	H8	111.541	C1	C3	H6	111.202
C1	C3	H9	111.670	C1	C3	H10	111.541
C2	C1	C3	120.355	C2	C1	H4	117.936
C3	C1	H4	117.936	H5	C2	H7	106.913
H5	C2	H8	107.985	H6	C3	H9	106.913
H6	C3	H10	107.985	H7	C2	H8	107.301
H9	C3	H10	107.301

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

using model chemistry: HF/6-31G**

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	-0.114
2	C	-0.349
3	C	-0.349
4	H	0.115
5	H	0.115
6	H	0.115
7	H	0.114
8	H	0.119
9	H	0.114
10	H	0.119

	x	y	z	Total
	0.205	-0.080	0.000	0.220
CHELPG
AIM
ESP

	x	y	z
x	3.917	0.132	0.000
y	0.132	4.609	0.000
z	0.000	0.000	5.124

<r²>	61.582
(<r²>)^1/2	7.847

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

using model chemistry: HF/6-31G**

States and conformations

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