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	hartrees
Energy at 0K	-117.631795
Energy at 298.15K	-117.638313
HF Energy	-117.631795
Nuclear repulsion energy	75.465236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3331	2966	53.45
2	A'	3262	2904	36.64
3	A'	3226	2872	73.11
4	A'	3165	2818	51.83
5	A'	1640	1460	3.22
6	A'	1636	1457	9.45
7	A'	1571	1399	2.12
8	A'	1291	1150	2.10
9	A'	1158	1031	0.40
10	A'	933	831	1.40
11	A'	542	483	17.72
12	A'	381	339	1.66
13	A'	183	163	0.16
14	A"	3262	2904	36.17
15	A"	3222	2869	9.64
16	A"	3160	2814	30.62
17	A"	1632	1453	0.43
18	A"	1623	1446	0.97
19	A"	1568	1396	3.85
20	A"	1494	1330	6.45
21	A"	1213	1080	0.05
22	A"	1031	918	0.15
23	A"	1018	907	0.54
24	A"	144	128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.552	0.000
C2	-0.019	-0.201	1.298
C3	-0.019	-0.201	-1.298
H4	0.433	1.530	0.000
H5	-0.783	-0.974	1.303
H6	-0.783	-0.974	-1.303
H7	0.937	-0.697	1.476
H8	-0.203	0.458	2.140
H9	0.937	-0.697	-1.476
H10	-0.203	0.458	-2.140

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5006	1.5006	1.0775	2.1471	2.1471	2.1565	2.1500	2.1565	2.1500
C2	1.5006		2.5957	2.2106	1.0868	2.8187	1.0911	1.0852	2.9752	3.5053
C3	1.5006	2.5957		2.2106	2.8187	1.0868	2.9752	3.5053	1.0911	1.0852
H4	1.0775	2.2106	2.2106		3.0735	3.0735	2.7186	2.4769	2.7186	2.4769
H5	2.1471	1.0868	2.8187	3.0735		2.6058	1.7511	1.7567	3.2798	3.7734
H6	2.1471	2.8187	1.0868	3.0735	2.6058		3.2798	3.7734	1.7511	1.7567
H7	2.1565	1.0911	2.9752	2.7186	1.7511	3.2798		1.7533	2.9515	3.9632
H8	2.1500	1.0852	3.5053	2.4769	1.7567	3.7734	1.7533		3.9632	4.2800
H9	2.1565	2.9752	1.0911	2.7186	3.2798	1.7511	2.9515	3.9632		1.7533
H10	2.1500	3.5053	1.0852	2.4769	3.7734	1.7567	3.9632	4.2800	1.7533

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.148	C1	C2	H7	111.649
C1	C2	H8	111.492	C1	C3	H6	111.148
C1	C3	H9	111.649	C1	C3	H10	111.492
C2	C1	C3	119.735	C2	C1	H4	117.113
C3	C1	H4	117.113	H5	C2	H7	107.028
H5	C2	H8	107.956	H6	C3	H9	107.028
H6	C3	H10	107.956	H7	C2	H8	107.345
H9	C3	H10	107.345

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

using model chemistry: ROHF/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	-0.144
2	C	-0.499
3	C	-0.499
4	H	0.161
5	H	0.163
6	H	0.163
7	H	0.160
8	H	0.167
9	H	0.160
10	H	0.167

	x	y	z	Total
	0.259	-0.102	0.000	0.278
CHELPG
AIM
ESP

<r²>	61.471
(<r²>)^1/2	7.840

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

using model chemistry: ROHF/6-31G*

States and conformations

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