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	hartrees
Energy at 0K	-117.675266
Energy at 298.15K	-117.681809
HF Energy	-117.675266
Nuclear repulsion energy	75.620754

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	2958	49.40
2	A'	3212	2894	33.04
3	A'	3176	2861	65.40
4	A'	3115	2807	58.77
5	A'	1608	1449	4.61
6	A'	1605	1446	11.68
7	A'	1540	1387	2.81
8	A'	1277	1151	1.97
9	A'	1143	1030	0.60
10	A'	923	832	1.60
11	A'	540	486	18.53
12	A'	381	343	1.46
13	A'	189	170	0.12
14	A"	3213	2895	36.70
15	A"	3172	2858	10.34
16	A"	3111	2803	28.71
17	A"	1600	1442	0.49
18	A"	1593	1435	1.04
19	A"	1538	1386	5.06
20	A"	1474	1328	4.86
21	A"	1200	1081	0.00
22	A"	1017	917	0.26
23	A"	1007	907	0.41
24	A"	145	131	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.551	0.000
C2	-0.019	-0.201	1.295
C3	-0.019	-0.201	-1.295
H4	0.425	1.531	0.000
H5	-0.785	-0.969	1.301
H6	-0.785	-0.969	-1.301
H7	0.935	-0.700	1.467
H8	-0.196	0.458	2.137
H9	0.935	-0.700	-1.467
H10	-0.196	0.458	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4970	1.4970	1.0758	2.1425	2.1425	2.1503	2.1459	2.1503	2.1459
C2	1.4970		2.5896	2.2071	1.0852	2.8139	1.0900	1.0833	2.9638	3.4985
C3	1.4970	2.5896		2.2071	2.8139	1.0852	2.9638	3.4985	1.0900	1.0833
H4	1.0758	2.2071	2.2071		3.0670	3.0670	2.7176	2.4701	2.7176	2.4701
H5	2.1425	1.0852	2.8139	3.0670		2.6027	1.7489	1.7552	3.2700	3.7686
H6	2.1425	2.8139	1.0852	3.0670	2.6027		3.2700	3.7686	1.7489	1.7552
H7	2.1503	1.0900	2.9638	2.7176	1.7489	3.2700		1.7513	2.9332	3.9498
H8	2.1459	1.0833	3.4985	2.4701	1.7552	3.7686	1.7513		3.9498	4.2731
H9	2.1503	2.9638	1.0900	2.7176	3.2700	1.7489	2.9332	3.9498		1.7513
H10	2.1459	3.4985	1.0833	2.4701	3.7686	1.7552	3.9498	4.2731	1.7513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.135	C1	C2	H7	111.474
C1	C2	H8	111.530	C1	C3	H6	111.135
C1	C3	H9	111.474	C1	C3	H10	111.530
C2	C1	C3	119.746	C2	C1	H4	117.208
C3	C1	H4	117.208	H5	C2	H7	107.026
H5	C2	H8	108.076	H6	C3	H9	107.026
H6	C3	H10	108.076	H7	C2	H8	107.387
H9	C3	H10	107.387

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

using model chemistry: ROHF/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	-0.166
2	C	-0.266
3	C	-0.266
4	H	0.134
5	H	0.092
6	H	0.092
7	H	0.087
8	H	0.103
9	H	0.087
10	H	0.103

	x	y	z	Total
	0.272	-0.127	0.000	0.300
CHELPG
AIM
ESP

<r²>	61.318
(<r²>)^1/2	7.831

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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