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	hartrees
Energy at 0K	-117.682893
Energy at 298.15K	-117.689440
HF Energy	-117.682893
Nuclear repulsion energy	75.655885

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3284	47.38
2	A'	3213	3213	32.50
3	A'	3176	3176	62.03
4	A'	3115	3115	58.81
5	A'	1608	1608	4.84
6	A'	1606	1606	12.15
7	A'	1540	1540	2.66
8	A'	1278	1278	2.01
9	A'	1143	1143	0.58
10	A'	923	923	1.56
11	A'	541	541	18.87
12	A'	382	382	1.49
13	A'	191	191	0.11
14	A"	3214	3214	36.45
15	A"	3173	3173	10.29
16	A"	3111	3111	28.16
17	A"	1600	1600	0.49
18	A"	1593	1593	0.97
19	A"	1538	1538	5.13
20	A"	1475	1475	4.80
21	A"	1199	1199	0.00
22	A"	1018	1018	0.30
23	A"	1007	1007	0.38
24	A"	148	148	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.550	0.000
C2	-0.019	-0.201	1.294
C3	-0.019	-0.201	-1.294
H4	0.424	1.530	0.000
H5	-0.786	-0.967	1.302
H6	-0.786	-0.967	-1.302
H7	0.934	-0.701	1.464
H8	-0.193	0.457	2.136
H9	0.934	-0.701	-1.464
H10	-0.193	0.457	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4965	1.4965	1.0752	2.1416	2.1416	2.1491	2.1451	2.1491	2.1451
C2	1.4965		2.5885	2.2062	1.0846	2.8132	1.0894	1.0826	2.9611	3.4971
C3	1.4965	2.5885		2.2062	2.8132	1.0846	2.9611	3.4971	1.0894	1.0826
H4	1.0752	2.2062	2.2062		3.0653	3.0653	2.7173	2.4687	2.7173	2.4687
H5	2.1416	1.0846	2.8132	3.0653		2.6030	1.7479	1.7543	3.2679	3.7679
H6	2.1416	2.8132	1.0846	3.0653	2.6030		3.2679	3.7679	1.7479	1.7543
H7	2.1491	1.0894	2.9611	2.7173	1.7479	3.2679		1.7504	2.9289	3.9466
H8	2.1451	1.0826	3.4971	2.4687	1.7543	3.7679	1.7504		3.9466	4.2719
H9	2.1491	2.9611	1.0894	2.7173	3.2679	1.7479	2.9289	3.9466		1.7504
H10	2.1451	3.4971	1.0826	2.4687	3.7679	1.7543	3.9466	4.2719	1.7504

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.138	C1	C2	H7	111.453
C1	C2	H8	111.543	C1	C3	H6	111.138
C1	C3	H9	111.453	C1	C3	H10	111.543
C2	C1	C3	119.736	C2	C1	H4	117.222
C3	C1	H4	117.222	H5	C2	H7	107.023
H5	C2	H8	108.084	H6	C3	H9	107.023
H6	C3	H10	108.084	H7	C2	H8	107.388
H9	C3	H10	107.388

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

using model chemistry: ROHF/cc-pVQZ

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	-0.122
2	C	-0.203
3	C	-0.203
4	H	0.105
5	H	0.068
6	H	0.068
7	H	0.059
8	H	0.084
9	H	0.059
10	H	0.084

	x	y	z	Total
	0.283	-0.138	0.000	0.314
CHELPG
AIM
ESP

<r²>	61.270
(<r²>)^1/2	7.828

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

using model chemistry: ROHF/cc-pVQZ

States and conformations

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