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	hartrees
Energy at 0K	-118.398994
Energy at 298.15K	-118.405082
HF Energy	-118.398994
Nuclear repulsion energy	75.068897

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3065	39.84
2	A'	3048	2988	26.77
3	A'	2983	2924	62.69
4	A'	2899	2843	64.15
5	A'	1495	1465	3.26
6	A'	1482	1453	10.33
7	A'	1413	1386	2.16
8	A'	1171	1148	3.04
9	A'	1025	1005	0.50
10	A'	879	862	1.85
11	A'	404	396	14.16
12	A'	357	350	10.60
13	A'	118	116	0.19
14	A"	3049	2989	34.38
15	A"	2980	2922	11.23
16	A"	2892	2835	35.45
17	A"	1482	1453	0.50
18	A"	1470	1442	0.69
19	A"	1406	1378	3.59
20	A"	1360	1333	6.24
21	A"	1141	1119	0.09
22	A"	937	918	1.79
23	A"	932	914	0.00
24	A"	104	102	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	-0.011	0.536	0.000
C2	-0.011	-0.198	1.301
C3	-0.011	-0.198	-1.301
H4	0.234	1.601	0.000
H5	-0.740	-1.027	1.296
H6	-0.740	-1.027	-1.296
H7	0.975	-0.659	1.523
H8	-0.251	0.463	2.148
H9	0.975	-0.659	-1.523
H10	-0.251	0.463	-2.148

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4938	1.4938	1.0920	2.1576	2.1576	2.1728	2.1623	2.1728	2.1623
C2	1.4938		2.6019	2.2331	1.1040	2.8218	1.1108	1.1002	3.0266	3.5195
C3	1.4938	2.6019		2.2331	2.8218	1.1040	3.0266	3.5195	1.1108	1.1002
H4	1.0920	2.2331	2.2331		3.0875	3.0875	2.8240	2.4785	2.8240	2.4785
H5	2.1576	1.1040	2.8218	3.0875		2.5918	1.7681	1.7843	3.3200	3.7837
H6	2.1576	2.8218	1.1040	3.0875	2.5918		3.3200	3.7837	1.7681	1.7843
H7	2.1728	1.1108	3.0266	2.8240	1.7681	3.3200		1.7748	3.0465	4.0294
H8	2.1623	1.1002	3.5195	2.4785	1.7843	3.7837	1.7748		4.0294	4.2954
H9	2.1728	3.0266	1.1108	2.8240	3.3200	1.7681	3.0465	4.0294		1.7748
H10	2.1623	3.5195	1.1002	2.4785	3.7837	1.7843	4.0294	4.2954	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.427	C1	C2	H7	112.232
C1	C2	H8	112.046	C1	C3	H6	111.427
C1	C3	H9	112.232	C1	C3	H10	112.046
C2	C1	C3	121.124	C2	C1	H4	118.619
C3	C1	H4	118.619	H5	C2	H7	105.937
H5	C2	H8	108.089	H6	C3	H9	105.937
H6	C3	H10	108.089	H7	C2	H8	106.774
H9	C3	H10	106.774

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

using model chemistry: B97D3/6-31G*

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	-0.105
2	C	-0.473
3	C	-0.473
4	H	0.134
5	H	0.152
6	H	0.152
7	H	0.152
8	H	0.155
9	H	0.152
10	H	0.155

	x	y	z	Total
	0.167	-0.114	0.000	0.202
CHELPG
AIM
ESP

	x	y	z
x	3.987	0.057	0.000
y	0.057	4.890	0.000
z	0.000	0.000	5.762

<r²>	61.710
(<r²>)^1/2	7.856

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

using model chemistry: B97D3/6-31G*

States and conformations

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