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	hartrees
Energy at 0K	-118.390980
Energy at 298.15K	-118.397040
HF Energy	-118.390980
Nuclear repulsion energy	74.619029

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3081	33.42
2	A'	3006	3011	18.92
3	A'	2936	2941	51.15
4	A'	2839	2844	65.73
5	A'	1420	1422	2.57
6	A'	1408	1410	9.31
7	A'	1350	1352	2.40
8	A'	1133	1135	2.43
9	A'	989	990	0.25
10	A'	863	864	1.80
11	A'	397	397	11.89
12	A'	355	355	6.50
13	A'	118	118	0.14
14	A"	3008	3013	29.07
15	A"	2934	2939	11.38
16	A"	2833	2838	30.95
17	A"	1407	1410	0.06
18	A"	1399	1401	0.99
19	A"	1347	1349	4.19
20	A"	1312	1314	6.10
21	A"	1118	1120	0.30
22	A"	906	907	0.46
23	A"	899	901	1.19
24	A"	108	108	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.536	0.000
C2	-0.012	-0.197	1.307
C3	-0.012	-0.197	-1.307
H4	0.229	1.612	0.000
H5	-0.740	-1.040	1.309
H6	-0.740	-1.040	-1.309
H7	0.984	-0.660	1.534
H8	-0.251	0.468	2.162
H9	0.984	-0.660	-1.534
H10	-0.251	0.468	-2.162

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4989	1.4989	1.1021	2.1743	2.1743	2.1860	2.1763	2.1860	2.1763
C2	1.4989		2.6144	2.2448	1.1137	2.8432	1.1219	1.1093	3.0465	3.5405
C3	1.4989	2.6144		2.2448	2.8432	1.1137	3.0465	3.5405	1.1219	1.1093
H4	1.1021	2.2448	2.2448		3.1118	3.1118	2.8439	2.4926	2.8439	2.4926
H5	2.1743	1.1137	2.8432	3.1118		2.6177	1.7801	1.8001	3.3468	3.8156
H6	2.1743	2.8432	1.1137	3.1118	2.6177		3.3468	3.8156	1.7801	1.8001
H7	2.1860	1.1219	3.0465	2.8439	1.7801	3.3468		1.7873	3.0685	4.0574
H8	2.1763	1.1093	3.5405	2.4926	1.8001	3.8156	1.7873		4.0574	4.3240
H9	2.1860	3.0465	1.1219	2.8439	3.3468	1.7801	3.0685	4.0574		1.7873
H10	2.1763	3.5405	1.1093	2.4926	3.8156	1.8001	4.0574	4.3240	1.7873

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.811	C1	C2	H7	112.242
C1	C2	H8	112.245	C1	C3	H6	111.811
C1	C3	H9	112.242	C1	C3	H10	112.245
C2	C1	C3	121.403	C2	C1	H4	118.525
C3	C1	H4	118.525	H5	C2	H7	105.543
H5	C2	H8	108.143	H6	C3	H9	105.543
H6	C3	H10	108.143	H7	C2	H8	106.461
H9	C3	H10	106.461

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

using model chemistry: BLYP/cc-pVDZ

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	-0.131
2	C	0.042
3	C	0.042
4	H	-0.022
5	H	0.009
6	H	0.009
7	H	0.015
8	H	0.010
9	H	0.015
10	H	0.010

	x	y	z	Total
	0.155	-0.137	0.000	0.207
CHELPG
AIM
ESP

	x	y	z
x	4.348	0.053	0.000
y	0.053	5.319	0.000
z	0.000	0.000	6.410

<r²>	62.620
(<r²>)^1/2	7.913

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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