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	hartrees
Energy at 0K	-117.683124
Energy at 298.15K	-117.689556
HF Energy	-117.683124
Nuclear repulsion energy	75.586037

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3286	2978	43.80	91.08	0.17	0.30
2	A'	3215	2914	31.69	93.42	0.66	0.80
3	A'	3175	2878	61.35	171.94	0.20	0.33
4	A'	3105	2815	62.97	260.01	0.07	0.14
5	A'	1607	1456	4.71	10.80	0.75	0.86
6	A'	1603	1453	12.12	1.51	0.59	0.74
7	A'	1537	1393	2.57	0.79	0.44	0.61
8	A'	1273	1154	1.97	1.21	0.16	0.28
9	A'	1130	1024	0.55	0.31	0.37	0.54
10	A'	919	833	1.62	8.40	0.20	0.33
11	A'	479	434	18.85	1.70	0.46	0.63
12	A'	377	341	3.35	0.29	0.54	0.70
13	A'	171	155	0.12	0.40	0.74	0.85
14	A"	3216	2915	37.35	63.81	0.75	0.86
15	A"	3171	2874	11.42	18.90	0.75	0.86
16	A"	3101	2811	27.33	21.44	0.75	0.86
17	A"	1598	1448	0.58	4.59	0.75	0.86
18	A"	1591	1442	1.01	11.40	0.75	0.86
19	A"	1534	1391	4.67	1.74	0.75	0.86
20	A"	1472	1334	4.96	0.26	0.75	0.86
21	A"	1196	1084	0.03	3.56	0.75	0.86
22	A"	1020	925	0.34	1.61	0.75	0.86
23	A"	1007	913	0.24	0.05	0.75	0.86
24	A"	133	120	0.00	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.016	0.544	0.000
C2	-0.016	-0.200	1.298
C3	-0.016	-0.200	-1.298
H4	0.350	1.556	0.000
H5	-0.765	-0.985	1.300
H6	-0.765	-0.985	-1.300
H7	0.946	-0.679	1.484
H8	-0.216	0.458	2.134
H9	0.946	-0.679	-1.484
H10	-0.216	0.458	-2.134

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4961	1.4961	1.0757	2.1425	2.1425	2.1504	2.1454	2.1504	2.1454
C2	1.4961		2.5958	2.2139	1.0853	2.8156	1.0905	1.0831	2.9825	3.5005
C3	1.4961	2.5958		2.2139	2.8156	1.0853	2.9825	3.5005	1.0905	1.0831
H4	1.0757	2.2139	2.2139		3.0641	3.0641	2.7485	2.4657	2.7485	2.4657
H5	2.1425	1.0853	2.8156	3.0641		2.6003	1.7483	1.7552	3.2826	3.7657
H6	2.1425	2.8156	1.0853	3.0641	2.6003		3.2826	3.7657	1.7483	1.7552
H7	2.1504	1.0905	2.9825	2.7485	1.7483	3.2826		1.7510	2.9686	3.9671
H8	2.1454	1.0831	3.5005	2.4657	1.7552	3.7657	1.7510		3.9671	4.2686
H9	2.1504	2.9825	1.0905	2.7485	3.2826	1.7483	2.9686	3.9671		1.7510
H10	2.1454	3.5005	1.0831	2.4657	3.7657	1.7552	3.9671	4.2686	1.7510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.192	C1	C2	H7	111.515
C1	C2	H8	111.564	C1	C3	H6	111.192
C1	C3	H9	111.515	C1	C3	H10	111.564
C2	C1	C3	120.341	C2	C1	H4	117.897
C3	C1	H4	117.897	H5	C2	H7	106.930
H5	C2	H8	108.081	H6	C3	H9	106.930
H6	C3	H10	108.081	H7	C2	H8	107.336
H9	C3	H10	107.336

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

using model chemistry: HF/Def2TZVPP

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	-0.077
2	C	-0.152
3	C	-0.152
4	H	0.052
5	H	0.050
6	H	0.050
7	H	0.050
8	H	0.064
9	H	0.050
10	H	0.064

	x	y	z	Total
	0.233	-0.103	0.000	0.255
CHELPG
AIM
ESP

	x	y	z
x	4.716	0.037	0.000
y	0.037	5.222	0.000
z	0.000	0.000	5.931

<r²>	61.464
(<r²>)^1/2	7.840

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

using model chemistry: HF/Def2TZVPP

States and conformations

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