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	hartrees
Energy at 0K	-118.341097
Energy at 298.15K
HF Energy	-118.197431
Nuclear repulsion energy	75.203043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3088	25.28
2	A'	3126	3009	17.64
3	A'	3050	2935	49.96
4	A'	2979	2866	49.55
5	A'	1476	1420	4.53
6	A'	1464	1409	12.97
7	A'	1398	1345	4.01
8	A'	1177	1133	1.82
9	A'	1013	975	0.06
10	A'	898	864	1.91
11	A'	387	373	7.30
12	A'	335	322	18.77
13	A'	121	116	1.56
14	A"	3128	3010	27.18
15	A"	3051	2936	5.54
16	A"	2975	2863	26.81
17	A"	1463	1408	0.19
18	A"	1453	1398	1.24
19	A"	1413	1360	9.15
20	A"	1358	1307	1.18
21	A"	1161	1117	0.06
22	A"	936	900	0.41
23	A"	931	896	0.36
24	A"	108	104	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.010	0.541	0.000
C2	-0.010	-0.199	1.297
C3	-0.010	-0.199	-1.297
H4	0.212	1.608	0.000
H5	-0.794	-0.974	1.316
H6	-0.794	-0.974	-1.316
H7	0.948	-0.728	1.468
H8	-0.169	0.470	2.151
H9	0.948	-0.728	-1.468
H10	-0.169	0.470	-2.151

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4933	1.4933	1.0900	2.1544	2.1544	2.1639	2.1586	2.1639	2.1586
C2	1.4933		2.5934	2.2358	1.1024	2.8352	1.1076	1.0975	2.9730	3.5162
C3	1.4933	2.5934		2.2358	2.8352	1.1024	2.9730	3.5162	1.1076	1.0975
H4	1.0900	2.2358	2.2358		3.0679	3.0679	2.8554	2.4637	2.8554	2.4637
H5	2.1544	1.1024	2.8352	3.0679		2.6310	1.7663	1.7819	3.2927	3.8074
H6	2.1544	2.8352	1.1024	3.0679	2.6310		3.2927	3.8074	1.7663	1.7819
H7	2.1639	1.1076	2.9730	2.8554	1.7663	3.2927		1.7755	2.9351	3.9727
H8	2.1586	1.0975	3.5162	2.4637	1.7819	3.8074	1.7755		3.9727	4.3030
H9	2.1639	2.9730	1.1076	2.8554	3.2927	1.7663	2.9351	3.9727		1.7755
H10	2.1586	3.5162	1.0975	2.4637	3.8074	1.7819	3.9727	4.3030	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.309	C1	C2	H7	111.749
C1	C2	H8	111.943	C1	C3	H6	111.309
C1	C3	H9	111.749	C1	C3	H10	111.943
C2	C1	C3	120.532	C2	C1	H4	119.050
C3	C1	H4	119.050	H5	C2	H7	106.113
H5	C2	H8	108.192	H6	C3	H9	106.113
H6	C3	H10	108.192	H7	C2	H8	107.251
H9	C3	H10	107.251

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

using model chemistry: B2PLYP=FULLultrafine/aug-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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All results from a given calculation for CH3CHCH3 (Isopropyl radical)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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