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	hartrees
Energy at 0K	-118.149135
Energy at 298.15K	-118.155273
HF Energy	-117.648375
Nuclear repulsion energy	74.751937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3174	3079
2	A'	3099	3006
3	A'	3034	2943
4	A'	2957	2869
5	A'	1470	1426
6	A'	1462	1418
7	A'	1392	1350
8	A'	1168	1133
9	A'	1015	985
10	A'	888	861
11	A'	392	380
12	A'	333	323
13	A'	143	139
14	A"	3099	3007
15	A"	3035	2944
16	A"	2954	2865
17	A"	1459	1416
18	A"	1450	1407
19	A"	1406	1364
20	A"	1349	1309
21	A"	1148	1114
22	A"	926	898
23	A"	921	894
24	A"	115	112

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.550	0.000
C2	-0.012	-0.202	1.303
C3	-0.012	-0.202	-1.303
H4	0.272	1.609	0.000
H5	-0.789	-0.992	1.307
H6	-0.789	-0.992	-1.307
H7	0.960	-0.713	1.481
H8	-0.195	0.466	2.162
H9	0.960	-0.713	-1.481
H10	-0.195	0.466	-2.162

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5050	1.5050	1.0965	2.1653	2.1653	2.1761	2.1716	2.1761	2.1716
C2	1.5050		2.6069	2.2495	1.1075	2.8356	1.1129	1.1037	2.9937	3.5344
C3	1.5050	2.6069		2.2495	2.8356	1.1075	2.9937	3.5344	1.1129	1.1037
H4	1.0965	2.2495	2.2495		3.0982	3.0982	2.8385	2.4898	2.8385	2.4898
H5	2.1653	1.1075	2.8356	3.0982		2.6139	1.7800	1.7919	3.3034	3.8098
H6	2.1653	2.8356	1.1075	3.0982	2.6139		3.3034	3.8098	1.7800	1.7919
H7	2.1761	1.1129	2.9937	2.8385	1.7800	3.3034		1.7860	2.9628	4.0003
H8	2.1716	1.1037	3.5344	2.4898	1.7919	3.8098	1.7860		4.0003	4.3244
H9	2.1761	2.9937	1.1129	2.8385	3.3034	1.7800	2.9628	4.0003		1.7860
H10	2.1716	3.5344	1.1037	2.4898	3.8098	1.7919	4.0003	4.3244	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.048	C1	C2	H7	111.575
C1	C2	H8	111.780	C1	C3	H6	111.048
C1	C3	H9	111.575	C1	C3	H10	111.780
C2	C1	C3	120.021	C2	C1	H4	118.861
C3	C1	H4	118.861	H5	C2	H7	106.572
H5	C2	H8	108.268	H6	C3	H9	106.572
H6	C3	H10	108.268	H7	C2	H8	107.361
H9	C3	H10	107.361

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

using model chemistry: QCISD(T)=FULL/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: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

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