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	hartrees
Energy at 0K	-118.239095
Energy at 298.15K	-118.245329
HF Energy	-117.676690
Nuclear repulsion energy	75.893720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3060	17.84
2	A'	3172	2990	12.91
3	A'	3107	2929	32.28
4	A'	3029	2855	30.16
5	A'	1516	1430	5.96
6	A'	1506	1420	15.72
7	A'	1427	1345	4.62
8	A'	1195	1126	2.23
9	A'	1042	983	0.02
10	A'	914	861	1.81
11	A'	408	385	16.59
12	A'	349	329	12.00
13	A'	151	142	0.57
14	A"	3173	2991	17.74
15	A"	3108	2930	3.88
16	A"	3027	2854	22.67
17	A"	1503	1417	0.84
18	A"	1494	1409	1.13
19	A"	1434	1352	10.19
20	A"	1381	1302	1.31
21	A"	1176	1109	0.06
22	A"	951	897	0.91
23	A"	945	890	0.02
24	A"	125	118	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.545	0.000
C2	-0.013	-0.199	1.283
C3	-0.013	-0.199	-1.283
H4	0.272	1.586	0.000
H5	-0.783	-0.971	1.290
H6	-0.783	-0.971	-1.290
H7	0.940	-0.714	1.448
H8	-0.178	0.453	2.136
H9	0.940	-0.714	-1.448
H10	-0.178	0.453	-2.136

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4832	1.4832	1.0789	2.1342	2.1342	2.1427	2.1443	2.1427	2.1443
C2	1.4832		2.5656	2.2167	1.0903	2.7939	1.0957	1.0865	2.9378	3.4843
C3	1.4832	2.5656		2.2167	2.7939	1.0903	2.9378	3.4843	1.0957	1.0865
H4	1.0789	2.2167	2.2167		3.0517	3.0517	2.7990	2.4594	2.7990	2.4594
H5	2.1342	1.0903	2.7939	3.0517		2.5790	1.7495	1.7632	3.2449	3.7584
H6	2.1342	2.7939	1.0903	3.0517	2.5790		3.2449	3.7584	1.7495	1.7632
H7	2.1427	1.0957	2.9378	2.7990	1.7495	3.2449		1.7568	2.8960	3.9316
H8	2.1443	1.0865	3.4843	2.4594	1.7632	3.7584	1.7568		3.9316	4.2718
H9	2.1427	2.9378	1.0957	2.7990	3.2449	1.7495	2.8960	3.9316		1.7568
H10	2.1443	3.4843	1.0865	2.4594	3.7584	1.7632	3.9316	4.2718	1.7568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.132	C1	C2	H7	111.488
C1	C2	H8	112.196	C1	C3	H6	111.132
C1	C3	H9	111.488	C1	C3	H10	112.196
C2	C1	C3	119.737	C2	C1	H4	118.962
C3	C1	H4	118.962	H5	C2	H7	106.323
H5	C2	H8	108.193	H6	C3	H9	106.323
H6	C3	H10	108.193	H7	C2	H8	107.233
H9	C3	H10	107.233

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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