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	hartrees
Energy at 0K	-118.313531
Energy at 298.15K	-118.319733
HF Energy	-117.687390
Nuclear repulsion energy	76.063246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3113	16.74
2	A'	3176	3038	12.32
3	A'	3108	2972	32.56
4	A'	3030	2898	30.53
5	A'	1513	1447	5.60
6	A'	1503	1438	15.41
7	A'	1422	1360	4.63
8	A'	1196	1144	2.21
9	A'	1042	997	0.01
10	A'	915	875	1.86
11	A'	400	383	14.40
12	A'	346	331	13.98
13	A'	144	138	0.73
14	A"	3178	3039	16.98
15	A"	3110	2974	3.24
16	A"	3030	2898	23.04
17	A"	1499	1434	0.59
18	A"	1491	1426	1.26
19	A"	1434	1371	10.39
20	A"	1380	1320	0.94
21	A"	1176	1125	0.06
22	A"	954	912	0.89
23	A"	944	903	0.02
24	A"	119	114	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.544	0.000
C2	-0.012	-0.199	1.280
C3	-0.012	-0.199	-1.280
H4	0.249	1.588	0.000
H5	-0.780	-0.970	1.284
H6	-0.780	-0.970	-1.284
H7	0.940	-0.713	1.443
H8	-0.178	0.452	2.131
H9	0.940	-0.713	-1.443
H10	-0.178	0.452	-2.131

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4797	1.4797	1.0763	2.1285	2.1285	2.1373	2.1395	2.1373	2.1395
C2	1.4797		2.5594	2.2134	1.0886	2.7852	1.0937	1.0845	2.9299	3.4763
C3	1.4797	2.5594		2.2134	2.7852	1.0886	2.9299	3.4763	1.0937	1.0845
H4	1.0763	2.2134	2.2134		3.0417	3.0417	2.8026	2.4524	2.8026	2.4524
H5	2.1285	1.0886	2.7852	3.0417		2.5680	1.7463	1.7614	3.2346	3.7480
H6	2.1285	2.7852	1.0886	3.0417	2.5680		3.2346	3.7480	1.7463	1.7614
H7	2.1373	1.0937	2.9299	2.8026	1.7463	3.2346		1.7547	2.8866	3.9220
H8	2.1395	1.0845	3.4763	2.4524	1.7614	3.7480	1.7547		3.9220	4.2621
H9	2.1373	2.9299	1.0937	2.8026	3.2346	1.7463	2.8866	3.9220		1.7547
H10	2.1395	3.4763	1.0845	2.4524	3.7480	1.7614	3.9220	4.2621	1.7547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.033	C1	C2	H7	111.430
C1	C2	H8	112.183	C1	C3	H6	111.033
C1	C3	H9	111.430	C1	C3	H10	112.183
C2	C1	C3	119.734	C2	C1	H4	119.144
C3	C1	H4	119.144	H5	C2	H7	106.302
H5	C2	H8	108.301	H6	C3	H9	106.302
H6	C3	H10	108.301	H7	C2	H8	107.326
H9	C3	H10	107.326

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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/aug-cc-pVQZ

States and conformations

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