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	hartrees
Energy at 0K	-118.084811
Energy at 298.15K	-118.091024
HF Energy	-117.648941
Nuclear repulsion energy	75.123544

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3137	23.73
2	A'	3160	3062	16.63
3	A'	3096	3000	40.64
4	A'	3012	2920	35.20
5	A'	1482	1437	4.68
6	A'	1474	1429	13.33
7	A'	1398	1355	3.72
8	A'	1179	1143	1.70
9	A'	1023	992	0.12
10	A'	906	878	1.71
11	A'	406	393	14.72
12	A'	342	331	11.87
13	A'	157	152	0.46
14	A"	3160	3063	21.04
15	A"	3097	3002	3.97
16	A"	3011	2918	26.73
17	A"	1472	1426	0.03
18	A"	1462	1417	1.57
19	A"	1418	1374	9.84
20	A"	1358	1316	1.19
21	A"	1170	1134	0.01
22	A"	931	902	0.74
23	A"	929	900	0.19
24	A"	123	119	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.014	0.550	0.000
C2	-0.014	-0.202	1.295
C3	-0.014	-0.202	-1.295
H4	0.299	1.596	0.000
H5	-0.792	-0.983	1.299
H6	-0.792	-0.983	-1.299
H7	0.952	-0.718	1.465
H8	-0.186	0.461	2.155
H9	0.952	-0.718	-1.465
H10	-0.186	0.461	-2.155

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4975	1.4975	1.0918	2.1552	2.1552	2.1648	2.1639	2.1648	2.1639
C2	1.4975		2.5901	2.2378	1.1029	2.8191	1.1083	1.0994	2.9690	3.5175
C3	1.4975	2.5901		2.2378	2.8191	1.1029	2.9690	3.5175	1.1083	1.0994
H4	1.0918	2.2378	2.2378		3.0873	3.0873	2.8157	2.4837	2.8157	2.4837
H5	2.1552	1.1029	2.8191	3.0873		2.5986	1.7721	1.7847	3.2790	3.7929
H6	2.1552	2.8191	1.1029	3.0873	2.5986		3.2790	3.7929	1.7721	1.7847
H7	2.1648	1.1083	2.9690	2.8157	1.7721	3.2790		1.7784	2.9290	3.9734
H8	2.1639	1.0994	3.5175	2.4837	1.7847	3.7929	1.7784		3.9734	4.3103
H9	2.1648	2.9690	1.1083	2.8157	3.2790	1.7721	2.9290	3.9734		1.7784
H10	2.1639	3.5175	1.0994	2.4837	3.7929	1.7847	3.9734	4.3103	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.042	C1	C2	H7	111.476
C1	C2	H8	111.960	C1	C3	H6	111.042
C1	C3	H9	111.476	C1	C3	H10	111.960
C2	C1	C3	119.725	C2	C1	H4	118.756
C3	C1	H4	118.756	H5	C2	H7	106.527
H5	C2	H8	108.266	H6	C3	H9	106.527
H6	C3	H10	108.266	H7	C2	H8	107.325
H9	C3	H10	107.325

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

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

States and conformations

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