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	hartrees
Energy at 0K	-118.134272
Energy at 298.15K	-118.140444
HF Energy	-117.648641
Nuclear repulsion energy	74.846638

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3194	28.03
2	A'	3118	3118	20.66
3	A'	3056	3056	49.17
4	A'	2981	2981	45.07
5	A'	1483	1483	4.01
6	A'	1475	1475	11.11
7	A'	1407	1407	2.62
8	A'	1180	1180	1.44
9	A'	1027	1027	0.32
10	A'	896	896	1.57
11	A'	398	398	12.43
12	A'	337	337	12.73
13	A'	146	146	0.50
14	A"	3118	3118	27.11
15	A"	3056	3056	5.16
16	A"	2978	2978	26.11
17	A"	1473	1473	0.07
18	A"	1463	1463	1.22
19	A"	1422	1422	7.24
20	A"	1363	1363	2.45
21	A"	1158	1158	0.00
22	A"	936	936	0.75
23	A"	932	932	0.00
24	A"	117	117	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.013	0.549	0.000
C2	-0.013	-0.202	1.302
C3	-0.013	-0.202	-1.302
H4	0.279	1.604	0.000
H5	-0.789	-0.989	1.308
H6	-0.789	-0.989	-1.308
H7	0.958	-0.713	1.479
H8	-0.193	0.466	2.160
H9	0.958	-0.713	-1.479
H10	-0.193	0.466	-2.160

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.5034	1.5034	1.0948	2.1629	2.1629	2.1726	2.1689	2.1726	2.1689
C2	1.5034		2.6049	2.2458	1.1056	2.8346	1.1108	1.1019	2.9894	3.5307
C3	1.5034	2.6049		2.2458	2.8346	1.1056	2.9894	3.5307	1.1108	1.1019
H4	1.0948	2.2458	2.2458		3.0943	3.0943	2.8313	2.4863	2.8313	2.4863
H5	2.1629	1.1056	2.8346	3.0943		2.6153	1.7770	1.7887	3.3002	3.8074
H6	2.1629	2.8346	1.1056	3.0943	2.6153		3.3002	3.8074	1.7770	1.7887
H7	2.1726	1.1108	2.9894	2.8313	1.7770	3.3002		1.7829	2.9570	3.9940
H8	2.1689	1.1019	3.5307	2.4863	1.7887	3.8074	1.7829		3.9940	4.3196
H9	2.1726	2.9894	1.1108	2.8313	3.3002	1.7770	2.9570	3.9940		1.7829
H10	2.1689	3.5307	1.1019	2.4863	3.8074	1.7887	3.9940	4.3196	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.075	C1	C2	H7	111.538
C1	C2	H8	111.783	C1	C3	H6	111.075
C1	C3	H9	111.538	C1	C3	H10	111.783
C2	C1	C3	120.066	C2	C1	H4	118.781
C3	C1	H4	118.781	H5	C2	H7	106.591
H5	C2	H8	108.250	H6	C3	H9	106.591
H6	C3	H10	108.250	H7	C2	H8	107.368
H9	C3	H10	107.368

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

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

States and conformations

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