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	hartrees
Energy at 0K	-117.676081
Energy at 298.15K	-117.682635
HF Energy	-117.676081
Nuclear repulsion energy	75.629511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3284	46.35
2	A'	3213	3213	31.91
3	A'	3176	3176	59.70
4	A'	3115	3115	58.77
5	A'	1608	1608	5.01
6	A'	1606	1606	12.24
7	A'	1539	1539	2.49
8	A'	1278	1278	1.96
9	A'	1144	1144	0.56
10	A'	923	923	1.53
11	A'	541	541	19.52
12	A'	381	381	1.54
13	A'	191	191	0.11
14	A"	3214	3214	36.10
15	A"	3173	3173	10.31
16	A"	3111	3111	28.17
17	A"	1600	1600	0.49
18	A"	1593	1593	0.93
19	A"	1538	1538	5.14
20	A"	1474	1474	4.82
21	A"	1200	1200	0.00
22	A"	1018	1018	0.32
23	A"	1008	1008	0.37
24	A"	149	149	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.019	0.551	0.000
C2	-0.019	-0.201	1.295
C3	-0.019	-0.201	-1.295
H4	0.425	1.530	0.000
H5	-0.787	-0.967	1.302
H6	-0.787	-0.967	-1.302
H7	0.934	-0.702	1.464
H8	-0.192	0.458	2.137
H9	0.934	-0.702	-1.464
H10	-0.192	0.458	-2.137

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4969	1.4969	1.0757	2.1423	2.1423	2.1497	2.1456	2.1497	2.1456
C2	1.4969		2.5893	2.2069	1.0851	2.8143	1.0899	1.0831	2.9615	3.4982
C3	1.4969	2.5893		2.2069	2.8143	1.0851	2.9615	3.4982	1.0899	1.0831
H4	1.0757	2.2069	2.2069		3.0664	3.0664	2.7179	2.4692	2.7179	2.4692
H5	2.1423	1.0851	2.8143	3.0664		2.6043	1.7489	1.7552	3.2688	3.7695
H6	2.1423	2.8143	1.0851	3.0664	2.6043		3.2688	3.7695	1.7489	1.7552
H7	2.1497	1.0899	2.9615	2.7179	1.7489	3.2688		1.7514	2.9285	3.9473
H8	2.1456	1.0831	3.4982	2.4692	1.7552	3.7695	1.7514		3.9473	4.2731
H9	2.1497	2.9615	1.0899	2.7179	3.2688	1.7489	2.9285	3.9473		1.7514
H10	2.1456	3.4982	1.0831	2.4692	3.7695	1.7552	3.9473	4.2731	1.7514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.134	C1	C2	H7	111.435
C1	C2	H8	111.525	C1	C3	H6	111.134
C1	C3	H9	111.435	C1	C3	H10	111.525
C2	C1	C3	119.732	C2	C1	H4	117.212
C3	C1	H4	117.212	H5	C2	H7	107.039
H5	C2	H8	108.096	H6	C3	H9	107.039
H6	C3	H10	108.096	H7	C2	H8	107.403
H9	C3	H10	107.403

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

using model chemistry: ROHF/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.492
2	C	-0.795
3	C	-0.795
4	H	0.386
5	H	0.296
6	H	0.296
7	H	0.279
8	H	0.272
9	H	0.279
10	H	0.272

<r²>	61.314
(<r²>)^1/2	7.830

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

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

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