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	hartrees
Energy at 0K	-118.298557
Energy at 298.15K	-118.304633
HF Energy	-118.298557
Nuclear repulsion energy	74.901565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3083	27.33
2	A'	3041	3023	13.52
3	A'	2966	2949	42.99
4	A'	2872	2855	48.41
5	A'	1410	1402	3.45
6	A'	1397	1389	12.61
7	A'	1335	1328	3.91
8	A'	1129	1122	2.82
9	A'	980	974	0.55
10	A'	881	876	2.38
11	A'	401	399	15.25
12	A'	357	355	6.00
13	A'	121	121	0.09
14	A"	3043	3025	20.46
15	A"	2966	2949	8.44
16	A"	2866	2849	33.49
17	A"	1401	1393	0.09
18	A"	1388	1380	2.55
19	A"	1348	1340	7.45
20	A"	1299	1291	1.98
21	A"	1137	1130	0.21
22	A"	897	891	0.79
23	A"	889	884	1.16
24	A"	111	110	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.012	0.535	0.000
C2	-0.012	-0.196	1.299
C3	-0.012	-0.196	-1.299
H4	0.234	1.609	0.000
H5	-0.734	-1.044	1.295
H6	-0.734	-1.044	-1.295
H7	0.985	-0.653	1.529
H8	-0.260	0.464	2.154
H9	0.985	-0.653	-1.529
H10	-0.260	0.464	-2.154

	C1	C2	C3	H4	H5	H6	H7	H8	H9	H10
C1		1.4905	1.4905	1.1024	2.1656	2.1656	2.1781	2.1698	2.1781	2.1698
C2	1.4905		2.5980	2.2378	1.1132	2.8230	1.1210	1.1088	3.0337	3.5248
C3	1.4905	2.5980		2.2378	2.8230	1.1132	3.0337	3.5248	1.1210	1.1088
H4	1.1024	2.2378	2.2378		3.1069	3.1069	2.8321	2.4893	2.8321	2.4893
H5	2.1656	1.1132	2.8230	3.1069		2.5906	1.7787	1.7991	3.3298	3.7947
H6	2.1656	2.8230	1.1132	3.1069	2.5906		3.3298	3.7947	1.7787	1.7991
H7	2.1781	1.1210	3.0337	2.8321	1.7787	3.3298		1.7857	3.0588	4.0459
H8	2.1698	1.1088	3.5248	2.4893	1.7991	3.7947	1.7857		4.0459	4.3090
H9	2.1781	3.0337	1.1210	2.8321	3.3298	1.7787	3.0588	4.0459		1.7857
H10	2.1698	3.5248	1.1088	2.4893	3.7947	1.7991	4.0459	4.3090	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.741	C1	C2	H7	112.265
C1	C2	H8	112.356	C1	C3	H6	111.741
C1	C3	H9	112.265	C1	C3	H10	112.356
C2	C1	C3	121.271	C2	C1	H4	118.553
C3	C1	H4	118.553	H5	C2	H7	105.519
H5	C2	H8	108.133	H6	C3	H9	105.519
H6	C3	H10	108.133	H7	C2	H8	106.424
H9	C3	H10	106.424

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.167
2	C	-0.034
3	C	-0.034
4	H	0.008
5	H	0.035
6	H	0.035
7	H	0.041
8	H	0.037
9	H	0.041
10	H	0.037

	x	y	z	Total
	0.172	-0.154	0.000	0.230
CHELPG
AIM
ESP

	x	y	z
x	4.335	0.053	0.000
y	0.053	5.290	0.000
z	0.000	0.000	6.393

<r²>	62.046
(<r²>)^1/2	7.877

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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