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	hartrees
Energy at 0K	-155.803064
Energy at 298.15K	-155.812026
Nuclear repulsion energy	126.354918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2959	20.20
2	A	3259	2942	71.69
3	A	3252	2935	47.05
4	A	3194	2883	13.55
5	A	3144	2838	24.54
6	A	1681	1517	11.23
7	A	1674	1511	5.05
8	A	1600	1444	1.97
9	A	1572	1419	3.82
10	A	1460	1318	2.68
11	A	1312	1184	3.79
12	A	1213	1095	4.04
13	A	1028	927	0.36
14	A	841	759	0.02
15	A	535	483	19.18
16	A	430	388	23.67
17	A	396	358	0.95
18	A	283	256	0.20
19	A	3381	3052	20.90
20	A	3251	2935	4.24
21	A	3248	2932	19.54
22	A	3189	2879	37.45
23	A	1664	1502	3.60
24	A	1661	1499	0.01
25	A	1562	1410	7.85
26	A	1474	1331	0.80
27	A	1275	1151	0.98
28	A	1056	953	0.57
29	A	1049	947	1.56
30	A	980	884	0.41
31	A	405	365	0.00
32	A	255	231	0.00
33	A	122	110	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.377	0.000
C2	1.486	0.111	0.000
H3	-0.169	1.453	0.000
H4	2.039	0.128	0.921
H5	2.039	0.128	-0.921
C6	-0.659	-0.209	-1.267
C7	-0.659	-0.209	1.267
H8	-0.527	-1.285	-1.291
H9	-1.721	0.009	-1.282
H10	-0.214	0.210	-2.163
H11	-0.527	-1.285	1.291
H12	-1.721	0.009	1.282
H13	-0.214	0.210	2.163

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5096	1.0899	2.2516	2.2516	1.5432	1.5432	2.1692	2.1772	2.1800	2.1692	2.1772	2.1800
C2	1.5096		2.1308	1.0748	1.0748	2.5113	2.5113	2.7690	3.4552	2.7528	2.7690	3.4552	2.7528
H3	1.0899	2.1308		2.7352	2.7352	2.1465	2.1465	3.0485	2.4777	2.4952	3.0485	2.4777	2.4952
H4	2.2516	1.0748	2.7352		1.8425	3.4901	2.7409	3.6710	4.3598	3.8206	2.9528	3.7796	2.5740
H5	2.2516	1.0748	2.7352	1.8425		2.7409	3.4901	2.9528	3.7796	2.5740	3.6710	4.3598	3.8206
C6	1.5432	2.5113	2.1465	3.4901	2.7409		2.5338	1.0846	1.0846	1.0848	2.7782	2.7696	3.4841
C7	1.5432	2.5113	2.1465	2.7409	3.4901	2.5338		2.7782	2.7696	3.4841	1.0846	1.0846	1.0848
H8	2.1692	2.7690	3.0485	3.6710	2.9528	1.0846	2.7782		1.7606	1.7592	2.5820	3.1173	3.7770
H9	2.1772	3.4552	2.4777	4.3598	3.7796	1.0846	2.7696	1.7606		1.7579	3.1173	2.5631	3.7655
H10	2.1800	2.7528	2.4952	3.8206	2.5740	1.0848	3.4841	1.7592	1.7579		3.7770	3.7655	4.3263
H11	2.1692	2.7690	3.0485	2.9528	3.6710	2.7782	1.0846	2.5820	3.1173	3.7770		1.7606	1.7592
H12	2.1772	3.4552	2.4777	3.7796	4.3598	2.7696	1.0846	3.1173	2.5631	3.7655	1.7606		1.7579
H13	2.1800	2.7528	2.4952	2.5740	3.8206	3.4841	1.0848	3.7770	3.7655	4.3263	1.7592	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.270	C1	C2	H5	120.270
C1	C6	H8	110.047	C1	C6	H9	110.683
C1	C6	H10	110.897	C1	C7	H11	110.047
C1	C7	H12	110.683	C1	C7	H13	110.897
C2	C1	H3	109.042	C2	C1	C6	110.697
C2	C1	C7	110.697	H3	C1	C6	107.975
H3	C1	C7	107.975	H4	C2	H5	117.988
C6	C1	C7	110.363	H8	C6	H9	108.514
H8	C6	H10	108.370	H9	C6	H10	108.254
H11	C7	H12	108.514	H11	C7	H13	108.370
H12	C7	H13	108.254

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)

using model chemistry: HF/3-21G*

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	CHELPG
1	C	-0.374	0.516
2	C	-0.334	-0.456
3	H	0.225	-0.081
4	H	0.195	0.136
5	H	0.195	0.136
6	C	-0.549	-0.356
7	C	-0.549	-0.356
8	H	0.201	0.082
9	H	0.198	0.073
10	H	0.197	0.076
11	H	0.201	0.082
12	H	0.198	0.073
13	H	0.197	0.076

	x	y	z	Total
	-0.066	0.179	0.000	0.191
CHELPG	-0.048	0.159	0.000	0.166
AIM
ESP

	x	y	z
x	6.013	-0.019	0.000
y	-0.019	4.742	0.000
z	0.000	0.000	6.079

<r²>	94.795
(<r²>)^1/2	9.736

All results from a given calculation for CH2CH(CH3)2 (Isobutyl radical)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₂CH(CH₃)₂ (Isobutyl radical)