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	hartrees
Energy at 0K	-157.749433
Energy at 298.15K	-157.758165
Nuclear repulsion energy	125.736633

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3034	20.62
2	A	3119	3000	73.01
3	A	3115	2997	51.53
4	A	3040	2924	19.93
5	A	2905	2795	39.64
6	A	1553	1494	9.16
7	A	1547	1488	6.71
8	A	1498	1441	1.11
9	A	1456	1400	3.58
10	A	1347	1296	4.22
11	A	1231	1185	2.10
12	A	1126	1083	1.65
13	A	997	959	1.66
14	A	819	788	0.04
15	A	543	522	29.95
16	A	423	407	16.24
17	A	366	352	0.41
18	A	258	248	0.06
19	A	3262	3138	24.38
20	A	3113	2994	17.92
21	A	3112	2994	7.40
22	A	3035	2920	41.94
23	A	1537	1478	2.64
24	A	1535	1476	0.97
25	A	1443	1388	5.59
26	A	1355	1304	1.79
27	A	1201	1155	0.72
28	A	990	953	0.01
29	A	973	936	1.38
30	A	925	890	0.68
31	A	382	367	0.08
32	A	233	224	0.01
33	A	115	111	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.359	0.000
C2	1.486	0.151	0.000
H3	-0.201	1.450	0.000
H4	2.046	0.135	0.930
H5	2.046	0.135	-0.930
C6	-0.656	-0.216	-1.275
C7	-0.656	-0.216	1.275
H8	-0.525	-1.305	-1.318
H9	-1.731	-0.001	-1.294
H10	-0.208	0.214	-2.179
H11	-0.525	-1.305	1.318
H12	-1.731	-0.001	1.294
H13	-0.208	0.214	2.179

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5001	1.1097	2.2592	2.2592	1.5456	1.5456	2.1865	2.1914	2.1937	2.1865	2.1914	2.1937
C2	1.5001		2.1293	1.0865	1.0865	2.5200	2.5200	2.8105	3.4708	2.7605	2.8105	3.4708	2.7605
H3	1.1097	2.1293		2.7657	2.7657	2.1476	2.1476	3.0712	2.4745	2.5055	3.0712	2.4745	2.5055
H4	2.2592	1.0865	2.7657		1.8608	3.5063	2.7473	3.7067	4.3862	3.8415	2.9723	3.7976	2.5784
H5	2.2592	1.0865	2.7657	1.8608		2.7473	3.5063	2.9723	3.7976	2.5784	3.7067	4.3862	3.8415
C6	1.5456	2.5200	2.1476	3.5063	2.7473		2.5508	1.0969	1.0963	1.0966	2.8155	2.7937	3.5098
C7	1.5456	2.5200	2.1476	2.7473	3.5063	2.5508		2.8155	2.7937	3.5098	1.0969	1.0963	1.0966
H8	2.1865	2.8105	3.0712	3.7067	2.9723	1.0969	2.8155		1.7761	1.7739	2.6361	3.1587	3.8255
H9	2.1914	3.4708	2.4745	4.3862	3.7976	1.0963	2.7937	1.7761		1.7745	3.1587	2.5885	3.7986
H10	2.1937	2.7605	2.5055	3.8415	2.5784	1.0966	3.5098	1.7739	1.7745		3.8255	3.7986	4.3579
H11	2.1865	2.8105	3.0712	2.9723	3.7067	2.8155	1.0969	2.6361	3.1587	3.8255		1.7761	1.7739
H12	2.1914	3.4708	2.4745	3.7976	4.3862	2.7937	1.0963	3.1587	2.5885	3.7986	1.7761		1.7745
H13	2.1937	2.7605	2.5055	2.5784	3.8415	3.5098	1.0966	3.8255	3.7986	4.3579	1.7739	1.7745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.883	C1	C2	H5	120.883
C1	C6	H8	110.528	C1	C6	H9	110.941
C1	C6	H10	111.113	C1	C7	H11	110.528
C1	C7	H12	110.941	C1	C7	H13	111.113
C2	C1	H3	108.423	C2	C1	C6	111.650
C2	C1	C7	111.650	H3	C1	C6	106.812
H3	C1	C7	106.812	H4	C2	H5	117.817
C6	C1	C7	111.213	H8	C6	H9	108.153
H8	C6	H10	107.949	H9	C6	H10	108.038
H11	C7	H12	108.153	H11	C7	H13	107.949
H12	C7	H13	108.038

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

using model chemistry: B3LYP/6-31G

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	-0.113
2	C	-0.248
3	H	0.135
4	H	0.119
5	H	0.119
6	C	-0.399
7	C	-0.399
8	H	0.135
9	H	0.128
10	H	0.130
11	H	0.135
12	H	0.128
13	H	0.130

	x	y	z	Total
	-0.159	0.163	0.000	0.228
CHELPG
AIM
ESP

	x	y	z
x	6.696	-0.025	0.000
y	-0.025	5.180	0.000
z	0.000	0.000	6.563

<r²>	95.375
(<r²>)^1/2	9.766

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

using model chemistry: B3LYP/6-31G

States and conformations

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