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	hartrees
Energy at 0K	-156.728360
Energy at 298.15K	-156.737365
HF Energy	-156.728360
Nuclear repulsion energy	126.823013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2955	21.08
2	A'	3217	2916	91.15
3	A'	3214	2913	69.82
4	A'	3156	2861	21.02
5	A'	3076	2788	38.59
6	A'	1627	1474	7.91
7	A'	1618	1467	4.49
8	A'	1581	1433	1.25
9	A'	1538	1394	3.30
10	A'	1449	1313	5.27
11	A'	1297	1176	1.47
12	A'	1182	1071	1.35
13	A'	1044	947	0.06
14	A'	857	777	0.03
15	A'	554	502	23.41
16	A'	430	390	16.81
17	A'	387	350	0.74
18	A'	278	252	0.17
19	A"	3358	3044	22.42
20	A"	3211	2911	28.82
21	A"	3207	2907	6.36
22	A"	3150	2856	45.23
23	A"	1609	1458	2.25
24	A"	1604	1454	0.01
25	A"	1525	1383	3.48
26	A"	1463	1326	0.94
27	A"	1271	1152	0.56
28	A"	1037	940	0.02
29	A"	1015	920	0.65
30	A"	975	884	0.04
31	A"	396	359	0.13
32	A"	247	224	0.00
33	A"	159	144	0.55

Atom	x (Å)	y (Å)	z (Å)
C1	-0.277	0.237	0.000
C2	0.869	1.213	0.000
H3	-1.206	0.805	0.000
H4	1.319	1.541	0.919
H5	1.319	1.541	-0.919
C6	-0.277	-0.626	-1.266
C7	-0.277	-0.626	1.266
H8	0.622	-1.230	-1.311
H9	-1.132	-1.292	-1.280
H10	-0.317	-0.016	-2.162
H11	0.622	-1.230	1.311
H12	-1.132	-1.292	1.280
H13	-0.317	-0.016	2.162

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5054	1.0885	2.2565	2.2565	1.5316	1.5316	2.1628	2.1693	2.1771	2.1628	2.1693	2.1771
C2	1.5054		2.1140	1.0743	1.0743	2.5092	2.5092	2.7833	3.4520	2.7550	2.7833	3.4520	2.7550
H3	1.0885	2.1140		2.7852	2.7852	2.1239	2.1239	3.0329	2.4579	2.4777	3.0329	2.4579	2.4777
H4	2.2565	1.0743	2.7852		1.8377	3.4659	2.7130	3.6241	4.3434	3.8196	2.8834	3.7631	2.5774
H5	2.2565	1.0743	2.7852	1.8377		2.7130	3.4659	2.8834	3.7631	2.5774	3.6241	4.3434	3.8196
C6	1.5316	2.5092	2.1239	3.4659	2.7130		2.5314	1.0839	1.0840	1.0847	2.7954	2.7667	3.4817
C7	1.5316	2.5092	2.1239	2.7130	3.4659	2.5314		2.7954	2.7667	3.4817	1.0839	1.0840	1.0847
H8	2.1628	2.7833	3.0329	3.6241	2.8834	1.0839	2.7954		1.7552	1.7539	2.6228	3.1295	3.7970
H9	2.1693	3.4520	2.4579	4.3434	3.7631	1.0840	2.7667	1.7552		1.7525	3.1295	2.5596	3.7602
H10	2.1771	2.7550	2.4777	3.8196	2.5774	1.0847	3.4817	1.7539	1.7525		3.7970	3.7602	4.3240
H11	2.1628	2.7833	3.0329	2.8834	3.6241	2.7954	1.0839	2.6228	3.1295	3.7970		1.7552	1.7539
H12	2.1693	3.4520	2.4579	3.7631	4.3434	2.7667	1.0840	3.1295	2.5596	3.7602	1.7552		1.7525
H13	2.1771	2.7550	2.4777	2.5774	3.8196	3.4817	1.0847	3.7970	3.7602	4.3240	1.7539	1.7525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.107	C1	C2	H5	121.107
C1	C6	H8	110.398	C1	C6	H9	110.909
C1	C6	H10	111.496	C1	C7	H11	110.398
C1	C7	H12	110.909	C1	C7	H13	111.496
C2	C1	H3	108.094	C2	C1	C6	111.418
C2	C1	C7	111.418	H3	C1	C6	107.098
H3	C1	C7	107.098	H4	C2	H5	117.584
C6	C1	C7	111.461	H8	C6	H9	108.121
H8	C6	H10	107.960	H9	C6	H10	107.827
H11	C7	H12	108.121	H11	C7	H13	107.960
H12	C7	H13	107.827

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

using model chemistry: HF/Def2TZVPP

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	0.128
2	C	-0.208
3	H	-0.002
4	H	0.065
5	H	0.065
6	C	-0.190
7	C	-0.190
8	H	0.053
9	H	0.057
10	H	0.055
11	H	0.053
12	H	0.057
13	H	0.055

	x	y	z	Total
	-0.304	0.068	0.000	0.312
CHELPG
AIM
ESP

	x	y	z
x	6.591	0.524	0.000
y	0.524	6.913	0.000
z	0.000	0.000	7.307

<r²>	94.452
(<r²>)^1/2	9.719

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

using model chemistry: HF/Def2TZVPP

States and conformations

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