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	hartrees
Energy at 0K	-156.720041
Energy at 298.15K	-156.729049
HF Energy	-156.720041
Nuclear repulsion energy	126.729313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	2965	21.52
2	A	3224	2929	96.89
3	A	3221	2927	70.09
4	A	3162	2873	20.30
5	A	3086	2804	40.57
6	A	1629	1480	8.13
7	A	1621	1473	4.92
8	A	1581	1436	1.15
9	A	1540	1400	3.34
10	A	1451	1318	5.38
11	A	1298	1179	1.62
12	A	1184	1076	1.27
13	A	1044	948	0.04
14	A	857	779	0.04
15	A	551	501	24.63
16	A	430	391	18.55
17	A	387	352	0.84
18	A	278	253	0.16
19	A	3362	3055	23.15
20	A	3218	2924	29.89
21	A	3215	2921	5.39
22	A	3156	2867	45.90
23	A	1612	1464	2.41
24	A	1607	1460	0.01
25	A	1528	1388	3.32
26	A	1465	1331	0.96
27	A	1271	1155	0.61
28	A	1037	943	0.02
29	A	1017	924	0.58
30	A	976	887	0.02
31	A	397	361	0.17
32	A	246	223	0.00
33	A	156	142	0.73

Atom	x (Å)	y (Å)	z (Å)
C1	-0.270	0.231	0.000
C2	0.877	1.200	0.000
H3	-1.198	0.807	0.000
H4	1.210	1.648	0.919
H5	1.210	1.648	-0.919
C6	-0.270	-0.632	-1.264
C7	-0.270	-0.632	1.264
H8	0.625	-1.244	-1.314
H9	-1.131	-1.292	-1.283
H10	-0.303	-0.016	-2.157
H11	0.625	-1.244	1.314
H12	-1.131	-1.292	1.283
H13	-0.303	-0.016	2.157

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5015	1.0924	2.2461	2.2461	1.5305	1.5305	2.1688	2.1697	2.1719	2.1688	2.1697	2.1719
C2	1.5015		2.1118	1.0755	1.0755	2.5037	2.5037	2.7864	3.4479	2.7433	2.7864	3.4479	2.7433
H3	1.0924	2.1118		2.7116	2.7116	2.1284	2.1284	3.0428	2.4616	2.4769	3.0428	2.4616	2.4769
H4	2.2461	1.0755	2.7116		1.8381	3.4865	2.7401	3.7006	4.3562	3.8112	2.9772	3.7760	2.5678
H5	2.2461	1.0755	2.7116	1.8381		2.7401	3.4865	2.9772	3.7760	2.5678	3.7006	4.3562	3.8112
C6	1.5305	2.5037	2.1284	3.4865	2.7401		2.5285	1.0857	1.0851	1.0851	2.7971	2.7690	3.4768
C7	1.5305	2.5037	2.1284	2.7401	3.4865	2.5285		2.7971	2.7690	3.4768	1.0857	1.0851	1.0851
H8	2.1688	2.7864	3.0428	3.7006	2.9772	1.0857	2.7971		1.7565	1.7549	2.6281	3.1354	3.7973
H9	2.1697	3.4479	2.4616	4.3562	3.7760	1.0851	2.7690	1.7565		1.7542	3.1354	2.5668	3.7620
H10	2.1719	2.7433	2.4769	3.8112	2.5678	1.0851	3.4768	1.7549	1.7542		3.7973	3.7620	4.3150
H11	2.1688	2.7864	3.0428	2.9772	3.7006	2.7971	1.0857	2.6281	3.1354	3.7973		1.7565	1.7549
H12	2.1697	3.4479	2.4616	3.7760	4.3562	2.7690	1.0851	3.1354	2.5668	3.7620	1.7565		1.7542
H13	2.1719	2.7433	2.4769	2.5678	3.8112	3.4768	1.0851	3.7973	3.7620	4.3150	1.7549	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.385	C1	C2	H5	120.385
C1	C6	H8	110.848	C1	C6	H9	110.955
C1	C6	H10	111.126	C1	C7	H11	110.848
C1	C7	H12	110.955	C1	C7	H13	111.126
C2	C1	H3	107.966	C2	C1	C6	111.327
C2	C1	C7	111.327	H3	C1	C6	107.300
H3	C1	C7	107.300	H4	C2	H5	117.415
C6	C1	C7	111.390	H8	C6	H9	108.030
H8	C6	H10	107.881	H9	C6	H10	107.865
H11	C7	H12	108.030	H11	C7	H13	107.881
H12	C7	H13	107.865

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

using model chemistry: HF/TZVP

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	0.141
2	C	-0.319
3	H	0.066
4	H	0.103
5	H	0.103
6	C	-0.287
7	C	-0.287
8	H	0.075
9	H	0.083
10	H	0.082
11	H	0.075
12	H	0.083
13	H	0.082

	x	y	z	Total
	-0.306	0.072	0.000	0.314
CHELPG
AIM
ESP

	x	y	z
x	6.409	0.508	0.000
y	0.508	6.659	0.000
z	0.000	0.000	7.046

<r²>	94.564
(<r²>)^1/2	9.724

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

using model chemistry: HF/TZVP

States and conformations

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