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	hartrees
Energy at 0K	-156.605669
Energy at 298.15K	-156.614644
Nuclear repulsion energy	126.480324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	2970	23.45
2	A	3257	2941	93.80
3	A	3253	2937	62.72
4	A	3184	2875	20.50
5	A	3101	2800	43.49
6	A	1666	1504	10.47
7	A	1660	1499	5.12
8	A	1604	1448	1.37
9	A	1576	1423	3.84
10	A	1476	1333	3.93
11	A	1325	1197	2.81
12	A	1220	1102	2.52
13	A	1060	957	0.31
14	A	866	782	0.00
15	A	550	496	19.79
16	A	439	397	23.14
17	A	397	358	0.83
18	A	275	249	0.11
19	A	3396	3066	28.03
20	A	3250	2934	23.46
21	A	3248	2933	8.18
22	A	3179	2870	49.05
23	A	1650	1490	3.54
24	A	1647	1487	0.08
25	A	1565	1413	6.66
26	A	1488	1343	1.43
27	A	1291	1166	0.81
28	A	1063	960	0.03
29	A	1048	946	1.30
30	A	994	898	0.20
31	A	405	366	0.05
32	A	245	222	0.00
33	A	120	108	0.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.363	0.000
C2	1.485	0.120	0.000
H3	-0.172	1.442	0.000
H4	2.041	0.121	0.920
H5	2.041	0.121	-0.920
C6	-0.657	-0.206	-1.267
C7	-0.657	-0.206	1.267
H8	-0.536	-1.284	-1.311
H9	-1.719	0.014	-1.285
H10	-0.213	0.217	-2.162
H11	-0.536	-1.284	1.311
H12	-1.719	0.014	1.285
H13	-0.213	0.217	2.162

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5052	1.0927	2.2523	2.2523	1.5367	1.5367	2.1720	2.1745	2.1770	2.1720	2.1745	2.1770
C2	1.5052		2.1202	1.0752	1.0752	2.5106	2.5106	2.7886	3.4543	2.7508	2.7886	3.4543	2.7508
H3	1.0927	2.1202		2.7368	2.7368	2.1348	2.1348	3.0465	2.4663	2.4849	3.0465	2.4663	2.4849
H4	2.2523	1.0752	2.7368		1.8404	3.4893	2.7406	3.6876	4.3609	3.8196	2.9617	3.7797	2.5755
H5	2.2523	1.0752	2.7368	1.8404		2.7406	3.4893	2.9617	3.7797	2.5755	3.6876	4.3609	3.8196
C6	1.5367	2.5106	2.1348	3.4893	2.7406		2.5342	1.0852	1.0846	1.0848	2.7971	2.7734	3.4832
C7	1.5367	2.5106	2.1348	2.7406	3.4893	2.5342		2.7971	2.7734	3.4832	1.0852	1.0846	1.0848
H8	2.1720	2.7886	3.0465	3.6876	2.9617	1.0852	2.7971		1.7565	1.7550	2.6225	3.1348	3.7970
H9	2.1745	3.4543	2.4663	4.3609	3.7797	1.0846	2.7734	1.7565		1.7541	3.1348	2.5709	3.7671
H10	2.1770	2.7508	2.4849	3.8196	2.5755	1.0848	3.4832	1.7550	1.7541		3.7970	3.7671	4.3233
H11	2.1720	2.7886	3.0465	2.9617	3.6876	2.7971	1.0852	2.6225	3.1348	3.7970		1.7565	1.7550
H12	2.1745	3.4543	2.4663	3.7797	4.3609	2.7734	1.0846	3.1348	2.5709	3.7671	1.7565		1.7541
H13	2.1770	2.7508	2.4849	2.5755	3.8196	3.4832	1.0848	3.7970	3.7671	4.3233	1.7550	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.674	C1	C2	H5	120.674
C1	C6	H8	110.699	C1	C6	H9	110.932
C1	C6	H10	111.116	C1	C7	H11	110.699
C1	C7	H12	110.932	C1	C7	H13	111.116
C2	C1	H3	108.348	C2	C1	C6	111.246
C2	C1	C7	111.246	H3	C1	C6	107.356
H3	C1	C7	107.356	H4	C2	H5	117.714
C6	C1	C7	111.091	H8	C6	H9	108.102
H8	C6	H10	107.952	H9	C6	H10	107.913
H11	C7	H12	108.102	H11	C7	H13	107.952
H12	C7	H13	107.913

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

using model chemistry: HF/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	CHELPG
1	C	-0.210	0.526
2	C	-0.275	-0.437
3	H	0.164	-0.093
4	H	0.147	0.123
5	H	0.147	0.123
6	C	-0.437	-0.280
7	C	-0.437	-0.280
8	H	0.152	0.055
9	H	0.150	0.049
10	H	0.150	0.055
11	H	0.152	0.055
12	H	0.150	0.049
13	H	0.150	0.055

	x	y	z	Total
	-0.085	0.183	0.000	0.202
CHELPG	-0.065	0.170	0.000	0.182
AIM
ESP

	x	y	z
x	6.246	-0.024	0.000
y	-0.024	5.020	0.000
z	0.000	0.000	6.290

<r²>	94.817
(<r²>)^1/2	9.737

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

using model chemistry: HF/6-31G

States and conformations

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