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	hartrees
Energy at 0K	-157.742435
Energy at 298.15K	-157.750968
HF Energy	-157.742435
Nuclear repulsion energy	126.242134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3043	22.72
2	A'	3047	3004	55.64
3	A'	3044	3001	64.11
4	A'	2976	2934	24.76
5	A'	2840	2801	36.81
6	A'	1483	1462	7.44
7	A'	1474	1453	5.09
8	A'	1436	1416	1.93
9	A'	1382	1363	2.42
10	A'	1284	1266	3.56
11	A'	1180	1163	1.14
12	A'	1068	1053	1.08
13	A'	965	951	0.72
14	A'	797	785	0.02
15	A'	526	519	27.30
16	A'	398	392	10.64
17	A'	357	352	0.44
18	A'	249	245	0.05
19	A"	3186	3141	20.91
20	A"	3045	3002	23.42
21	A"	3040	2997	3.51
22	A"	2972	2930	43.31
23	A"	1463	1443	2.28
24	A"	1459	1439	0.06
25	A"	1367	1348	2.89
26	A"	1292	1274	1.10
27	A"	1156	1139	0.61
28	A"	948	935	0.01
29	A"	928	915	0.86
30	A"	887	875	0.28
31	A"	371	366	0.16
32	A"	220	217	0.01
33	A"	79	78	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	0.235	0.000
C2	0.857	1.211	0.000
H3	-1.220	0.802	0.000
H4	1.240	1.620	0.930
H5	1.240	1.620	-0.930
C6	-0.267	-0.633	-1.270
C7	-0.267	-0.633	1.270
H8	0.640	-1.246	-1.315
H9	-1.133	-1.304	-1.286
H10	-0.301	-0.013	-2.172
H11	0.640	-1.246	1.315
H12	-1.133	-1.304	1.286
H13	-0.301	-0.013	2.172

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4892	1.1085	2.2482	2.2482	1.5384	1.5384	2.1782	2.1843	2.1866	2.1782	2.1843	2.1866
C2	1.4892		2.1163	1.0857	1.0857	2.5058	2.5058	2.7954	3.4555	2.7491	2.7954	3.4555	2.7491
H3	1.1085	2.1163		2.7533	2.7533	2.1402	2.1402	3.0630	2.4695	2.4954	3.0630	2.4695	2.4954
H4	2.2482	1.0857	2.7533		1.8610	3.4911	2.7312	3.6895	4.3691	3.8294	2.9525	3.7817	2.5649
H5	2.2482	1.0857	2.7533	1.8610		2.7312	3.4911	2.9525	3.7817	2.5649	3.6895	4.3691	3.8294
C6	1.5384	2.5058	2.1402	3.4911	2.7312		2.5409	1.0958	1.0953	1.0951	2.8079	2.7816	3.4984
C7	1.5384	2.5058	2.1402	2.7312	3.4911	2.5409		2.8079	2.7816	3.4984	1.0958	1.0953	1.0951
H8	2.1782	2.7954	3.0630	3.6895	2.9525	1.0958	2.8079		1.7740	1.7722	2.6303	3.1488	3.8169
H9	2.1843	3.4555	2.4695	4.3691	3.7817	1.0953	2.7816	1.7740		1.7732	3.1488	2.5730	3.7846
H10	2.1866	2.7491	2.4954	3.8294	2.5649	1.0951	3.4984	1.7722	1.7732		3.8169	3.7846	4.3447
H11	2.1782	2.7954	3.0630	2.9525	3.6895	2.8079	1.0958	2.6303	3.1488	3.8169		1.7740	1.7722
H12	2.1843	3.4555	2.4695	3.7817	4.3691	2.7816	1.0953	3.1488	2.5730	3.7846	1.7740		1.7732
H13	2.1866	2.7491	2.4954	2.5649	3.8294	3.4984	1.0951	3.8169	3.7846	4.3447	1.7722	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.975	C1	C2	H5	120.975
C1	C6	H8	110.109	C1	C6	H9	110.862
C1	C6	H10	111.467	C1	C7	H11	110.109
C1	C7	H12	110.862	C1	C7	H13	111.467
C2	C1	H3	108.184	C2	C1	C6	111.420
C2	C1	C7	111.420	H3	C1	C6	107.188
H3	C1	C7	107.188	H4	C2	H5	117.856
C6	C1	C7	111.207	H8	C6	H9	108.251
H8	C6	H10	108.141	H9	C6	H10	107.899
H11	C7	H12	108.251	H11	C7	H13	108.141
H12	C7	H13	107.899

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

using model chemistry: B97D3/cc-pVTZ

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	0.047
2	C	-0.357
3	H	0.076
4	H	0.129
5	H	0.129
6	C	-0.248
7	C	-0.248
8	H	0.079
9	H	0.078
10	H	0.079
11	H	0.079
12	H	0.078
13	H	0.079

	x	y	z	Total
	-0.286	-0.035	0.000	0.288
CHELPG
AIM
ESP

	x	y	z
x	7.180	0.783	0.000
y	0.783	7.560	0.000
z	0.000	0.000	8.002

<r²>	94.978
(<r²>)^1/2	9.746

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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