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	hartrees
Energy at 0K	-157.706368
Energy at 298.15K	-157.715018
Nuclear repulsion energy	126.830948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3012	23.31
2	A	3122	2993	63.35
3	A	3120	2991	57.21
4	A	3046	2920	21.89
5	A	2925	2804	34.68
6	A	1523	1460	11.09
7	A	1514	1451	8.49
8	A	1469	1408	2.62
9	A	1416	1357	5.59
10	A	1321	1266	3.02
11	A	1210	1160	0.90
12	A	1088	1043	1.07
13	A	992	951	1.51
14	A	827	793	0.08
15	A	513	492	29.52
16	A	394	377	18.59
17	A	350	335	0.98
18	A	255	244	0.09
19	A	3246	3112	22.22
20	A	3120	2991	20.36
21	A	3117	2988	5.73
22	A	3043	2917	42.35
23	A	1503	1441	3.41
24	A	1498	1436	0.11
25	A	1402	1344	7.34
26	A	1328	1273	0.45
27	A	1190	1140	0.33
28	A	976	935	0.00
29	A	942	903	0.78
30	A	906	869	0.74
31	A	364	348	0.20
32	A	228	218	0.00
33	A	138	132	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	0.233	0.000
C2	0.859	1.201	0.000
H3	-1.213	0.804	0.000
H4	1.225	1.627	0.927
H5	1.225	1.627	-0.927
C6	-0.267	-0.629	-1.261
C7	-0.267	-0.629	1.261
H8	0.635	-1.244	-1.308
H9	-1.131	-1.297	-1.283
H10	-0.298	-0.014	-2.163
H11	0.635	-1.244	1.308
H12	-1.131	-1.297	1.283
H13	-0.298	-0.014	2.163

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4847	1.1048	2.2424	2.2424	1.5277	1.5277	2.1688	2.1751	2.1776	2.1688	2.1751	2.1776
C2	1.4847		2.1089	1.0837	1.0837	2.4915	2.4915	2.7816	3.4413	2.7378	2.7816	3.4413	2.7378
H3	1.1048	2.1089		2.7346	2.7346	2.1305	2.1305	3.0525	2.4629	2.4871	3.0525	2.4629	2.4871
H4	2.2424	1.0837	2.7346		1.8534	3.4789	2.7254	3.6852	4.3565	3.8161	2.9552	3.7717	2.5580
H5	2.2424	1.0837	2.7346	1.8534		2.7254	3.4789	2.9552	3.7717	2.5580	3.6852	4.3565	3.8161
C6	1.5277	2.4915	2.1305	3.4789	2.7254		2.5225	1.0925	1.0921	1.0921	2.7912	2.7682	3.4794
C7	1.5277	2.4915	2.1305	2.7254	3.4789	2.5225		2.7912	2.7682	3.4794	1.0925	1.0921	1.0921
H8	2.1688	2.7816	3.0525	3.6852	2.9552	1.0925	2.7912		1.7669	1.7648	2.6153	3.1353	3.7987
H9	2.1751	3.4413	2.4629	4.3565	3.7717	1.0921	2.7682	1.7669		1.7646	3.1353	2.5650	3.7698
H10	2.1776	2.7378	2.4871	3.8161	2.5580	1.0921	3.4794	1.7648	1.7646		3.7987	3.7698	4.3266
H11	2.1688	2.7816	3.0525	2.9552	3.6852	2.7912	1.0925	2.6153	3.1353	3.7987		1.7669	1.7648
H12	2.1751	3.4413	2.4629	3.7717	4.3565	2.7682	1.0921	3.1353	2.5650	3.7698	1.7669		1.7646
H13	2.1776	2.7378	2.4871	2.5580	3.8161	3.4794	1.0921	3.7987	3.7698	4.3266	1.7648	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.838	C1	C2	H5	120.838
C1	C6	H8	110.639	C1	C6	H9	111.168
C1	C6	H10	111.366	C1	C7	H11	110.639
C1	C7	H12	111.168	C1	C7	H13	111.366
C2	C1	H3	108.158	C2	C1	C6	111.592
C2	C1	C7	111.592	H3	C1	C6	106.962
H3	C1	C7	106.962	H4	C2	H5	117.550
C6	C1	C7	111.301	H8	C6	H9	107.958
H8	C6	H10	107.772	H9	C6	H10	107.787
H11	C7	H12	107.958	H11	C7	H13	107.772
H12	C7	H13	107.787

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

using model chemistry: B1B95/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.269
2	C	-0.415
3	H	0.222
4	H	0.214
5	H	0.214
6	C	-0.637
7	C	-0.637
8	H	0.219
9	H	0.217
10	H	0.219
11	H	0.219
12	H	0.217
13	H	0.219

	x	y	z	Total
	-0.292	0.026	0.000	0.293
CHELPG
AIM
ESP

	x	y	z
x	6.467	0.716	0.000
y	0.716	6.753	0.000
z	0.000	0.000	7.207

<r²>	94.097
(<r²>)^1/2	9.700

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

using model chemistry: B1B95/6-311G*

States and conformations

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