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	hartrees
Energy at 0K	-157.564104
Energy at 298.15K	-157.572825
HF Energy	-157.398823
Nuclear repulsion energy	126.346119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3029	17.19
2	A'	3153	2992	62.77
3	A'	3150	2990	44.82
4	A'	3076	2920	16.22
5	A'	2963	2813	35.01
6	A'	1561	1482	7.08
7	A'	1553	1474	4.45
8	A'	1510	1434	0.78
9	A'	1459	1385	2.30
10	A'	1361	1292	4.68
11	A'	1235	1172	0.89
12	A'	1120	1063	1.22
13	A'	1008	957	1.09
14	A'	832	790	0.01
15	A'	520	494	20.82
16	A'	402	381	18.09
17	A'	365	346	1.20
18	A'	266	252	0.12
19	A"	3292	3125	18.45
20	A"	3149	2989	17.37
21	A"	3148	2988	5.22
22	A"	3073	2916	34.68
23	A"	1543	1464	2.22
24	A"	1539	1461	0.18
25	A"	1444	1371	3.05
26	A"	1371	1301	1.38
27	A"	1210	1148	0.22
28	A"	992	942	0.02
29	A"	966	917	0.85
30	A"	928	881	0.50
31	A"	377	357	0.11
32	A"	237	225	0.00
33	A"	131	124	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.270	0.235	0.000
C2	0.869	1.203	0.000
H3	-1.214	0.809	0.000
H4	1.232	1.633	0.927
H5	1.232	1.633	-0.927
C6	-0.270	-0.632	-1.267
C7	-0.270	-0.632	1.267
H8	0.632	-1.250	-1.309
H9	-1.139	-1.296	-1.287
H10	-0.296	-0.013	-2.169
H11	0.632	-1.250	1.309
H12	-1.139	-1.296	1.287
H13	-0.296	-0.013	2.169

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4948	1.1052	2.2512	2.2512	1.5350	1.5350	2.1758	2.1811	2.1833	2.1758	2.1811	2.1833
C2	1.4948		2.1205	1.0842	1.0842	2.5037	2.5037	2.7907	3.4548	2.7463	2.7907	3.4548	2.7463
H3	1.1052	2.1205		2.7425	2.7425	2.1385	2.1385	3.0602	2.4688	2.4947	3.0602	2.4688	2.4947
H4	2.2512	1.0842	2.7425		1.8540	3.4923	2.7384	3.6975	4.3706	3.8249	2.9695	3.7854	2.5665
H5	2.2512	1.0842	2.7425	1.8540		2.7384	3.4923	2.9695	3.7854	2.5665	3.6975	4.3706	3.8249
C6	1.5350	2.5037	2.1385	3.4923	2.7384		2.5333	1.0945	1.0942	1.0943	2.7982	2.7783	3.4909
C7	1.5350	2.5037	2.1385	2.7384	3.4923	2.5333		2.7982	2.7783	3.4909	1.0945	1.0942	1.0943
H8	2.1758	2.7907	3.0602	3.6975	2.9695	1.0945	2.7982		1.7720	1.7697	2.6179	3.1431	3.8063
H9	2.1811	3.4548	2.4688	4.3706	3.7854	1.0942	2.7783	1.7720		1.7702	3.1431	2.5743	3.7816
H10	2.1833	2.7463	2.4947	3.8249	2.5665	1.0943	3.4909	1.7697	1.7702		3.8063	3.7816	4.3379
H11	2.1758	2.7907	3.0602	2.9695	3.6975	2.7982	1.0945	2.6179	3.1431	3.8063		1.7720	1.7697
H12	2.1811	3.4548	2.4688	3.7854	4.3706	2.7783	1.0942	3.1431	2.5743	3.7816	1.7720		1.7702
H13	2.1833	2.7463	2.4947	2.5665	3.8249	3.4909	1.0943	3.8063	3.7816	4.3379	1.7697	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.765	C1	C2	H5	120.765
C1	C6	H8	110.557	C1	C6	H9	110.996
C1	C6	H10	111.168	C1	C7	H11	110.557
C1	C7	H12	110.996	C1	C7	H13	111.168
C2	C1	H3	108.363	C2	C1	C6	111.446
C2	C1	C7	111.446	H3	C1	C6	107.064
H3	C1	C7	107.064	H4	C2	H5	117.516
C6	C1	C7	111.215	H8	C6	H9	108.114
H8	C6	H10	107.908	H9	C6	H10	107.972
H11	C7	H12	108.114	H11	C7	H13	107.908
H12	C7	H13	107.972

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

using model chemistry: B2PLYP/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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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	-0.106
2	C	-0.326
3	H	0.147
4	H	0.151
5	H	0.151
6	C	-0.458
7	C	-0.458
8	H	0.152
9	H	0.148
10	H	0.149
11	H	0.152
12	H	0.148
13	H	0.149

	x	y	z
x	5.804	0.719	0.000
y	0.719	5.989	0.000
z	0.000	0.000	6.530

<r²>	94.586
(<r²>)^1/2	9.726

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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