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	hartrees
Energy at 0K	-157.651310
Energy at 298.15K	-157.659981
HF Energy	-157.651310
Nuclear repulsion energy	126.920358

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3025	16.80
2	A'	3117	2996	45.55
3	A'	3113	2992	46.91
4	A'	3041	2922	18.21
5	A'	2927	2814	27.12
6	A'	1505	1446	8.65
7	A'	1495	1437	7.42
8	A'	1459	1402	3.26
9	A'	1406	1352	5.17
10	A'	1320	1269	3.12
11	A'	1209	1162	0.83
12	A'	1089	1047	1.32
13	A'	993	954	1.26
14	A'	829	797	0.08
15	A'	539	518	29.00
16	A'	406	390	12.37
17	A'	357	343	0.41
18	A'	255	245	0.08
19	A"	3251	3125	14.06
20	A"	3115	2994	15.21
21	A"	3110	2989	5.79
22	A"	3037	2919	34.26
23	A"	1485	1427	2.86
24	A"	1480	1422	0.14
25	A"	1392	1337	6.91
26	A"	1329	1277	0.49
27	A"	1189	1143	0.48
28	A"	976	938	0.00
29	A"	942	905	0.87
30	A"	906	871	0.63
31	A"	370	356	0.13
32	A"	228	219	0.01
33	A"	109	105	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	0.232	0.000
C2	0.857	1.202	0.000
H3	-1.211	0.804	0.000
H4	1.228	1.620	0.927
H5	1.228	1.620	-0.927
C6	-0.267	-0.629	-1.260
C7	-0.267	-0.629	1.260
H8	0.635	-1.245	-1.304
H9	-1.132	-1.295	-1.281
H10	-0.295	-0.012	-2.161
H11	0.635	-1.245	1.304
H12	-1.132	-1.295	1.281
H13	-0.295	-0.012	2.161

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4846	1.1039	2.2411	2.2411	1.5260	1.5260	2.1664	2.1721	2.1746	2.1664	2.1721	2.1746
C2	1.4846		2.1052	1.0828	1.0828	2.4905	2.4905	2.7817	3.4393	2.7330	2.7817	3.4393	2.7330
H3	1.1039	2.1052		2.7338	2.7338	2.1289	2.1289	3.0503	2.4599	2.4846	3.0503	2.4599	2.4846
H4	2.2411	1.0828	2.7338		1.8544	3.4752	2.7209	3.6795	4.3521	3.8104	2.9497	3.7670	2.5506
H5	2.2411	1.0828	2.7338	1.8544		2.7209	3.4752	2.9497	3.7670	2.5506	3.6795	4.3521	3.8104
C6	1.5260	2.4905	2.1289	3.4752	2.7209		2.5206	1.0927	1.0919	1.0918	2.7875	2.7657	3.4764
C7	1.5260	2.4905	2.1289	2.7209	3.4752	2.5206		2.7875	2.7657	3.4764	1.0927	1.0919	1.0918
H8	2.1664	2.7817	3.0503	3.6795	2.9497	1.0927	2.7875		1.7675	1.7656	2.6089	3.1316	3.7936
H9	2.1721	3.4393	2.4599	4.3521	3.7670	1.0919	2.7657	1.7675		1.7663	3.1316	2.5616	3.7670
H10	2.1746	2.7330	2.4846	3.8104	2.5506	1.0918	3.4764	1.7656	1.7663		3.7936	3.7670	4.3215
H11	2.1664	2.7817	3.0503	2.9497	3.6795	2.7875	1.0927	2.6089	3.1316	3.7936		1.7675	1.7656
H12	2.1721	3.4393	2.4599	3.7670	4.3521	2.7657	1.0919	3.1316	2.5616	3.7670	1.7675		1.7663
H13	2.1746	2.7330	2.4846	2.5506	3.8104	3.4764	1.0918	3.7936	3.7670	4.3215	1.7656	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.799	C1	C2	H5	120.799
C1	C6	H8	110.556	C1	C6	H9	111.057
C1	C6	H10	111.260	C1	C7	H11	110.556
C1	C7	H12	111.057	C1	C7	H13	111.260
C2	C1	H3	107.931	C2	C1	C6	111.632
C2	C1	C7	111.632	H3	C1	C6	107.000
H3	C1	C7	107.000	H4	C2	H5	117.809
C6	C1	C7	111.362	H8	C6	H9	108.014
H8	C6	H10	107.848	H9	C6	H10	107.971
H11	C7	H12	108.014	H11	C7	H13	107.848
H12	C7	H13	107.971

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

using model chemistry: HSEh1PBE/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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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	-0.022
2	C	-0.284
3	H	0.093
4	H	0.112
5	H	0.112
6	C	-0.284
7	C	-0.284
8	H	0.093
9	H	0.092
10	H	0.094
11	H	0.093
12	H	0.092
13	H	0.094

	x	y	z	Total
	-0.296	-0.007	0.000	0.297
CHELPG
AIM
ESP

	x	y	z
x	6.919	0.695	0.000
y	0.695	7.285	0.000
z	0.000	0.000	7.723

<r²>	94.017
(<r²>)^1/2	9.696

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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