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	hartrees
Energy at 0K	-157.744060
Energy at 298.15K	-157.752598
HF Energy	-157.744060
Nuclear repulsion energy	126.247960

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3038	22.73
2	A'	3046	2999	53.85
3	A'	3042	2996	60.40
4	A'	2975	2929	25.04
5	A'	2840	2796	35.64
6	A'	1481	1459	8.15
7	A'	1472	1449	5.60
8	A'	1436	1414	2.09
9	A'	1381	1360	2.50
10	A'	1284	1264	3.88
11	A'	1180	1161	1.08
12	A'	1067	1051	0.93
13	A'	964	949	0.55
14	A'	796	784	0.02
15	A'	529	521	29.33
16	A'	399	393	11.17
17	A'	358	352	0.51
18	A'	248	244	0.09
19	A"	3185	3136	20.47
20	A"	3044	2997	22.51
21	A"	3039	2992	3.52
22	A"	2971	2925	43.78
23	A"	1462	1439	2.45
24	A"	1458	1435	0.05
25	A"	1365	1345	3.02
26	A"	1291	1272	1.18
27	A"	1155	1137	0.68
28	A"	948	933	0.02
29	A"	928	914	0.82
30	A"	887	873	0.22
31	A"	372	366	0.20
32	A"	218	215	0.01
33	A"	81	80	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.267	0.234	0.000
C2	0.856	1.212	0.000
H3	-1.219	0.801	0.000
H4	1.240	1.619	0.930
H5	1.240	1.619	-0.930
C6	-0.267	-0.633	-1.271
C7	-0.267	-0.633	1.271
H8	0.640	-1.247	-1.315
H9	-1.133	-1.303	-1.287
H10	-0.300	-0.012	-2.172
H11	0.640	-1.247	1.315
H12	-1.133	-1.303	1.287
H13	-0.300	-0.012	2.172

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4889	1.1084	2.2482	2.2482	1.5383	1.5383	2.1781	2.1837	2.1865	2.1781	2.1837	2.1865
C2	1.4889		2.1152	1.0858	1.0858	2.5059	2.5059	2.7969	3.4551	2.7485	2.7969	3.4551	2.7485
H3	1.1084	2.1152		2.7534	2.7534	2.1397	2.1397	3.0626	2.4681	2.4953	3.0626	2.4681	2.4953
H4	2.2482	1.0858	2.7534		1.8609	3.4910	2.7310	3.6899	4.3687	3.8289	2.9531	3.7812	2.5642
H5	2.2482	1.0858	2.7534	1.8609		2.7310	3.4910	2.9531	3.7812	2.5642	3.6899	4.3687	3.8289
C6	1.5383	2.5059	2.1397	3.4910	2.7310		2.5411	1.0959	1.0953	1.0951	2.8078	2.7817	3.4985
C7	1.5383	2.5059	2.1397	2.7310	3.4910	2.5411		2.8078	2.7817	3.4985	1.0959	1.0953	1.0951
H8	2.1781	2.7969	3.0626	3.6899	2.9531	1.0959	2.8078		1.7740	1.7724	2.6298	3.1486	3.8167
H9	2.1837	3.4551	2.4681	4.3687	3.7812	1.0953	2.7817	1.7740		1.7733	3.1486	2.5730	3.7846
H10	2.1865	2.7485	2.4953	3.8289	2.5642	1.0951	3.4985	1.7724	1.7733		3.8167	3.7846	4.3446
H11	2.1781	2.7969	3.0626	2.9531	3.6899	2.8078	1.0959	2.6298	3.1486	3.8167		1.7740	1.7724
H12	2.1837	3.4551	2.4681	3.7812	4.3687	2.7817	1.0953	3.1486	2.5730	3.7846	1.7740		1.7733
H13	2.1865	2.7485	2.4953	2.5642	3.8289	3.4985	1.0951	3.8167	3.7846	4.3446	1.7724	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.860	C1	C2	H5	120.860
C1	C6	H8	110.433	C1	C6	H9	110.915
C1	C6	H10	111.147	C1	C7	H11	110.433
C1	C7	H12	110.915	C1	C7	H13	111.147
C2	C1	H3	108.153	C2	C1	C6	111.737
C2	C1	C7	111.737	H3	C1	C6	106.765
H3	C1	C7	106.765	H4	C2	H5	117.955
C6	C1	C7	111.375	H8	C6	H9	108.124
H8	C6	H10	107.992	H9	C6	H10	108.115
H11	C7	H12	108.124	H11	C7	H13	107.992
H12	C7	H13	108.115

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

using model chemistry: B97D3/aug-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	0.872
2	C	-1.170
3	H	0.124
4	H	0.274
5	H	0.274
6	C	-0.562
7	C	-0.562
8	H	0.160
9	H	0.129
10	H	0.085
11	H	0.160
12	H	0.129
13	H	0.085

	x	y	z	Total
	-0.313	-0.055	0.000	0.318
CHELPG
AIM
ESP

	x	y	z
x	7.896	0.665	0.000
y	0.665	8.264	0.000
z	0.000	0.000	8.526

<r²>	95.114
(<r²>)^1/2	9.753

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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