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	hartrees
Energy at 0K	-157.852667
Energy at 298.15K	-157.861327
HF Energy	-157.852667
Nuclear repulsion energy	126.475746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3018	16.78
2	A'	3092	2976	50.67
3	A'	3089	2974	51.47
4	A'	3027	2914	19.77
5	A'	2899	2790	28.84
6	A'	1511	1454	8.72
7	A'	1503	1447	6.42
8	A'	1468	1413	2.22
9	A'	1416	1363	3.41
10	A'	1318	1269	3.55
11	A'	1205	1160	1.11
12	A'	1091	1050	1.08
13	A'	982	945	0.70
14	A'	811	781	0.03
15	A'	545	525	31.86
16	A'	411	396	13.06
17	A'	361	347	0.47
18	A'	253	243	0.09
19	A"	3235	3114	14.81
20	A"	3090	2974	19.77
21	A"	3085	2970	3.48
22	A"	3023	2910	36.29
23	A"	1493	1437	2.84
24	A"	1489	1433	0.07
25	A"	1401	1348	4.38
26	A"	1328	1279	0.89
27	A"	1181	1137	0.74
28	A"	968	932	0.01
29	A"	947	912	0.85
30	A"	907	873	0.28
31	A"	375	361	0.18
32	A"	227	219	0.01
33	A"	108	104	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.274	0.238	0.000
C2	0.862	1.214	0.000
H3	-1.212	0.810	0.000
H4	1.304	1.557	0.926
H5	1.304	1.557	-0.926
C6	-0.274	-0.628	-1.270
C7	-0.274	-0.628	1.270
H8	0.633	-1.232	-1.316
H9	-1.132	-1.302	-1.281
H10	-0.320	-0.016	-2.173
H11	0.633	-1.232	1.316
H12	-1.132	-1.302	1.281
H13	-0.320	-0.016	2.173

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4976	1.0983	2.2558	2.2558	1.5376	1.5376	2.1720	2.1799	2.1881	2.1720	2.1799	2.1881
C2	1.4976		2.1127	1.0823	1.0823	2.5096	2.5096	2.7869	3.4570	2.7622	2.7869	3.4570	2.7622
H3	1.0983	2.1127		2.7829	2.7829	2.1359	2.1359	3.0508	2.4723	2.4899	3.0508	2.4723	2.4899
H4	2.2558	1.0823	2.7829		1.8527	3.4774	2.7177	3.6414	4.3575	3.8361	2.8952	3.7736	2.5817
H5	2.2558	1.0823	2.7829	1.8527		2.7177	3.4774	2.8952	3.7736	2.5817	3.6414	4.3575	3.8361
C6	1.5376	2.5096	2.1359	3.4774	2.7177		2.5404	1.0908	1.0913	1.0917	2.8068	2.7750	3.4973
C7	1.5376	2.5096	2.1359	2.7177	3.4774	2.5404		2.8068	2.7750	3.4973	1.0908	1.0913	1.0917
H8	2.1720	2.7869	3.0508	3.6414	2.8952	1.0908	2.8068		1.7673	1.7663	2.6328	3.1416	3.8159
H9	2.1799	3.4570	2.4723	4.3575	3.7736	1.0913	2.7750	1.7673		1.7636	3.1416	2.5625	3.7744
H10	2.1881	2.7622	2.4899	3.8361	2.5817	1.0917	3.4973	1.7663	1.7636		3.8159	3.7744	4.3456
H11	2.1720	2.7869	3.0508	2.8952	3.6414	2.8068	1.0908	2.6328	3.1416	3.8159		1.7673	1.7663
H12	2.1799	3.4570	2.4723	3.7736	4.3575	2.7750	1.0913	3.1416	2.5625	3.7744	1.7673		1.7636
H13	2.1881	2.7622	2.4899	2.5817	3.8361	3.4973	1.0917	3.8159	3.7744	4.3456	1.7663	1.7636

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	121.098	C1	C2	H5	121.098
C1	C6	H8	110.295	C1	C6	H9	110.888
C1	C6	H10	111.522	C1	C7	H11	110.295
C1	C7	H12	110.888	C1	C7	H13	111.522
C2	C1	H3	107.962	C2	C1	C6	111.537
C2	C1	C7	111.537	H3	C1	C6	107.071
H3	C1	C7	107.071	H4	C2	H5	117.724
C6	C1	C7	111.393	H8	C6	H9	108.172
H8	C6	H10	108.062	H9	C6	H10	107.779
H11	C7	H12	108.172	H11	C7	H13	108.062
H12	C7	H13	107.779

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

using model chemistry: B3LYP/Def2TZVPP

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	0.071
2	C	-0.289
3	H	0.045
4	H	0.103
5	H	0.103
6	C	-0.250
7	C	-0.250
8	H	0.077
9	H	0.078
10	H	0.079
11	H	0.077
12	H	0.078
13	H	0.079

	x	y	z
x	7.178	0.673	0.000
y	0.673	7.551	0.000
z	0.000	0.000	7.892

<r²>	94.949
(<r²>)^1/2	9.744

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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