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	hartrees
Energy at 0K	-156.950491
Energy at 298.15K	-156.959031
HF Energy	-156.618942
Nuclear repulsion energy	124.295983

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3030	29.26
2	A	3120	3005	79.10
3	A	3117	3002	67.46
4	A	3013	2902	21.36
5	A	2976	2866	38.56
6	A	1549	1491	12.65
7	A	1542	1485	6.56
8	A	1507	1451	2.43
9	A	1456	1402	6.84
10	A	1358	1307	3.85
11	A	1232	1187	3.55
12	A	1122	1080	1.55
13	A	994	957	1.24
14	A	808	778	0.12
15	A	500	482	21.56
16	A	380	366	29.24
17	A	353	340	17.61
18	A	249	240	0.14
19	A	3270	3149	27.38
20	A	3115	3000	20.04
21	A	3113	2998	10.65
22	A	3011	2900	47.97
23	A	1531	1475	4.82
24	A	1531	1474	0.00
25	A	1442	1389	9.16
26	A	1366	1316	1.01
27	A	1201	1156	2.80
28	A	988	951	0.02
29	A	970	934	0.96
30	A	924	890	1.15
31	A	369	356	0.04
32	A	206	198	0.03
33	A	102	98	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.375	0.000
C2	1.509	0.127	0.000
H3	-0.182	1.474	0.000
H4	2.075	0.107	0.937
H5	2.075	0.107	-0.937
C6	-0.668	-0.212	-1.289
C7	-0.668	-0.212	1.289
H8	-0.540	-1.310	-1.319
H9	-1.750	0.014	-1.301
H10	-0.213	0.217	-2.201
H11	-0.540	-1.310	1.319
H12	-1.750	0.014	1.301
H13	-0.213	0.217	2.201

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5289	1.1142	2.2920	2.2920	1.5657	1.5657	2.2069	2.2104	2.2167	2.2069	2.2104	2.2167
C2	1.5289		2.1615	1.0948	1.0948	2.5520	2.5520	2.8288	3.5108	2.7957	2.8288	3.5108	2.7957
H3	1.1142	2.1615		2.7996	2.7996	2.1772	2.1772	3.1016	2.5067	2.5346	3.1016	2.5067	2.5346
H4	2.2920	1.0948	2.7996		1.8741	3.5463	2.7831	3.7328	4.4324	3.8847	2.9983	3.8431	2.6157
H5	2.2920	1.0948	2.7996	1.8741		2.7831	3.5463	2.9983	3.8431	2.6157	3.7328	4.4324	3.8847
C6	1.5657	2.5520	2.1772	3.5463	2.7831		2.5776	1.1060	1.1060	1.1058	2.8325	2.8161	3.5452
C7	1.5657	2.5520	2.1772	2.7831	3.5463	2.5776		2.8325	2.8161	3.5452	1.1060	1.1060	1.1058
H8	2.2069	2.8288	3.1016	3.7328	2.9983	1.1060	2.8325		1.7943	1.7937	2.6380	3.1755	3.8508
H9	2.2104	3.5108	2.5067	4.4324	3.8431	1.1060	2.8161	1.7943		1.7927	3.1755	2.6021	3.8298
H10	2.2167	2.7957	2.5346	3.8847	2.6157	1.1058	3.5452	1.7937	1.7927		3.8508	3.8298	4.4016
H11	2.2069	2.8288	3.1016	2.9983	3.7328	2.8325	1.1060	2.6380	3.1755	3.8508		1.7943	1.7937
H12	2.2104	3.5108	2.5067	3.8431	4.4324	2.8161	1.1060	3.1755	2.6021	3.8298	1.7943		1.7927
H13	2.2167	2.7957	2.5346	2.6157	3.8847	3.5452	1.1058	3.8508	3.8298	4.4016	1.7937	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.862	C1	C2	H5	120.862
C1	C6	H8	110.206	C1	C6	H9	110.475
C1	C6	H10	110.978	C1	C7	H11	110.206
C1	C7	H12	110.475	C1	C7	H13	110.978
C2	C1	H3	108.720	C2	C1	C6	111.106
C2	C1	C7	111.106	H3	C1	C6	107.471
H3	C1	C7	107.471	H4	C2	H5	117.716
C6	C1	C7	110.806	H8	C6	H9	108.421
H8	C6	H10	108.387	H9	C6	H10	108.297
H11	C7	H12	108.421	H11	C7	H13	108.387
H12	C7	H13	108.297

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

using model chemistry: MP2/LANL2DZ

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

using model chemistry: MP2/LANL2DZ

States and conformations

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