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	hartrees
Energy at 0K	-157.746606
Energy at 298.15K	-157.755291
Nuclear repulsion energy	126.302630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3032	19.75
2	A	3125	3001	52.00
3	A	3123	2999	48.71
4	A	3043	2922	21.33
5	A	2931	2814	30.68
6	A	1512	1451	10.77
7	A	1502	1442	8.11
8	A	1469	1410	3.37
9	A	1411	1355	5.54
10	A	1317	1265	4.13
11	A	1205	1157	0.91
12	A	1087	1043	1.06
13	A	990	951	1.30
14	A	822	790	0.06
15	A	536	515	39.24
16	A	409	393	17.16
17	A	358	343	0.67
18	A	262	251	0.18
19	A	3263	3133	15.96
20	A	3123	2999	18.31
21	A	3120	2996	3.71
22	A	3040	2918	43.42
23	A	1491	1431	3.92
24	A	1488	1428	0.22
25	A	1396	1340	7.08
26	A	1325	1272	0.75
27	A	1185	1138	0.56
28	A	972	933	0.00
29	A	942	905	0.87
30	A	907	871	0.68
31	A	373	358	0.23
32	A	235	226	0.01
33	A	122	117	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.354	0.000
C2	1.477	0.143	0.000
H3	-0.188	1.445	0.000
H4	2.040	0.137	0.930
H5	2.040	0.137	-0.930
C6	-0.653	-0.212	-1.268
C7	-0.653	-0.212	1.268
H8	-0.527	-1.300	-1.316
H9	-1.727	0.006	-1.288
H10	-0.206	0.218	-2.171
H11	-0.527	-1.300	1.316
H12	-1.727	0.006	1.288
H13	-0.206	0.218	2.171

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4922	1.1075	2.2520	2.2520	1.5343	1.5343	2.1778	2.1822	2.1846	2.1778	2.1822	2.1846
C2	1.4922		2.1143	1.0866	1.0866	2.5043	2.5043	2.7978	3.4559	2.7476	2.7978	3.4559	2.7476
H3	1.1075	2.1143		2.7458	2.7458	2.1377	2.1377	3.0627	2.4695	2.4936	3.0627	2.4695	2.4936
H4	2.2520	1.0866	2.7458		1.8592	3.4931	2.7363	3.7004	4.3728	3.8288	2.9664	3.7856	2.5667
H5	2.2520	1.0866	2.7458	1.8592		2.7363	3.4931	2.9664	3.7856	2.5667	3.7004	4.3728	3.8288
C6	1.5343	2.5043	2.1377	3.4931	2.7363		2.5358	1.0961	1.0955	1.0955	2.8063	2.7811	3.4941
C7	1.5343	2.5043	2.1377	2.7363	3.4931	2.5358		2.8063	2.7811	3.4941	1.0961	1.0955	1.0955
H8	2.1778	2.7978	3.0627	3.7004	2.9664	1.0961	2.8063		1.7732	1.7712	2.6319	3.1506	3.8161
H9	2.1822	3.4559	2.4695	4.3728	3.7856	1.0955	2.7811	1.7732		1.7711	3.1506	2.5768	3.7847
H10	2.1846	2.7476	2.4936	3.8288	2.5667	1.0955	3.4941	1.7712	1.7711		3.8161	3.7847	4.3413
H11	2.1778	2.7978	3.0627	2.9664	3.7004	2.8063	1.0961	2.6319	3.1506	3.8161		1.7732	1.7712
H12	2.1822	3.4559	2.4695	3.7856	4.3728	2.7811	1.0955	3.1506	2.5768	3.7847	1.7732		1.7711
H13	2.1846	2.7476	2.4936	2.5667	3.8288	3.4941	1.0955	3.8161	3.7847	4.3413	1.7712	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.878	C1	C2	H5	120.878
C1	C6	H8	110.669	C1	C6	H9	111.060
C1	C6	H10	111.249	C1	C7	H11	110.669
C1	C7	H12	111.060	C1	C7	H13	111.249
C2	C1	H3	107.918	C2	C1	C6	111.668
C2	C1	C7	111.668	H3	C1	C6	106.915
H3	C1	C7	106.915	H4	C2	H5	117.644
C6	C1	C7	111.456	H8	C6	H9	108.013
H8	C6	H10	107.834	H9	C6	H10	107.876
H11	C7	H12	108.013	H11	C7	H13	107.834
H12	C7	H13	107.876

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

using model chemistry: B3PW91/6-31+G**

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	0.240
2	C	-0.442
3	H	0.165
4	H	0.148
5	H	0.148
6	C	-0.610
7	C	-0.610
8	H	0.165
9	H	0.157
10	H	0.158
11	H	0.165
12	H	0.157
13	H	0.158

	x	y	z	Total
	-0.244	0.243	0.000	0.345
CHELPG
AIM
ESP

<r²>	94.914
(<r²>)^1/2	9.742

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

using model chemistry: B3PW91/6-31+G**

States and conformations

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