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	hartrees
Energy at 0K	-157.692449
Energy at 298.15K	-157.701105
Nuclear repulsion energy	126.634239

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3023	20.00
2	A	3137	3001	47.08
3	A	3135	2999	51.20
4	A	3054	2921	21.81
5	A	2935	2808	29.02
6	A	1508	1443	10.30
7	A	1500	1435	9.10
8	A	1464	1401	3.07
9	A	1407	1346	5.18
10	A	1313	1256	3.72
11	A	1204	1152	0.62
12	A	1080	1034	1.13
13	A	990	947	1.34
14	A	826	790	0.07
15	A	528	505	39.40
16	A	401	383	17.80
17	A	349	334	0.79
18	A	254	243	0.17
19	A	3268	3126	16.17
20	A	3136	3000	17.29
21	A	3133	2997	4.15
22	A	3051	2919	43.39
23	A	1489	1425	3.79
24	A	1484	1420	0.30
25	A	1393	1333	6.84
26	A	1319	1261	0.61
27	A	1184	1133	0.39
28	A	973	930	0.00
29	A	938	897	0.84
30	A	903	864	0.64
31	A	363	347	0.32
32	A	227	217	0.02
33	A	140	134	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-0.266	0.231	0.000
C2	0.856	1.207	0.000
H3	-1.213	0.803	0.000
H4	1.228	1.627	0.929
H5	1.228	1.627	-0.929
C6	-0.266	-0.631	-1.264
C7	-0.266	-0.631	1.264
H8	0.635	-1.250	-1.306
H9	-1.135	-1.295	-1.286
H10	-0.292	-0.013	-2.166
H11	0.635	-1.250	1.306
H12	-1.135	-1.295	1.286
H13	-0.292	-0.013	2.166

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.4871	1.1059	2.2456	2.2456	1.5302	1.5302	2.1708	2.1767	2.1796	2.1708	2.1767	2.1796
C2	1.4871		2.1086	1.0851	1.0851	2.4970	2.4970	2.7908	3.4463	2.7379	2.7908	3.4463	2.7379
H3	1.1059	2.1086		2.7388	2.7388	2.1330	2.1330	3.0552	2.4618	2.4907	3.0552	2.4618	2.4907
H4	2.2456	1.0851	2.7388		1.8579	3.4842	2.7280	3.6908	4.3618	3.8178	2.9610	3.7746	2.5550
H5	2.2456	1.0851	2.7388	1.8579		2.7280	3.4842	2.9610	3.7746	2.5550	3.6908	4.3618	3.8178
C6	1.5302	2.4970	2.1330	3.4842	2.7280		2.5283	1.0941	1.0936	1.0935	2.7934	2.7746	3.4853
C7	1.5302	2.4970	2.1330	2.7280	3.4842	2.5283		2.7934	2.7746	3.4853	1.0941	1.0936	1.0935
H8	2.1708	2.7908	3.0552	3.6908	2.9610	1.0941	2.7934		1.7705	1.7687	2.6128	3.1392	3.8008
H9	2.1767	3.4463	2.4618	4.3618	3.7746	1.0936	2.7746	1.7705		1.7689	3.1392	2.5719	3.7774
H10	2.1796	2.7379	2.4907	3.8178	2.5550	1.0935	3.4853	1.7687	1.7689		3.8008	3.7774	4.3315
H11	2.1708	2.7908	3.0552	2.9610	3.6908	2.7934	1.0941	2.6128	3.1392	3.8008		1.7705	1.7687
H12	2.1767	3.4463	2.4618	3.7746	4.3618	2.7746	1.0936	3.1392	2.5719	3.7774	1.7705		1.7689
H13	2.1796	2.7379	2.4907	2.5550	3.8178	3.4853	1.0935	3.8008	3.7774	4.3315	1.7687	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.824	C1	C2	H5	120.824
C1	C6	H8	110.520	C1	C6	H9	111.024
C1	C6	H10	111.260	C1	C7	H11	110.520
C1	C7	H12	111.024	C1	C7	H13	111.260
C2	C1	H3	107.914	C2	C1	C6	111.689
C2	C1	C7	111.689	H3	C1	C6	106.921
H3	C1	C7	106.921	H4	C2	H5	117.754
C6	C1	C7	111.408	H8	C6	H9	108.057
H8	C6	H10	107.899	H9	C6	H10	107.951
H11	C7	H12	108.057	H11	C7	H13	107.899
H12	C7	H13	107.951

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

using model chemistry: B1B95/6-31+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	0.153
2	C	-0.408
3	H	0.166
4	H	0.145
5	H	0.145
6	C	-0.572
7	C	-0.572
8	H	0.163
9	H	0.154
10	H	0.155
11	H	0.163
12	H	0.154
13	H	0.155

	x	y	z	Total
	-0.368	-0.037	0.000	0.369
CHELPG
AIM
ESP

	x	y	z
x	7.086	0.588	0.000
y	0.588	7.336	0.000
z	0.000	0.000	7.542

<r²>	94.532
(<r²>)^1/2	9.723

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

using model chemistry: B1B95/6-31+G**

States and conformations

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