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	hartrees
Energy at 0K	-156.931504
Energy at 298.15K	-156.940232
Nuclear repulsion energy	125.776082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3033	16.55
2	A	3118	3008	53.95
3	A	3111	3002	39.13
4	A	3047	2940	13.59
5	A	2939	2836	24.80
6	A	1575	1520	10.42
7	A	1568	1513	6.63
8	A	1503	1450	0.94
9	A	1458	1407	4.73
10	A	1343	1296	3.20
11	A	1225	1182	3.32
12	A	1126	1087	2.32
13	A	981	946	1.80
14	A	806	778	0.06
15	A	517	499	28.31
16	A	409	394	20.57
17	A	366	353	0.64
18	A	266	256	0.10
19	A	3247	3133	17.59
20	A	3111	3002	3.43
21	A	3108	2999	15.97
22	A	3043	2936	31.10
23	A	1557	1502	3.00
24	A	1556	1501	0.72
25	A	1446	1395	7.75
26	A	1354	1307	1.15
27	A	1192	1150	1.00
28	A	988	953	0.02
29	A	980	945	2.05
30	A	919	887	0.94
31	A	383	369	0.02
32	A	243	234	0.00
33	A	113	109	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.373	0.000
C2	1.483	0.145	0.000
H3	-0.200	1.461	0.000
H4	2.041	0.139	0.931
H5	2.041	0.139	-0.931
C6	-0.657	-0.219	-1.273
C7	-0.657	-0.219	1.273
H8	-0.512	-1.305	-1.296
H9	-1.732	-0.008	-1.286
H10	-0.208	0.209	-2.177
H11	-0.512	-1.305	1.296
H12	-1.732	-0.008	1.286
H13	-0.208	0.209	2.177

	C1	C2	H3	H4	H5	C6	C7	H8	H9	H10	H11	H12	H13
C1		1.5008	1.1066	2.2560	2.2560	1.5502	1.5502	2.1813	2.1900	2.1932	2.1813	2.1900	2.1932
C2	1.5008		2.1371	1.0856	1.0856	2.5167	2.5167	2.7867	3.4659	2.7579	2.7867	3.4659	2.7579
H3	1.1066	2.1371		2.7642	2.7642	2.1572	2.1572	3.0708	2.4811	2.5114	3.0708	2.4811	2.5114
H4	2.2560	1.0856	2.7642		1.8622	3.5025	2.7431	3.6833	4.3786	3.8377	2.9564	3.7926	2.5728
H5	2.2560	1.0856	2.7642	1.8622		2.7431	3.5025	2.9564	3.7926	2.5728	3.6833	4.3786	3.8377
C6	1.5502	2.5167	2.1572	3.5025	2.7431		2.5467	1.0957	1.0958	1.0960	2.7931	2.7836	3.5057
C7	1.5502	2.5167	2.1572	2.7431	3.5025	2.5467		2.7931	2.7836	3.5057	1.0957	1.0958	1.0960
H8	2.1813	2.7867	3.0708	3.6833	2.9564	1.0957	2.7931		1.7805	1.7783	2.5920	3.1360	3.8011
H9	2.1900	3.4659	2.4811	4.3786	3.7926	1.0958	2.7836	1.7805		1.7783	3.1360	2.5711	3.7891
H10	2.1932	2.7579	2.5114	3.8377	2.5728	1.0960	3.5057	1.7783	1.7783		3.8011	3.7891	4.3542
H11	2.1813	2.7867	3.0708	2.9564	3.6833	2.7931	1.0957	2.5920	3.1360	3.8011		1.7805	1.7783
H12	2.1900	3.4659	2.4811	3.7926	4.3786	2.7836	1.0958	3.1360	2.5711	3.7891	1.7805		1.7783
H13	2.1932	2.7579	2.5114	2.5728	3.8377	3.5057	1.0960	3.8011	3.7891	4.3542	1.7783	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	120.595	C1	C2	H5	120.595
C1	C6	H8	109.863	C1	C6	H9	110.547
C1	C6	H10	110.780	C1	C7	H11	109.863
C1	C7	H12	110.547	C1	C7	H13	110.780
C2	C1	H3	109.161	C2	C1	C6	111.137
C2	C1	C7	111.137	H3	C1	C6	107.399
H3	C1	C7	107.399	H4	C2	H5	118.124
C6	C1	C7	110.453	H8	C6	H9	108.673
H8	C6	H10	108.460	H9	C6	H10	108.456
H11	C7	H12	108.673	H11	C7	H13	108.460
H12	C7	H13	108.456

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.303	0.456
2	C	-0.315	-0.523
3	H	0.203	-0.023
4	H	0.175	0.167
5	H	0.175	0.167
6	C	-0.525	-0.469
7	C	-0.525	-0.469
8	H	0.190	0.126
9	H	0.183	0.108
10	H	0.184	0.113
11	H	0.190	0.126
12	H	0.183	0.108
13	H	0.184	0.113

	x	y	z
x	6.374	-0.029	0.000
y	-0.029	4.865	0.000
z	0.000	0.000	6.274

<r²>	95.090
(<r²>)^1/2	9.751

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

using model chemistry: B3LYP/3-21G

States and conformations

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