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	hartrees
Energy at 0K	-157.715372
Energy at 298.15K	-157.723745
Nuclear repulsion energy	121.132992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3056	41.04
2	A	3014	3007	44.01
3	A	3008	3001	49.63
4	A	3000	2993	32.52
5	A	2954	2946	37.08
6	A	2935	2928	45.27
7	A	2908	2901	29.94
8	A	2843	2835	64.86
9	A	2813	2806	52.89
10	A	1487	1483	4.53
11	A	1481	1477	7.58
12	A	1468	1464	5.87
13	A	1455	1451	7.67
14	A	1448	1444	0.66
15	A	1389	1386	4.85
16	A	1384	1380	0.67
17	A	1375	1371	0.34
18	A	1290	1286	7.63
19	A	1246	1243	0.14
20	A	1153	1150	0.34
21	A	1101	1098	0.49
22	A	1051	1048	0.64
23	A	992	989	0.24
24	A	968	965	2.92
25	A	957	955	2.28
26	A	824	822	0.38
27	A	753	751	1.32
28	A	420	419	0.39
29	A	390	389	21.99
30	A	258	258	1.36
31	A	229	228	0.09
32	A	104	104	0.13
33	A	57	57	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.997	-0.041	-0.079
H2	2.091	-0.809	-0.867
H3	2.692	0.777	-0.319
H4	2.379	-0.517	0.851
C5	0.587	0.441	0.065
H6	0.417	1.477	0.374
C7	-0.575	-0.506	0.104
H8	-0.588	-1.058	1.072
H9	-0.436	-1.298	-0.657
C10	-1.949	0.171	-0.094
H11	-2.134	0.929	0.683
H12	-2.006	0.675	-1.070
H13	-2.768	-0.562	-0.043

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1043	1.1001	1.1119	1.4975	2.2374	2.6201	3.0065	2.7989	3.9518	4.3109	4.1851	4.7937
H2	1.1043		1.7819	1.7659	2.1671	3.0934	2.8541	3.3170	2.5832	4.2291	4.8244	4.3620	4.9354
H3	1.1001	1.7819		1.7722	2.1662	2.4789	3.5355	4.0073	3.7689	4.6861	4.9309	4.7584	5.6288
H4	1.1119	1.7659	1.7722		2.1793	2.8379	3.0470	3.0238	3.2876	4.4832	4.7418	4.9330	5.2246
C5	1.4975	2.1671	2.1662	2.1793		1.0941	1.4999	2.1546	2.1431	2.5552	2.8319	2.8394	3.5035
H6	2.2374	3.0934	2.4789	2.8379	1.0941		2.2344	2.8148	3.0810	2.7433	2.6274	2.9326	3.8052
C7	2.6201	2.8541	3.5355	3.0470	1.4999	2.2344		1.1142	1.1069	1.5447	2.1966	2.1955	2.1989
H8	3.0065	3.3170	4.0073	3.0238	2.1546	2.8148	1.1142		1.7527	2.1731	2.5474	3.0986	2.4990
H9	2.7989	2.5832	3.7689	3.2876	2.1431	3.0810	1.1069	1.7527		2.1825	3.1042	2.5542	2.5214
C10	3.9518	4.2291	4.6861	4.4832	2.5552	2.7433	1.5447	2.1731	2.1825		1.1010	1.1002	1.1001
H11	4.3109	4.8244	4.9309	4.7418	2.8319	2.6274	2.1966	2.5474	3.1042	1.1010		1.7760	1.7756
H12	4.1851	4.3620	4.7584	4.9330	2.8394	2.9326	2.1955	3.0986	2.5542	1.1002	1.7760		1.7791
H13	4.7937	4.9354	5.6288	5.2246	3.5035	3.8052	2.1989	2.4990	2.5214	1.1001	1.7756	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.561	C1	C5	C7	121.881
H2	C1	H3	107.868	H2	C1	H4	105.655
H2	C1	C5	111.911	H3	C1	H4	106.482
H3	C1	C5	112.097	H4	C1	C5	112.427
C5	C7	H8	110.141	C5	C7	H9	109.673
C5	C7	C10	114.113	H6	C5	C7	118.096
C7	C10	H11	111.142	C7	C10	H12	111.104
C7	C10	H13	111.377	H8	C7	H9	104.209
H8	C7	C10	108.548	H9	C7	C10	109.688
H11	C10	H12	107.577	H11	C10	H13	107.548
H12	C10	H13	107.915

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)

using model chemistry: BLYP/6-311G*

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	-0.605
2	H	0.198
3	H	0.202
4	H	0.196
5	C	-0.160
6	H	0.176
7	C	-0.382
8	H	0.190
9	H	0.191
10	C	-0.592
11	H	0.193
12	H	0.198
13	H	0.194

	x	y	z	Total
	0.083	-0.157	0.156	0.236
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	118.767
(<r²>)^1/2	10.898

All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for CH₃CHCH₂CH₃ (2-Butyl radical)