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	hartrees
Energy at 0K	-157.780159
Energy at 298.15K	-157.788696
HF Energy	-157.780159
Nuclear repulsion energy	122.223687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3038	26.83
2	A	3129	2992	33.23
3	A	3120	2984	21.88
4	A	3119	2983	40.88
5	A	3047	2915	29.48
6	A	3043	2911	35.45
7	A	3014	2883	29.95
8	A	2977	2847	45.55
9	A	2956	2827	38.09
10	A	1514	1449	4.71
11	A	1504	1439	8.19
12	A	1495	1430	7.13
13	A	1479	1415	2.09
14	A	1477	1413	7.59
15	A	1435	1372	1.75
16	A	1421	1359	6.45
17	A	1405	1344	1.84
18	A	1319	1262	4.32
19	A	1278	1222	0.05
20	A	1191	1139	0.29
21	A	1143	1093	0.38
22	A	1075	1028	0.97
23	A	1047	1001	0.30
24	A	998	954	4.25
25	A	976	934	0.99
26	A	861	824	0.29
27	A	781	747	1.12
28	A	437	418	0.19
29	A	366	350	24.07
30	A	264	252	1.59
31	A	249	238	0.67
32	A	111	106	0.25
33	A	79	75	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	1.978	-0.045	-0.076
H2	2.055	-0.834	-0.833
H3	2.668	0.757	-0.348
H4	2.346	-0.482	0.867
C5	0.578	0.446	0.053
H6	0.411	1.469	0.383
C7	-0.569	-0.504	0.104
H8	-0.569	-1.035	1.072
H9	-0.427	-1.289	-0.651
C10	-1.929	0.167	-0.092
H11	-2.102	0.928	0.675
H12	-1.983	0.658	-1.067
H13	-2.744	-0.559	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0961	1.0928	1.1020	1.4887	2.2259	2.5944	2.9635	2.7680	3.9131	4.2612	4.1435	4.7495
H2	1.0961		1.7726	1.7602	2.1454	3.0789	2.8063	3.2488	2.5302	4.1745	4.7603	4.3114	4.8727
H3	1.0928	1.7726		1.7644	2.1505	2.4765	3.5038	3.9631	3.7228	4.6425	4.8820	4.7081	5.5787
H4	1.1020	1.7602	1.7644		2.1559	2.7893	3.0134	2.9739	3.2626	4.4294	4.6703	4.8767	5.1689
C5	1.4887	2.1454	2.1505	2.1559		1.0873	1.4907	2.1329	2.1250	2.5275	2.7938	2.8039	3.4719
H6	2.2259	3.0789	2.4765	2.7893	1.0873		2.2203	2.7758	3.0618	2.7202	2.5878	2.9147	3.7735
C7	2.5944	2.8063	3.5038	3.0134	1.4907	2.2203		1.1038	1.0985	1.5293	2.1737	2.1730	2.1793
H8	2.9635	3.2488	3.9631	2.9739	2.1329	2.7758	1.1038		1.7471	2.1568	2.5226	3.0731	2.4850
H9	2.7680	2.5302	3.7228	3.2626	2.1250	3.0618	1.0985	1.7471		2.1652	3.0784	2.5267	2.5060
C10	3.9131	4.1745	4.6425	4.4294	2.5275	2.7202	1.5293	2.1568	2.1652		1.0940	1.0930	1.0928
H11	4.2612	4.7603	4.8820	4.6703	2.7938	2.5878	2.1737	2.5226	3.0784	1.0940		1.7668	1.7672
H12	4.1435	4.3114	4.7081	4.8767	2.8039	2.9147	2.1730	3.0731	2.5267	1.0930	1.7668		1.7695
H13	4.7495	4.8727	5.5787	5.1689	3.4719	3.7735	2.1793	2.4850	2.5060	1.0928	1.7672	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.733	C1	C5	C7	121.097
H2	C1	H3	108.153	H2	C1	H4	106.409
H2	C1	C5	111.294	H3	C1	H4	107.010
H3	C1	C5	111.915	H4	C1	C5	111.780
C5	C7	H8	109.686	C5	C7	H9	109.377
C5	C7	C10	113.625	H6	C5	C7	118.066
C7	C10	H11	110.828	C7	C10	H12	110.829
C7	C10	H13	111.340	H8	C7	H9	104.986
H8	C7	C10	108.924	H9	C7	C10	109.884
H11	C10	H12	107.774	H11	C10	H13	107.829
H12	C10	H13	108.099

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

using model chemistry: wB97X-D/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	-0.307
2	H	0.119
3	H	0.124
4	H	0.120
5	C	-0.211
6	H	0.125
7	C	-0.234
8	H	0.122
9	H	0.121
10	C	-0.329
11	H	0.115
12	H	0.119
13	H	0.116

	x	y	z	Total
	0.065	-0.156	0.143	0.221
CHELPG
AIM
ESP

	x	y	z
x	8.134	-0.029	-0.015
y	-0.029	6.733	0.025
z	-0.015	0.025	5.902

<r²>	116.285
(<r²>)^1/2	10.784

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

using model chemistry: wB97X-D/6-311G**

States and conformations

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