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	hartrees
Energy at 0K	-156.728757
Energy at 298.15K	-156.737589
HF Energy	-156.728757
Nuclear repulsion energy	122.390386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3272	2960	40.31
2	A	3213	2907	52.04
3	A	3213	2906	29.82
4	A	3209	2903	61.27
5	A	3170	2868	39.53
6	A	3154	2853	32.68
7	A	3144	2844	25.14
8	A	3101	2805	55.76
9	A	3079	2786	41.99
10	A	1619	1464	3.64
11	A	1613	1459	6.08
12	A	1604	1451	4.63
13	A	1598	1445	4.78
14	A	1595	1443	1.47
15	A	1541	1394	0.30
16	A	1535	1388	2.85
17	A	1520	1375	0.08
18	A	1423	1287	8.09
19	A	1383	1251	0.18
20	A	1269	1148	0.26
21	A	1187	1074	0.07
22	A	1168	1057	1.65
23	A	1090	986	0.18
24	A	1061	959	0.49
25	A	1049	949	2.14
26	A	894	808	0.24
27	A	830	751	0.53
28	A	473	428	15.20
29	A	446	403	4.01
30	A	274	248	0.93
31	A	258	233	0.09
32	A	149	135	0.06
33	A	79	71	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.984	-0.050	-0.058
H2	2.086	-0.827	-0.809
H3	2.680	0.744	-0.299
H4	2.302	-0.483	0.891
C5	0.578	0.455	0.013
H6	0.419	1.458	0.373
C7	-0.571	-0.503	0.089
H8	-0.545	-1.030	1.045
H9	-0.448	-1.272	-0.670
C10	-1.933	0.165	-0.074
H11	-2.095	0.911	0.695
H12	-2.011	0.658	-1.036
H13	-2.735	-0.562	-0.005

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0853	1.0830	1.0905	1.4961	2.2154	2.5994	2.9278	2.7895	3.9234	4.2581	4.1742	4.7469
H2	1.0853		1.7550	1.7482	2.1431	3.0648	2.8232	3.2245	2.5759	4.2041	4.7710	4.3639	4.8942
H3	1.0830	1.7550		1.7510	2.1450	2.4645	3.5040	3.9184	3.7395	4.6552	4.8806	4.7500	5.5779
H4	1.0905	1.7482	1.7510		2.1504	2.7529	2.9829	2.9025	3.2587	4.3917	4.6166	4.8601	5.1160
C5	1.4961	2.1431	2.1450	2.1504		1.0768	1.4982	2.1288	2.1214	2.5294	2.7960	2.8010	3.4651
H6	2.2154	3.0648	2.4645	2.7529	1.0768		2.2151	2.7514	3.0477	2.7216	2.5930	2.9211	3.7640
C7	2.5994	2.8232	3.5040	2.9829	1.4982	2.2151		1.0920	1.0871	1.5256	2.1657	2.1654	2.1663
H8	2.9278	3.2245	3.9184	2.9025	2.1288	2.7514	1.0920		1.7346	2.1467	2.5090	3.0551	2.4733
H9	2.7895	2.5759	3.7395	3.2587	2.1214	3.0477	1.0871	1.7346		2.1505	3.0567	2.5108	2.4854
C10	3.9234	4.2041	4.6552	4.3917	2.5294	2.7216	1.5256	2.1467	2.1505		1.0846	1.0840	1.0837
H11	4.2581	4.7710	4.8806	4.6166	2.7960	2.5930	2.1657	2.5090	3.0567	1.0846		1.7520	1.7519
H12	4.1742	4.3639	4.7500	4.8601	2.8010	2.9211	2.1654	3.0551	2.5108	1.0840	1.7520		1.7538
H13	4.7469	4.8942	5.5779	5.1160	3.4651	3.7640	2.1663	2.4733	2.4854	1.0837	1.7519	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.944	C1	C5	C7	120.479
H2	C1	H3	108.067	H2	C1	H4	106.926
H2	C1	C5	111.243	H3	C1	H4	107.337
H3	C1	C5	111.536	H4	C1	C5	111.508
C5	C7	H8	109.544	C5	C7	H9	109.248
C5	C7	C10	113.536	H6	C5	C7	117.750
C7	C10	H11	111.007	C7	C10	H12	111.014
C7	C10	H13	111.106	H8	C7	H9	105.497
H8	C7	C10	109.061	H9	C7	C10	109.642
H11	C10	H12	107.773	H11	C10	H13	107.790
H12	C10	H13	108.003

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.018
2	H	0.402
3	H	0.276
4	H	0.338
5	C	-0.623
6	H	0.515
7	C	-0.381
8	H	0.307
9	H	0.277
10	C	-1.203
11	H	0.358
12	H	0.394
13	H	0.359

	x	y	z	Total
	0.047	-0.160	0.226	0.281
CHELPG
AIM
ESP

	x	y	z
x	8.337	-0.078	0.007
y	-0.078	6.933	-0.033
z	0.007	-0.033	6.391

<r²>	116.520
(<r²>)^1/2	10.794

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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