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	hartrees
Energy at 0K	-157.738417
Energy at 298.15K	-157.746958
HF Energy	-157.738417
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3037	27.77
2	A	3153	2991	32.18
3	A	3144	2982	36.28
4	A	3142	2980	25.10
5	A	3070	2912	23.87
6	A	3069	2911	37.89
7	A	3040	2883	28.50
8	A	2995	2841	43.91
9	A	2976	2822	35.29
10	A	1547	1468	3.86
11	A	1535	1456	6.85
12	A	1529	1450	5.01
13	A	1515	1437	0.69
14	A	1512	1434	7.40
15	A	1458	1383	1.35
16	A	1450	1375	4.94
17	A	1436	1362	0.56
18	A	1339	1270	6.93
19	A	1295	1228	0.07
20	A	1205	1143	0.43
21	A	1154	1095	0.30
22	A	1092	1036	0.72
23	A	1054	1000	0.20
24	A	1008	956	4.37
25	A	993	942	1.63
26	A	868	824	0.26
27	A	791	750	1.53
28	A	437	414	0.22
29	A	362	343	20.07
30	A	262	249	1.55
31	A	252	239	1.82
32	A	129	123	0.12
33	A	74	70	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.981	-0.045	-0.075
H2	2.060	-0.833	-0.835
H3	2.673	0.759	-0.347
H4	2.351	-0.484	0.868
C5	0.579	0.447	0.052
H6	0.413	1.469	0.388
C7	-0.571	-0.505	0.105
H8	-0.573	-1.039	1.073
H9	-0.431	-1.291	-0.653
C10	-1.932	0.168	-0.092
H11	-2.104	0.931	0.676
H12	-1.985	0.660	-1.069
H13	-2.748	-0.559	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0981	1.0949	1.1038	1.4914	2.2286	2.5996	2.9716	2.7759	3.9187	4.2669	4.1495	4.7572
H2	1.0981		1.7751	1.7627	2.1494	3.0842	2.8134	3.2585	2.5397	4.1823	4.7686	4.3189	4.8827
H3	1.0949	1.7751		1.7672	2.1544	2.4802	3.5108	3.9731	3.7326	4.6493	4.8882	4.7150	5.5876
H4	1.1038	1.7627	1.7672		2.1615	2.7928	3.0200	2.9834	3.2717	4.4371	4.6783	4.8850	5.1783
C5	1.4914	2.1494	2.1544	2.1615		1.0891	1.4937	2.1395	2.1297	2.5300	2.7969	2.8065	3.4764
H6	2.2286	3.0842	2.4802	2.7928	1.0891		2.2240	2.7807	3.0682	2.7238	2.5899	2.9203	3.7787
C7	2.5996	2.8134	3.5108	3.0200	1.4937	2.2240		1.1056	1.1004	1.5310	2.1770	2.1763	2.1819
H8	2.9716	3.2585	3.9731	2.9834	2.1395	2.7807	1.1056		1.7497	2.1590	2.5266	3.0773	2.4864
H9	2.7759	2.5397	3.7326	3.2717	2.1297	3.0682	1.1004	1.7497		2.1669	3.0824	2.5290	2.5079
C10	3.9187	4.1823	4.6493	4.4371	2.5300	2.7238	1.5310	2.1590	2.1669		1.0960	1.0949	1.0948
H11	4.2669	4.7686	4.8882	4.6783	2.7969	2.5899	2.1770	2.5266	3.0824	1.0960		1.7696	1.7704
H12	4.1495	4.3189	4.7150	4.8850	2.8065	2.9203	2.1763	3.0773	2.5290	1.0949	1.7696		1.7727
H13	4.7572	4.8827	5.5876	5.1783	3.4764	3.7787	2.1819	2.4864	2.5079	1.0948	1.7704	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.623	C1	C5	C7	121.120
H2	C1	H3	108.082	H2	C1	H4	106.369
H2	C1	C5	111.302	H3	C1	H4	106.979
H3	C1	C5	111.898	H4	C1	C5	111.922
C5	C7	H8	109.896	C5	C7	H9	109.433
C5	C7	C10	113.528	H6	C5	C7	118.030
C7	C10	H11	110.850	C7	C10	H12	110.853
C7	C10	H13	111.310	H8	C7	H9	104.966
H8	C7	C10	108.876	H9	C7	C10	109.790
H11	C10	H12	107.748	H11	C10	H13	107.830
H12	C10	H13	108.106

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

using model chemistry: wB97X-D/6-31G*

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	-0.524
2	H	0.167
3	H	0.172
4	H	0.167
5	C	-0.132
6	H	0.151
7	C	-0.311
8	H	0.159
9	H	0.158
10	C	-0.499
11	H	0.162
12	H	0.167
13	H	0.163

	x	y	z	Total
	0.059	-0.134	0.154	0.212
CHELPG
AIM
ESP

	x	y	z
x	7.386	0.036	-0.042
y	0.036	6.178	0.073
z	-0.042	0.073	5.351

<r²>	116.278
(<r²>)^1/2	10.783

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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