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	hartrees
Energy at 0K	-157.686540
Energy at 298.15K	-157.694925
HF Energy	-157.686540
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3109	3048	39.00
2	A	3066	3006	40.34
3	A	3059	2999	45.69
4	A	3046	2986	30.01
5	A	2989	2930	34.34
6	A	2984	2925	44.10
7	A	2952	2895	30.46
8	A	2894	2838	59.51
9	A	2865	2809	46.40
10	A	1508	1478	2.75
11	A	1500	1471	5.12
12	A	1489	1460	3.61
13	A	1476	1447	4.99
14	A	1471	1443	0.25
15	A	1411	1384	1.91
16	A	1407	1379	0.11
17	A	1398	1371	0.38
18	A	1304	1278	12.02
19	A	1260	1235	0.12
20	A	1172	1149	0.39
21	A	1126	1104	0.32
22	A	1063	1042	0.51
23	A	1015	995	0.13
24	A	979	959	3.49
25	A	966	947	2.46
26	A	841	825	0.28
27	A	761	746	1.64
28	A	424	416	0.19
29	A	401	393	19.52
30	A	260	255	1.33
31	A	233	228	0.04
32	A	105	103	0.05
33	A	46	46	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.987	-0.041	-0.081
H2	2.064	-0.831	-0.848
H3	2.675	0.772	-0.358
H4	2.381	-0.486	0.857
C5	0.581	0.441	0.067
H6	0.411	1.471	0.392
C7	-0.574	-0.509	0.108
H8	-0.590	-1.054	1.078
H9	-0.430	-1.298	-0.653
C10	-1.937	0.172	-0.098
H11	-2.114	0.934	0.676
H12	-1.980	0.673	-1.076
H13	-2.760	-0.556	-0.048

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1037	1.1004	1.1108	1.4934	2.2347	2.6099	3.0017	2.7839	3.9297	4.2829	4.1520	4.7750
H2	1.1037		1.7842	1.7683	2.1575	3.0936	2.8243	3.2869	2.5452	4.1927	4.7853	4.3213	4.8979
H3	1.1004	1.7842		1.7737	2.1618	2.4852	3.5229	4.0069	3.7436	4.6579	4.9020	4.7114	5.6033
H4	1.1108	1.7683	1.7737		2.1732	2.8156	3.0480	3.0324	3.2927	4.4708	4.7175	4.9093	5.2204
C5	1.4934	2.1575	2.1618	2.1732		1.0934	1.4958	2.1515	2.1369	2.5378	2.8070	2.8146	3.4887
H6	2.2347	3.0936	2.4852	2.8156	1.0934		2.2292	2.8015	3.0770	2.7274	2.5969	2.9171	3.7889
C7	2.6099	2.8243	3.5229	3.0480	1.4958	2.2292		1.1128	1.1061	1.5377	2.1860	2.1859	2.1925
H8	3.0017	3.2869	4.0069	3.0324	2.1515	2.8015	1.1128		1.7556	2.1681	2.5376	3.0914	2.4954
H9	2.7839	2.5452	3.7436	3.2927	2.1369	3.0770	1.1061	1.7556		2.1773	3.0965	2.5433	2.5192
C10	3.9297	4.1927	4.6579	4.4708	2.5378	2.7274	1.5377	2.1681	2.1773		1.1008	1.1000	1.0998
H11	4.2829	4.7853	4.9020	4.7175	2.8070	2.5969	2.1860	2.5376	3.0965	1.1008		1.7767	1.7784
H12	4.1520	4.3213	4.7114	4.9093	2.8146	2.9171	2.1859	3.0914	2.5433	1.1000	1.7767		1.7815
H13	4.7750	4.8979	5.6033	5.2204	3.4887	3.7889	2.1925	2.4954	2.5192	1.0998	1.7784	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.575	C1	C5	C7	121.426
H2	C1	H3	108.068	H2	C1	H4	106.127
H2	C1	C5	111.400	H3	C1	H4	106.797
H3	C1	C5	112.017	H4	C1	C5	112.111
C5	C7	H8	110.072	C5	C7	H9	109.400
C5	C7	C10	113.633	H6	C5	C7	117.915
C7	C10	H11	110.865	C7	C10	H12	110.830
C7	C10	H13	111.513	H8	C7	H9	104.674
H8	C7	C10	108.838	H9	C7	C10	109.839
H11	C10	H12	107.636	H11	C10	H13	107.754
H12	C10	H13	108.089

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

using model chemistry: B97D3/6-31G*

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	-0.481
2	H	0.152
3	H	0.155
4	H	0.152
5	C	-0.104
6	H	0.129
7	C	-0.273
8	H	0.141
9	H	0.141
10	C	-0.457
11	H	0.148
12	H	0.152
13	H	0.145

	x	y	z	Total
	0.068	-0.141	0.149	0.216
CHELPG
AIM
ESP

	x	y	z
x	7.855	0.052	-0.061
y	0.052	6.301	0.082
z	-0.061	0.082	5.436

<r²>	117.118
(<r²>)^1/2	10.822

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

using model chemistry: B97D3/6-31G*

States and conformations

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