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	hartrees
Energy at 0K	-156.723034
Energy at 298.15K	-156.731983
Nuclear repulsion energy	122.426882

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3271	2947	47.28
2	A	3214	2896	56.12
3	A	3212	2894	28.01
4	A	3209	2891	64.37
5	A	3175	2861	41.46
6	A	3153	2841	29.89
7	A	3149	2837	26.49
8	A	3114	2806	53.68
9	A	3093	2787	41.77
10	A	1620	1460	3.66
11	A	1613	1453	6.11
12	A	1606	1447	4.04
13	A	1600	1442	4.37
14	A	1598	1440	1.96
15	A	1545	1392	0.76
16	A	1536	1384	2.91
17	A	1522	1371	0.11
18	A	1426	1285	7.65
19	A	1385	1248	0.20
20	A	1273	1147	0.26
21	A	1191	1074	0.10
22	A	1176	1059	1.79
23	A	1090	982	0.16
24	A	1061	956	0.67
25	A	1048	944	2.27
26	A	896	807	0.22
27	A	833	750	0.63
28	A	540	487	16.94
29	A	450	406	0.41
30	A	277	249	0.54
31	A	259	233	0.03
32	A	162	146	0.09
33	A	85	77	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.982	-0.052	-0.058
H2	2.083	-0.838	-0.800
H3	2.683	0.736	-0.305
H4	2.291	-0.474	0.898
C5	0.577	0.462	-0.002
H6	0.428	1.443	0.416
C7	-0.569	-0.500	0.094
H8	-0.537	-1.011	1.058
H9	-0.445	-1.279	-0.654
C10	-1.933	0.162	-0.076
H11	-2.096	0.918	0.684
H12	-2.013	0.643	-1.044
H13	-2.733	-0.565	0.004

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0851	1.0832	1.0899	1.4970	2.2078	2.5940	2.9169	2.7840	3.9206	4.2566	4.1732	4.7427
H2	1.0851		1.7548	1.7489	2.1432	3.0690	2.8187	3.2165	2.5707	4.2013	4.7694	4.3625	4.8900
H3	1.0832	1.7548		1.7510	2.1453	2.4709	3.5014	3.9085	3.7370	4.6569	4.8833	4.7547	5.5782
H4	1.0899	1.7489	1.7510		2.1504	2.7163	2.9709	2.8829	3.2472	4.3813	4.6075	4.8526	5.1035
C5	1.4970	2.1432	2.1453	2.1504		1.0770	1.4989	2.1289	2.1213	2.5287	2.7967	2.7978	3.4652
H6	2.2078	3.0690	2.4709	2.7163	1.0770		2.2075	2.7137	3.0525	2.7309	2.5915	2.9550	3.7673
C7	2.5940	2.8187	3.5014	2.9709	1.4989	2.2075		1.0915	1.0870	1.5258	2.1661	2.1653	2.1667
H8	2.9169	3.2165	3.9085	2.8829	2.1289	2.7137	1.0915		1.7353	2.1471	2.5084	3.0551	2.4760
H9	2.7840	2.5707	3.7370	3.2472	2.1213	3.0525	1.0870	1.7353		2.1503	3.0568	2.5111	2.4851
C10	3.9206	4.2013	4.6569	4.3813	2.5287	2.7309	1.5258	2.1471	2.1503		1.0847	1.0841	1.0838
H11	4.2566	4.7694	4.8833	4.6075	2.7967	2.5915	2.1661	2.5084	3.0568	1.0847		1.7519	1.7519
H12	4.1732	4.3625	4.7547	4.8526	2.7978	2.9550	2.1653	3.0551	2.5111	1.0841	1.7519		1.7539
H13	4.7427	4.8900	5.5782	5.1035	3.4652	3.7673	2.1667	2.4760	2.4851	1.0838	1.7519	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.192	C1	C5	C7	119.965
H2	C1	H3	108.047	H2	C1	H4	107.044
H2	C1	C5	111.199	H3	C1	H4	107.360
H3	C1	C5	111.486	H4	C1	C5	111.491
C5	C7	H8	109.539	C5	C7	H9	109.206
C5	C7	C10	113.445	H6	C5	C7	117.011
C7	C10	H11	111.024	C7	C10	H12	110.993
C7	C10	H13	111.132	H8	C7	H9	105.607
H8	C7	C10	109.114	H9	C7	C10	109.632
H11	C10	H12	107.754	H11	C10	H13	107.781
H12	C10	H13	108.008

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

using model chemistry: ROHF/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	-0.273
2	H	0.093
3	H	0.105
4	H	0.088
5	C	-0.177
6	H	0.132
7	C	-0.137
8	H	0.088
9	H	0.092
10	C	-0.296
11	H	0.089
12	H	0.095
13	H	0.100

	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>	116.379
(<r²>)^1/2	10.788

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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