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	hartrees
Energy at 0K	-157.748022
Energy at 298.15K	-157.756329
HF Energy	-157.748022
Nuclear repulsion energy	122.020322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3066	29.96
2	A	3048	3005	37.06
3	A	3041	2998	41.65
4	A	3038	2996	28.26
5	A	2977	2935	35.93
6	A	2955	2914	39.83
7	A	2922	2881	32.51
8	A	2886	2845	56.23
9	A	2859	2819	42.86
10	A	1477	1456	3.28
11	A	1470	1450	5.73
12	A	1456	1436	4.72
13	A	1442	1422	5.65
14	A	1437	1417	0.50
15	A	1387	1368	2.51
16	A	1380	1361	0.25
17	A	1374	1355	1.71
18	A	1289	1271	7.69
19	A	1244	1226	0.09
20	A	1161	1145	0.23
21	A	1114	1098	0.48
22	A	1045	1031	0.73
23	A	1008	994	0.14
24	A	972	958	2.91
25	A	955	941	1.19
26	A	835	824	0.31
27	A	752	741	0.98
28	A	427	421	0.22
29	A	361	356	19.07
30	A	256	252	1.05
31	A	230	227	0.29
32	A	87	86	0.43
33	A	36	36	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.983	-0.041	-0.052
H2	2.100	-0.792	-0.847
H3	2.688	0.773	-0.246
H4	2.312	-0.538	0.879
C5	0.579	0.443	0.039
H6	0.392	1.492	0.256
C7	-0.567	-0.506	0.070
H8	-0.544	-1.096	1.008
H9	-0.442	-1.259	-0.726
C10	-1.936	0.168	-0.062
H11	-2.097	0.886	0.750
H12	-2.012	0.714	-1.009
H13	-2.748	-0.566	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1001	1.0945	1.1058	1.4870	2.2305	2.5944	2.9362	2.7961	3.9244	4.2595	4.1764	4.7598
H2	1.1001		1.7765	1.7578	2.1499	3.0579	2.8345	3.2444	2.5874	4.2223	4.7935	4.3818	4.9221
H3	1.0945	1.7765		1.7682	2.1536	2.4586	3.5119	3.9388	3.7630	4.6678	4.8892	4.7625	5.6033
H4	1.1058	1.7578	1.7682		2.1609	2.8627	2.9901	2.9127	3.2680	4.4079	4.6346	4.8812	5.1404
C5	1.4870	2.1499	2.1536	2.1609		1.0874	1.4889	2.1377	2.1275	2.5328	2.8043	2.8084	3.4778
H6	2.2305	3.0579	2.4586	2.8627	1.0874		2.2242	2.8523	3.0377	2.6969	2.6083	2.8257	3.7645
C7	2.5944	2.8345	3.5119	2.9901	1.4889	2.2242		1.1076	1.1027	1.5323	2.1776	2.1776	2.1844
H8	2.9362	3.2444	3.9388	2.9127	2.1377	2.8523	1.1076		1.7447	2.1631	2.5304	3.0814	2.4918
H9	2.7961	2.5874	3.7630	3.2680	2.1275	3.0377	1.1027	1.7447		2.1701	3.0850	2.5370	2.5074
C10	3.9244	4.2223	4.6678	4.4079	2.5328	2.6969	1.5323	2.1631	2.1701		1.0957	1.0953	1.0947
H11	4.2595	4.7935	4.8892	4.6346	2.8043	2.6083	2.1776	2.5304	3.0850	1.0957		1.7691	1.7704
H12	4.1764	4.3818	4.7625	4.8812	2.8084	2.8257	2.1776	3.0814	2.5370	1.0953	1.7691		1.7725
H13	4.7598	4.9221	5.6033	5.1404	3.4778	3.7645	2.1844	2.4918	2.5074	1.0947	1.7704	1.7725

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.733	C1	C5	C7	121.427
H2	C1	H3	108.190	H2	C1	H4	106.151
H2	C1	C5	111.370	H3	C1	H4	106.838
H3	C1	C5	112.023	H4	C1	C5	111.960
C5	C7	H8	109.879	C5	C7	H9	109.319
C5	C7	C10	113.726	H6	C5	C7	118.025
C7	C10	H11	110.854	C7	C10	H12	110.823
C7	C10	H13	111.482	H8	C7	H9	104.688
H8	C7	C10	108.881	H9	C7	C10	109.957
H11	C10	H12	107.671	H11	C10	H13	107.775
H12	C10	H13	108.084

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

using model chemistry: B97D3/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	-0.236
2	H	0.084
3	H	0.088
4	H	0.083
5	C	-0.190
6	H	0.126
7	C	-0.078
8	H	0.071
9	H	0.072
10	C	-0.267
11	H	0.081
12	H	0.084
13	H	0.082

	x	y	z	Total
	0.058	-0.156	0.110	0.200
CHELPG
AIM
ESP

	x	y	z
x	9.243	-0.049	-0.010
y	-0.049	7.340	-0.007
z	-0.010	-0.007	6.456

<r²>	116.856
(<r²>)^1/2	10.810

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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