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	hartrees
Energy at 0K	-156.151098
Energy at 298.15K	-156.159796
HF Energy	-155.803939
Nuclear repulsion energy	121.099926

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3202	3046	26.30
2	A	3164	3010	27.01
3	A	3155	3002	27.25
4	A	3147	2994	18.32
5	A	3102	2951	23.31
6	A	3085	2935	23.10
7	A	3082	2932	11.66
8	A	3032	2884	24.05
9	A	3017	2870	22.55
10	A	1607	1529	3.23
11	A	1602	1524	6.09
12	A	1597	1519	4.93
13	A	1585	1507	6.91
14	A	1579	1502	1.16
15	A	1494	1422	1.02
16	A	1492	1419	7.34
17	A	1442	1372	1.80
18	A	1388	1320	4.23
19	A	1348	1282	0.00
20	A	1227	1167	0.67
21	A	1148	1092	0.51
22	A	1123	1068	0.44
23	A	1055	1003	4.38
24	A	1045	994	3.23
25	A	995	946	1.12
26	A	851	809	0.31
27	A	811	771	1.88
28	A	452	430	18.42
29	A	436	415	3.52
30	A	273	260	1.46
31	A	245	233	0.02
32	A	139	132	0.04
33	A	75	72	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.000	-0.048	-0.078
H2	2.064	-0.821	-0.854
H3	2.688	0.763	-0.340
H4	2.355	-0.498	0.864
C5	0.580	0.458	0.046
H6	0.419	1.460	0.437
C7	-0.574	-0.517	0.114
H8	-0.579	-1.035	1.089
H9	-0.432	-1.295	-0.649
C10	-1.949	0.172	-0.098
H11	-2.114	0.936	0.670
H12	-1.980	0.657	-1.079
H13	-2.764	-0.558	-0.042

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0973	1.0952	1.1022	1.5125	2.2447	2.6238	2.9980	2.7924	3.9559	4.2962	4.1639	4.7916
H2	1.0973		1.7784	1.7718	2.1564	3.0948	2.8270	3.2875	2.5493	4.2036	4.7825	4.3116	4.9033
H3	1.0952	1.7784		1.7746	2.1649	2.4977	3.5339	3.9936	3.7506	4.6816	4.9109	4.7273	5.6179
H4	1.1022	1.7718	1.7746		2.1745	2.7855	3.0230	2.9907	3.2697	4.4608	4.6970	4.8879	5.1984
C5	1.5125	2.1564	2.1649	2.1745		1.0876	1.5125	2.1584	2.1403	2.5499	2.8068	2.8036	3.4962
H6	2.2447	3.0948	2.4977	2.7855	1.0876		2.2361	2.7652	3.0813	2.7488	2.5979	2.9495	3.7993
C7	2.6238	2.8270	3.5339	3.0230	1.5125	2.2361		1.1037	1.0992	1.5532	2.1890	2.1858	2.1959
H8	2.9980	3.2875	3.9936	2.9907	2.1584	2.7652	1.1037		1.7639	2.1785	2.5330	3.0863	2.5065
H9	2.7924	2.5493	3.7506	3.2697	2.1403	3.0813	1.0992	1.7639		2.1814	3.0897	2.5273	2.5198
C10	3.9559	4.2036	4.6816	4.4608	2.5499	2.7488	1.5532	2.1785	2.1814		1.0956	1.0945	1.0953
H11	4.2962	4.7825	4.9109	4.6970	2.8068	2.5979	2.1890	2.5330	3.0897	1.0956		1.7768	1.7776
H12	4.1639	4.3116	4.7273	4.8879	2.8036	2.9495	2.1858	3.0863	2.5273	1.0945	1.7768		1.7792
H13	4.7916	4.9033	5.6179	5.1984	3.4962	3.7993	2.1959	2.5065	2.5198	1.0953	1.7776	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.472	C1	C5	C7	120.309
H2	C1	H3	108.416	H2	C1	H4	107.331
H2	C1	C5	110.424	H3	C1	H4	107.720
H3	C1	C5	111.225	H4	C1	C5	111.572
C5	C7	H8	110.198	C5	C7	H9	109.047
C5	C7	C10	112.556	H6	C5	C7	117.707
C7	C10	H11	110.276	C7	C10	H12	110.085
C7	C10	H13	110.830	H8	C7	H9	106.395
H8	C7	C10	108.984	H9	C7	C10	109.471
H11	C10	H12	108.449	H11	C10	H13	108.461
H12	C10	H13	108.678

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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