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	hartrees
Energy at 0K	-157.228276
Energy at 298.15K	-157.236896
HF Energy	-156.669703
Nuclear repulsion energy	121.776251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3182	3030	29.79
2	A	3141	2992	33.00
3	A	3136	2986	35.23
4	A	3132	2983	24.12
5	A	3079	2932	30.00
6	A	3063	2917	26.01
7	A	3047	2901	24.38
8	A	3002	2858	36.54
9	A	2975	2833	34.73
10	A	1555	1481	3.46
11	A	1548	1474	5.73
12	A	1542	1469	3.98
13	A	1533	1459	0.63
14	A	1528	1455	5.96
15	A	1474	1404	1.23
16	A	1465	1395	4.04
17	A	1452	1383	0.23
18	A	1354	1290	6.27
19	A	1309	1246	0.05
20	A	1217	1159	0.40
21	A	1167	1112	0.04
22	A	1114	1061	1.00
23	A	1065	1014	0.20
24	A	1015	966	1.72
25	A	1006	958	2.92
26	A	872	830	0.20
27	A	793	755	1.08
28	A	440	419	3.31
29	A	425	405	16.66
30	A	266	254	1.20
31	A	246	234	0.05
32	A	132	126	0.05
33	A	71	68	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.985	-0.047	-0.068
H2	2.072	-0.826	-0.839
H3	2.682	0.762	-0.321
H4	2.336	-0.497	0.878
C5	0.578	0.451	0.038
H6	0.412	1.472	0.384
C7	-0.572	-0.507	0.099
H8	-0.564	-1.048	1.066
H9	-0.436	-1.287	-0.668
C10	-1.934	0.168	-0.086
H11	-2.103	0.925	0.691
H12	-1.992	0.667	-1.061
H13	-2.751	-0.562	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0995	1.0968	1.1050	1.4964	2.2332	2.6038	2.9638	2.7855	3.9252	4.2702	4.1604	4.7645
H2	1.0995		1.7779	1.7678	2.1521	3.0876	2.8236	3.2594	2.5556	4.1957	4.7789	4.3348	4.8982
H3	1.0968	1.7779		1.7724	2.1573	2.4815	3.5182	3.9663	3.7470	4.6605	4.8940	4.7331	5.6002
H4	1.1050	1.7678	1.7724		2.1666	2.7973	3.0100	2.9569	3.2698	4.4272	4.6648	4.8823	5.1670
C5	1.4964	2.1521	2.1573	2.1666		1.0909	1.4982	2.1461	2.1322	2.5310	2.7998	2.8028	3.4805
H6	2.2332	3.0876	2.4815	2.7973	1.0909		2.2287	2.7869	3.0720	2.7248	2.5918	2.9170	3.7829
C7	2.6038	2.8236	3.5182	3.0100	1.4982	2.2287		1.1073	1.1021	1.5313	2.1785	2.1770	2.1835
H8	2.9638	3.2594	3.9663	2.9569	2.1461	2.7869	1.1073		1.7542	2.1636	2.5304	3.0823	2.4931
H9	2.7855	2.5556	3.7470	3.2698	2.1322	3.0720	1.1021	1.7542		2.1680	3.0854	2.5287	2.5094
C10	3.9252	4.1957	4.6605	4.4272	2.5310	2.7248	1.5313	2.1636	2.1680		1.0978	1.0970	1.0971
H11	4.2702	4.7789	4.8940	4.6648	2.7998	2.5918	2.1785	2.5304	3.0854	1.0978		1.7738	1.7741
H12	4.1604	4.3348	4.7331	4.8823	2.8028	2.9170	2.1770	3.0823	2.5287	1.0970	1.7738		1.7765
H13	4.7645	4.8982	5.6002	5.1670	3.4805	3.7829	2.1835	2.4931	2.5094	1.0971	1.7741	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.501	C1	C5	C7	120.799
H2	C1	H3	108.100	H2	C1	H4	106.630
H2	C1	C5	111.080	H3	C1	H4	107.219
H3	C1	C5	111.659	H4	C1	C5	111.904
C5	C7	H8	110.003	C5	C7	H9	109.221
C5	C7	C10	113.321	H6	C5	C7	117.955
C7	C10	H11	110.838	C7	C10	H12	110.763
C7	C10	H13	111.274	H8	C7	H9	105.117
H8	C7	C10	109.102	H9	C7	C10	109.754
H11	C10	H12	107.840	H11	C10	H13	107.857
H12	C10	H13	108.134

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

using model chemistry: QCISD/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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All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: QCISD/6-31G*

States and conformations

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