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	hartrees
Energy at 0K	-157.263393
Energy at 298.15K	-157.271944
Nuclear repulsion energy	121.571884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3210	3078	23.64
2	A	3157	3027	26.37
3	A	3152	3023	17.19
4	A	3151	3021	31.83
5	A	3092	2965	22.13
6	A	3061	2936	29.59
7	A	3058	2933	19.97
8	A	3006	2883	36.10
9	A	2986	2864	35.07
10	A	1495	1433	3.27
11	A	1489	1428	6.71
12	A	1476	1416	5.79
13	A	1467	1407	6.07
14	A	1458	1398	0.66
15	A	1425	1366	2.25
16	A	1395	1338	3.17
17	A	1385	1328	0.66
18	A	1301	1248	6.02
19	A	1265	1213	0.21
20	A	1186	1138	0.29
21	A	1148	1101	0.14
22	A	1070	1026	0.63
23	A	1051	1008	0.96
24	A	979	939	2.07
25	A	962	922	1.02
26	A	858	823	0.15
27	A	764	732	0.70
28	A	432	415	1.21
29	A	395	379	20.89
30	A	253	242	1.48
31	A	243	233	0.36
32	A	135	130	0.09
33	A	70	67	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.987	-0.047	-0.053
H2	2.088	-0.838	-0.817
H3	2.700	0.756	-0.292
H4	2.305	-0.495	0.910
C5	0.577	0.458	0.014
H6	0.401	1.490	0.333
C7	-0.568	-0.508	0.080
H8	-0.535	-1.061	1.044
H9	-0.439	-1.280	-0.702
C10	-1.938	0.165	-0.068
H11	-2.091	0.914	0.726
H12	-2.016	0.680	-1.039
H13	-2.756	-0.570	-0.003

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1037	1.1005	1.1094	1.4987	2.2421	2.5992	2.9314	2.7969	3.9307	4.2615	4.1858	4.7713
H2	1.1037		1.7864	1.7739	2.1569	3.0965	2.8225	3.2238	2.5677	4.2163	4.7869	4.3813	4.9189
H3	1.1005	1.7864		1.7793	2.1655	2.4932	3.5237	3.9440	3.7638	4.6813	4.9009	4.7756	5.6221
H4	1.1094	1.7739	1.7793		2.1672	2.8108	2.9904	2.8995	3.2779	4.4045	4.6203	4.8838	5.1431
C5	1.4987	2.1569	2.1655	2.1672		1.0946	1.4997	2.1462	2.1365	2.5338	2.7992	2.8077	3.4878
H6	2.2421	3.0965	2.4932	2.8108	1.0946		2.2351	2.8093	3.0738	2.7182	2.5880	2.8949	3.7841
C7	2.5992	2.8225	3.5237	2.9904	1.4997	2.2351		1.1114	1.1063	1.5342	2.1817	2.1820	2.1903
H8	2.9314	3.2238	3.9440	2.8995	2.1462	2.8093	1.1114		1.7622	2.1700	2.5344	3.0921	2.5034
H9	2.7969	2.5677	3.7638	3.2779	2.1365	3.0738	1.1063	1.7622		2.1766	3.0953	2.5377	2.5221
C10	3.9307	4.2163	4.6813	4.4045	2.5338	2.7182	1.5342	2.1700	2.1766		1.1020	1.1014	1.1011
H11	4.2615	4.7869	4.9009	4.6203	2.7992	2.5880	2.1817	2.5344	3.0953	1.1020		1.7818	1.7813
H12	4.1858	4.3813	4.7756	4.8838	2.8077	2.8949	2.1820	3.0921	2.5377	1.1014	1.7818		1.7837
H13	4.7713	4.9189	5.6221	5.1431	3.4878	3.7841	2.1903	2.5034	2.5221	1.1011	1.7813	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.843	C1	C5	C7	120.194
H2	C1	H3	108.286	H2	C1	H4	106.556
H2	C1	C5	111.041	H3	C1	H4	107.254
H3	C1	C5	111.938	H4	C1	C5	111.519
C5	C7	H8	109.668	C5	C7	H9	109.209
C5	C7	C10	113.266	H6	C5	C7	118.146
C7	C10	H11	110.638	C7	C10	H12	110.697
C7	C10	H13	111.375	H8	C7	H9	105.235
H8	C7	C10	109.174	H9	C7	C10	109.979
H11	C10	H12	107.928	H11	C10	H13	107.906
H12	C10	H13	108.169

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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