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	hartrees
Energy at 0K	-157.763340
Energy at 298.15K	-157.771849
Nuclear repulsion energy	122.223745

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3042	27.60
2	A	3156	3003	28.86
3	A	3149	2996	33.36
4	A	3142	2990	20.51
5	A	3080	2931	28.03
6	A	3070	2921	29.14
7	A	3048	2900	25.29
8	A	2997	2852	40.88
9	A	2972	2828	35.02
10	A	1522	1448	3.62
11	A	1514	1440	6.54
12	A	1502	1430	5.20
13	A	1491	1419	6.62
14	A	1485	1413	0.61
15	A	1440	1371	1.33
16	A	1427	1358	4.44
17	A	1414	1345	0.64
18	A	1320	1256	7.19
19	A	1280	1218	0.05
20	A	1195	1137	0.42
21	A	1153	1097	0.24
22	A	1079	1027	0.62
23	A	1052	1001	0.24
24	A	993	945	4.61
25	A	978	931	2.40
26	A	862	821	0.25
27	A	772	735	1.79
28	A	431	411	0.25
29	A	403	383	19.95
30	A	260	248	1.30
31	A	240	228	0.04
32	A	114	109	0.06
33	A	65	62	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.978	-0.043	-0.068
H2	2.069	-0.833	-0.823
H3	2.668	0.761	-0.337
H4	2.347	-0.477	0.875
C5	0.578	0.442	0.048
H6	0.405	1.472	0.352
C7	-0.571	-0.505	0.094
H8	-0.567	-1.057	1.051
H9	-0.436	-1.280	-0.674
C10	-1.928	0.169	-0.083
H11	-2.098	0.917	0.697
H12	-1.989	0.678	-1.049
H13	-2.744	-0.556	-0.032

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0962	1.0929	1.1022	1.4870	2.2239	2.5959	2.9597	2.7798	3.9123	4.2574	4.1496	4.7507
H2	1.0962		1.7707	1.7576	2.1464	3.0754	2.8134	3.2419	2.5488	4.1862	4.7680	4.3352	4.8854
H3	1.0929	1.7707		1.7623	2.1495	2.4702	3.5045	3.9622	3.7307	4.6415	4.8800	4.7119	5.5790
H4	1.1022	1.7576	1.7623		2.1592	2.8007	3.0209	2.9765	3.2851	4.4289	4.6625	4.8823	5.1725
C5	1.4870	2.1464	2.1495	2.1592		1.0871	1.4899	2.1367	2.1251	2.5241	2.7941	2.8007	3.4698
H6	2.2239	3.0754	2.4702	2.8007	1.0871		2.2200	2.7979	3.0551	2.7077	2.5873	2.8849	3.7655
C7	2.5959	2.8134	3.5045	3.0209	1.4899	2.2200		1.1045	1.0992	1.5259	2.1723	2.1719	2.1779
H8	2.9597	3.2419	3.9622	2.9765	2.1367	2.7979	1.1045		1.7441	2.1546	2.5232	3.0726	2.4831
H9	2.7798	2.5488	3.7307	3.2851	2.1251	3.0551	1.0992	1.7441		2.1620	3.0770	2.5271	2.5029
C10	3.9123	4.1862	4.6415	4.4289	2.5241	2.7077	1.5259	2.1546	2.1620		1.0940	1.0932	1.0928
H11	4.2574	4.7680	4.8800	4.6625	2.7941	2.5873	2.1723	2.5232	3.0770	1.0940		1.7650	1.7656
H12	4.1496	4.3352	4.7119	4.8823	2.8007	2.8849	2.1719	3.0726	2.5271	1.0932	1.7650		1.7685
H13	4.7507	4.8854	5.5790	5.1725	3.4698	3.7655	2.1779	2.4831	2.5029	1.0928	1.7656	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.710	C1	C5	C7	121.390
H2	C1	H3	107.968	H2	C1	H4	106.157
H2	C1	C5	111.489	H3	C1	H4	106.796
H3	C1	C5	111.946	H4	C1	C5	112.160
C5	C7	H8	110.004	C5	C7	H9	109.407
C5	C7	C10	113.637	H6	C5	C7	118.121
C7	C10	H11	110.949	C7	C10	H12	110.965
C7	C10	H13	111.465	H8	C7	H9	104.644
H8	C7	C10	108.935	H9	C7	C10	109.827
H11	C10	H12	107.609	H11	C10	H13	107.690
H12	C10	H13	107.999

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

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.424
2	H	0.135
3	H	0.138
4	H	0.137
5	C	-0.096
6	H	0.115
7	C	-0.259
8	H	0.131
9	H	0.129
10	C	-0.400
11	H	0.131
12	H	0.136
13	H	0.128

	x	y	z	Total
	0.066	-0.144	0.156	0.223
CHELPG
AIM
ESP

	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>	115.983
(<r²>)^1/2	10.770

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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