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	hartrees
Energy at 0K	-157.804523
Energy at 298.15K	-157.813016
Nuclear repulsion energy	121.796946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3038	31.09
2	A	3117	2995	33.40
3	A	3110	2988	38.41
4	A	3102	2981	24.70
5	A	3043	2923	16.68
6	A	3042	2923	46.33
7	A	3011	2893	25.82
8	A	2956	2840	46.08
9	A	2927	2812	39.34
10	A	1520	1460	2.84
11	A	1512	1453	4.94
12	A	1500	1441	3.63
13	A	1489	1430	5.17
14	A	1483	1425	0.27
15	A	1429	1373	1.68
16	A	1425	1369	0.79
17	A	1414	1358	0.54
18	A	1320	1268	10.59
19	A	1275	1225	0.08
20	A	1186	1140	0.41
21	A	1138	1093	0.27
22	A	1077	1035	0.64
23	A	1030	989	0.13
24	A	991	952	3.22
25	A	977	939	2.32
26	A	851	817	0.26
27	A	771	741	1.46
28	A	429	412	0.18
29	A	409	393	17.82
30	A	262	252	1.09
31	A	236	227	0.03
32	A	113	109	0.05
33	A	64	61	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.986	-0.043	-0.074
H2	2.073	-0.832	-0.833
H3	2.675	0.764	-0.346
H4	2.366	-0.480	0.866
C5	0.581	0.442	0.055
H6	0.413	1.470	0.372
C7	-0.573	-0.506	0.101
H8	-0.578	-1.052	1.064
H9	-0.435	-1.289	-0.660
C10	-1.937	0.170	-0.090
H11	-2.111	0.927	0.683
H12	-1.994	0.670	-1.062
H13	-2.754	-0.556	-0.034

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0981	1.0948	1.1048	1.4921	2.2282	2.6072	2.9818	2.7861	3.9291	4.2779	4.1629	4.7683
H2	1.0981		1.7742	1.7601	2.1535	3.0836	2.8250	3.2674	2.5554	4.1992	4.7848	4.3416	4.9002
H3	1.0948	1.7742		1.7647	2.1555	2.4759	3.5160	3.9832	3.7401	4.6566	4.8973	4.7244	5.5956
H4	1.1048	1.7601	1.7647		2.1665	2.8040	3.0373	3.0054	3.2913	4.4554	4.6962	4.9044	5.1989
C5	1.4921	2.1535	2.1555	2.1665		1.0887	1.4949	2.1434	2.1317	2.5371	2.8064	2.8168	3.4827
H6	2.2282	3.0836	2.4759	2.8040	1.0887		2.2250	2.7961	3.0658	2.7248	2.5998	2.9141	3.7814
C7	2.6072	2.8250	3.5160	3.0373	1.4949	2.2250		1.1071	1.1008	1.5338	2.1808	2.1807	2.1854
H8	2.9818	3.2674	3.9832	3.0054	2.1434	2.7961	1.1071		1.7468	2.1611	2.5316	3.0808	2.4871
H9	2.7861	2.5554	3.7401	3.2913	2.1317	3.0658	1.1008	1.7468		2.1699	3.0857	2.5357	2.5110
C10	3.9291	4.1992	4.6566	4.4554	2.5371	2.7248	1.5338	2.1611	2.1699		1.0957	1.0949	1.0945
H11	4.2779	4.7848	4.8973	4.6962	2.8064	2.5998	2.1808	2.5316	3.0857	1.0957		1.7677	1.7685
H12	4.1629	4.3416	4.7244	4.9044	2.8168	2.9141	2.1807	3.0808	2.5357	1.0949	1.7677		1.7714
H13	4.7683	4.9002	5.5956	5.1989	3.4827	3.7814	2.1854	2.4871	2.5110	1.0945	1.7685	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.559	C1	C5	C7	121.586
H2	C1	H3	108.007	H2	C1	H4	106.060
H2	C1	C5	111.581	H3	C1	H4	106.693
H3	C1	C5	111.950	H4	C1	C5	112.213
C5	C7	H8	110.032	C5	C7	H9	109.480
C5	C7	C10	113.784	H6	C5	C7	118.057
C7	C10	H11	110.965	C7	C10	H12	111.005
C7	C10	H13	111.405	H8	C7	H9	104.586
H8	C7	C10	108.755	H9	C7	C10	109.798
H11	C10	H12	107.598	H11	C10	H13	107.690
H12	C10	H13	108.014

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

using model chemistry: B3LYP/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	-0.342
2	H	0.108
3	H	0.109
4	H	0.109
5	C	-0.066
6	H	0.082
7	C	-0.186
8	H	0.099
9	H	0.096
10	C	-0.319
11	H	0.103
12	H	0.108
13	H	0.098

	x	y	z	Total
	0.067	-0.141	0.150	0.216
CHELPG
AIM
ESP

	x	y	z
x	7.690	0.041	-0.051
y	0.041	6.249	0.081
z	-0.051	0.081	5.419

<r²>	116.946
(<r²>)^1/2	10.814

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

using model chemistry: B3LYP/6-31G**

States and conformations

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