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	hartrees
Energy at 0K	-156.731843
Energy at 298.15K	-156.740679
HF Energy	-156.731843
Nuclear repulsion energy	122.395244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2968	40.97
2	A	3217	2916	52.17
3	A	3216	2915	30.18
4	A	3212	2912	62.44
5	A	3174	2877	40.83
6	A	3157	2861	33.00
7	A	3147	2853	25.44
8	A	3104	2813	55.45
9	A	3083	2794	41.72
10	A	1619	1468	3.64
11	A	1613	1462	6.11
12	A	1604	1454	4.31
13	A	1598	1448	4.44
14	A	1596	1447	2.12
15	A	1541	1397	0.30
16	A	1535	1392	3.06
17	A	1520	1378	0.11
18	A	1423	1290	7.79
19	A	1383	1253	0.20
20	A	1269	1150	0.27
21	A	1187	1076	0.07
22	A	1168	1058	1.73
23	A	1089	987	0.17
24	A	1060	961	0.52
25	A	1049	951	2.20
26	A	894	810	0.24
27	A	830	753	0.55
28	A	473	429	14.98
29	A	446	404	4.07
30	A	274	249	0.91
31	A	258	234	0.08
32	A	148	134	0.07
33	A	78	71	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.984	-0.048	-0.067
H2	2.077	-0.820	-0.823
H3	2.674	0.748	-0.316
H4	2.325	-0.485	0.872
C5	0.579	0.450	0.031
H6	0.421	1.452	0.390
C7	-0.573	-0.503	0.098
H8	-0.563	-1.029	1.055
H9	-0.444	-1.277	-0.654
C10	-1.932	0.167	-0.084
H11	-2.099	0.919	0.678
H12	-1.999	0.654	-1.049
H13	-2.737	-0.555	-0.017

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0851	1.0827	1.0906	1.4942	2.2140	2.6028	2.9510	2.7842	3.9220	4.2617	4.1620	4.7487
H2	1.0851		1.7534	1.7456	2.1421	3.0625	2.8238	3.2467	2.5677	4.1945	4.7667	4.3405	4.8887
H3	1.0827	1.7534		1.7482	2.1449	2.4641	3.5048	3.9392	3.7336	4.6485	4.8786	4.7312	5.5741
H4	1.0906	1.7456	1.7482		2.1522	2.7590	2.9998	2.9441	3.2594	4.4114	4.6457	4.8668	5.1402
C5	1.4942	2.1421	2.1449	2.1522		1.0760	1.4966	2.1306	2.1209	2.5292	2.7945	2.8022	3.4651
H6	2.2140	3.0625	2.4641	2.7590	1.0760		2.2126	2.7503	3.0473	2.7224	2.5914	2.9261	3.7635
C7	2.6028	2.8238	3.5048	2.9998	1.4966	2.2126		1.0922	1.0871	1.5258	2.1653	2.1652	2.1677
H8	2.9510	3.2467	3.9392	2.9441	2.1306	2.7503	1.0922		1.7317	2.1453	2.5097	3.0536	2.4706
H9	2.7842	2.5677	3.7336	3.2594	2.1209	3.0473	1.0871	1.7317		2.1504	3.0561	2.5107	2.4875
C10	3.9220	4.1945	4.6485	4.4114	2.5292	2.7224	1.5258	2.1453	2.1504		1.0841	1.0834	1.0830
H11	4.2617	4.7667	4.8786	4.6457	2.7945	2.5914	2.1653	2.5097	3.0561	1.0841		1.7504	1.7502
H12	4.1620	4.3405	4.7312	4.8668	2.8022	2.9261	2.1652	3.0536	2.5107	1.0834	1.7504		1.7524
H13	4.7487	4.8887	5.5741	5.1402	3.4651	3.7635	2.1677	2.4706	2.4875	1.0830	1.7502	1.7524

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.044	C1	C5	C7	120.977
H2	C1	H3	107.964	H2	C1	H4	106.701
H2	C1	C5	111.314	H3	C1	H4	107.110
H3	C1	C5	111.693	H4	C1	C5	111.798
C5	C7	H8	109.785	C5	C7	H9	109.319
C5	C7	C10	113.603	H6	C5	C7	117.715
C7	C10	H11	110.993	C7	C10	H12	111.025
C7	C10	H13	111.249	H8	C7	H9	105.241
H8	C7	C10	108.929	H9	C7	C10	109.627
H11	C10	H12	107.718	H11	C10	H13	107.727
H12	C10	H13	107.973

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

using model chemistry: HF/Def2TZVPP

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	-0.178
2	H	0.052
3	H	0.067
4	H	0.053
5	C	-0.076
6	H	0.054
7	C	-0.021
8	H	0.028
9	H	0.031
10	C	-0.165
11	H	0.045
12	H	0.053
13	H	0.059

	x	y	z	Total
	0.046	-0.151	0.221	0.271
CHELPG
AIM
ESP

	x	y	z
x	8.061	-0.045	-0.001
y	-0.045	6.718	0.006
z	-0.001	0.006	6.158

<r²>	116.520
(<r²>)^1/2	10.794

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

using model chemistry: HF/Def2TZVPP

States and conformations

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