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	hartrees
Energy at 0K	-155.801259
Energy at 298.15K	-155.810140
Nuclear repulsion energy	121.887951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	3006	35.56
2	A	3260	2957	39.50
3	A	3254	2951	40.14
4	A	3250	2948	26.56
5	A	3216	2917	32.95
6	A	3202	2904	9.44
7	A	3196	2899	26.12
8	A	3159	2866	40.18
9	A	3152	2859	18.42
10	A	1675	1519	4.26
11	A	1672	1517	7.49
12	A	1665	1510	6.11
13	A	1661	1506	8.32
14	A	1649	1495	1.62
15	A	1576	1429	5.69
16	A	1574	1427	6.77
17	A	1519	1378	1.50
18	A	1456	1321	4.64
19	A	1421	1289	0.05
20	A	1290	1170	0.71
21	A	1202	1091	1.19
22	A	1160	1052	0.26
23	A	1113	1009	5.67
24	A	1090	989	2.67
25	A	1031	935	1.34
26	A	887	804	0.41
27	A	849	770	1.67
28	A	497	451	20.05
29	A	452	410	1.61
30	A	281	254	1.29
31	A	254	231	0.07
32	A	147	133	0.07
33	A	78	71	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.991	-0.052	-0.065
H2	2.079	-0.814	-0.833
H3	2.691	0.743	-0.294
H4	2.297	-0.501	0.879
C5	0.576	0.467	0.012
H6	0.422	1.447	0.430
C7	-0.569	-0.513	0.102
H8	-0.548	-1.018	1.068
H9	-0.441	-1.284	-0.653
C10	-1.941	0.167	-0.084
H11	-2.099	0.920	0.681
H12	-1.995	0.650	-1.053
H13	-2.745	-0.558	-0.017

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0856	1.0839	1.0896	1.5092	2.2257	2.6066	2.9432	2.7886	3.9380	4.2692	4.1660	4.7631
H2	1.0856		1.7576	1.7538	2.1485	3.0748	2.8245	3.2492	2.5695	4.2053	4.7701	4.3348	4.8995
H3	1.0839	1.7576		1.7552	2.1550	2.4839	3.5162	3.9304	3.7476	4.6725	4.8913	4.7479	5.5964
H4	1.0896	1.7538	1.7552		2.1572	2.7419	2.9702	2.8982	3.2337	4.3977	4.6248	4.8460	5.1219
C5	1.5092	2.1485	2.1550	2.1572		1.0762	1.5100	2.1406	2.1312	2.5366	2.7939	2.7888	3.4755
H6	2.2257	3.0748	2.4839	2.7419	1.0762		2.2208	2.7246	3.0617	2.7360	2.5874	2.9450	3.7744
C7	2.6066	2.8245	3.5162	2.9702	1.5100	2.2208		1.0902	1.0865	1.5424	2.1746	2.1724	2.1796
H8	2.9432	3.2492	3.9304	2.8982	2.1406	2.7246	1.0902		1.7449	2.1612	2.5119	3.0615	2.4932
H9	2.7886	2.5695	3.7476	3.2337	2.1312	3.0617	1.0865	1.7449		2.1631	3.0634	2.5131	2.4985
C10	3.9380	4.2053	4.6725	4.3977	2.5366	2.7360	1.5424	2.1612	2.1631		1.0848	1.0840	1.0841
H11	4.2692	4.7701	4.8913	4.6248	2.7939	2.5874	2.1746	2.5119	3.0634	1.0848		1.7573	1.7569
H12	4.1660	4.3348	4.7479	4.8460	2.7888	2.9450	2.1724	3.0615	2.5131	1.0840	1.7573		1.7588
H13	4.7631	4.8995	5.5964	5.1219	3.4755	3.7744	2.1796	2.4932	2.4985	1.0841	1.7569	1.7588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.861	C1	C5	C7	119.390
H2	C1	H3	108.220	H2	C1	H4	107.467
H2	C1	C5	110.728	H3	C1	H4	107.717
H3	C1	C5	111.360	H4	C1	C5	111.191
C5	C7	H8	109.775	C5	C7	H9	109.247
C5	C7	C10	112.406	H6	C5	C7	117.358
C7	C10	H11	110.517	C7	C10	H12	110.400
C7	C10	H13	110.964	H8	C7	H9	106.576
H8	C7	C10	109.152	H9	C7	C10	109.515
H11	C10	H12	108.246	H11	C10	H13	108.193
H12	C10	H13	108.433

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

using model chemistry: ROHF/3-21G

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	-0.632
2	H	0.207
3	H	0.209
4	H	0.205
5	C	-0.163
6	H	0.199
7	C	-0.471
8	H	0.211
9	H	0.212
10	C	-0.579
11	H	0.197
12	H	0.205
13	H	0.199

	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>	117.101
(<r²>)^1/2	10.821

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

using model chemistry: ROHF/3-21G

States and conformations

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