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	hartrees
Energy at 0K	-157.677049
Energy at 298.15K	-157.685440
Nuclear repulsion energy	120.777074

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3060	3065	33.53
2	A	3020	3025	34.30
3	A	3013	3018	38.30
4	A	3005	3010	23.35
5	A	2949	2954	32.43
6	A	2939	2944	35.76
7	A	2908	2912	28.94
8	A	2837	2841	55.66
9	A	2805	2810	47.28
10	A	1437	1439	2.49
11	A	1428	1431	4.53
12	A	1415	1417	3.55
13	A	1404	1406	4.29
14	A	1396	1398	0.09
15	A	1361	1363	0.45
16	A	1355	1357	0.11
17	A	1343	1345	1.08
18	A	1262	1264	12.88
19	A	1219	1221	0.18
20	A	1141	1143	0.38
21	A	1100	1102	0.50
22	A	1030	1032	0.63
23	A	995	997	0.29
24	A	955	956	2.78
25	A	932	934	2.43
26	A	824	825	0.30
27	A	745	747	1.41
28	A	418	419	0.46
29	A	404	405	15.08
30	A	258	258	0.75
31	A	233	234	0.02
32	A	108	109	0.06
33	A	63	63	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.998	-0.041	-0.079
H2	2.088	-0.843	-0.846
H3	2.697	0.776	-0.349
H4	2.388	-0.490	0.873
C5	0.586	0.443	0.060
H6	0.415	1.485	0.381
C7	-0.576	-0.507	0.104
H8	-0.585	-1.057	1.084
H9	-0.433	-1.309	-0.659
C10	-1.950	0.170	-0.094
H11	-2.130	0.941	0.686
H12	-2.008	0.675	-1.080
H13	-2.777	-0.566	-0.036

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1133	1.1092	1.1218	1.4987	2.2461	2.6218	3.0087	2.8022	3.9531	4.3110	4.1907	4.8039
H2	1.1133		1.7998	1.7800	2.1744	3.1179	2.8478	3.3034	2.5703	4.2300	4.8284	4.3740	4.9398
H3	1.1092	1.7998		1.7862	2.1758	2.4987	3.5447	4.0230	3.7740	4.6932	4.9394	4.7628	5.6452
H4	1.1218	1.7800	1.7862		2.1858	2.8341	3.0620	3.0337	3.3126	4.4928	4.7425	4.9492	5.2450
C5	1.4987	2.1744	2.1758	2.1858		1.1035	1.5018	2.1612	2.1507	2.5551	2.8313	2.8431	3.5127
H6	2.2461	3.1179	2.4987	2.8341	1.1035		2.2420	2.8201	3.0996	2.7469	2.6202	2.9436	3.8169
C7	2.6218	2.8478	3.5447	3.0620	1.5018	2.2420		1.1238	1.1159	1.5444	2.2020	2.2022	2.2065
H8	3.0087	3.3034	4.0230	3.0337	2.1612	2.8201	1.1238		1.7671	2.1809	2.5566	3.1159	2.5104
H9	2.8022	2.5703	3.7740	3.3126	2.1507	3.0996	1.1159	1.7671		2.1930	3.1222	2.5681	2.5371
C10	3.9531	4.2300	4.6932	4.4928	2.5551	2.7469	1.5444	2.1809	2.1930		1.1104	1.1097	1.1089
H11	4.3110	4.8284	4.9394	4.7425	2.8313	2.6202	2.2020	2.5566	3.1222	1.1104		1.7902	1.7910
H12	4.1907	4.3740	4.7628	4.9492	2.8431	2.9436	2.2022	3.1159	2.5681	1.1097	1.7902		1.7949
H13	4.8039	4.9398	5.6452	5.2450	3.5127	3.8169	2.2065	2.5104	2.5371	1.1089	1.7910	1.7949

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.554	C1	C5	C7	121.804
H2	C1	H3	108.153	H2	C1	H4	105.575
H2	C1	C5	111.861	H3	C1	H4	106.378
H3	C1	C5	112.223	H4	C1	C5	112.253
C5	C7	H8	109.961	C5	C7	H9	109.608
C5	C7	C10	114.018	H6	C5	C7	117.945
C7	C10	H11	111.022	C7	C10	H12	111.089
C7	C10	H13	111.471	H8	C7	H9	104.180
H8	C7	C10	108.616	H9	C7	C10	109.995
H11	C10	H12	107.478	H11	C10	H13	107.608
H12	C10	H13	107.997

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

using model chemistry: BLYP/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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Number	Element	Mulliken
1	C	0.049
2	H	0.009
3	H	0.010
4	H	0.015
5	C	-0.108
6	H	-0.029
7	C	0.029
8	H	0.002
9	H	-0.006
10	C	0.015
11	H	0.008
12	H	0.009
13	H	-0.004

	x	y	z	Total
	0.077	-0.171	0.147	0.238
CHELPG
AIM
ESP

	x	y	z
x	8.739	0.011	-0.051
y	0.011	6.861	0.059
z	-0.051	0.059	5.911

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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