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	hartrees
Energy at 0K	-157.742148
Energy at 298.15K	-157.750636
Nuclear repulsion energy	121.818785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3051	26.81
2	A	3128	3018	26.47
3	A	3121	3012	30.37
4	A	3116	3007	17.26
5	A	3052	2945	26.29
6	A	3041	2934	30.36
7	A	3017	2911	26.71
8	A	2962	2858	43.36
9	A	2934	2831	38.58
10	A	1475	1424	3.45
11	A	1466	1415	6.70
12	A	1454	1403	6.32
13	A	1444	1394	5.84
14	A	1437	1386	0.44
15	A	1412	1363	1.02
16	A	1392	1343	2.78
17	A	1375	1327	1.33
18	A	1292	1247	8.04
19	A	1255	1211	0.05
20	A	1177	1136	0.41
21	A	1140	1100	0.31
22	A	1061	1024	0.40
23	A	1045	1008	0.76
24	A	977	943	4.07
25	A	956	922	2.28
26	A	855	825	0.22
27	A	763	736	1.70
28	A	429	414	0.21
29	A	403	389	18.85
30	A	259	250	1.05
31	A	241	232	0.04
32	A	111	107	0.06
33	A	65	63	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	1.982	-0.043	-0.066
H2	2.077	-0.851	-0.814
H3	2.679	0.762	-0.344
H4	2.352	-0.468	0.891
C5	0.580	0.443	0.042
H6	0.406	1.482	0.345
C7	-0.572	-0.503	0.091
H8	-0.561	-1.059	1.056
H9	-0.437	-1.288	-0.679
C10	-1.932	0.167	-0.081
H11	-2.106	0.920	0.706
H12	-2.001	0.683	-1.052
H13	-2.753	-0.565	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1046	1.1011	1.1114	1.4878	2.2308	2.5993	2.9597	2.7881	3.9198	4.2700	4.1662	4.7635
H2	1.1046		1.7848	1.7692	2.1560	3.0945	2.8206	3.2406	2.5551	4.2012	4.7899	4.3630	4.9020
H3	1.1011	1.7848		1.7742	2.1583	2.4815	3.5155	3.9724	3.7449	4.6572	4.9015	4.7337	5.6008
H4	1.1114	1.7692	1.7742		2.1661	2.8081	3.0313	2.9772	3.3037	4.4388	4.6724	4.9036	5.1877
C5	1.4878	2.1560	2.1583	2.1661		1.0961	1.4911	2.1419	2.1328	2.5302	2.8073	2.8130	3.4824
H6	2.2308	3.0945	2.4815	2.8081	1.0961		2.2276	2.8108	3.0711	2.7166	2.5997	2.8959	3.7829
C7	2.5993	2.8206	3.5155	3.0313	1.4911	2.2276		1.1137	1.1077	1.5266	2.1810	2.1806	2.1854
H8	2.9597	3.2406	3.9724	2.9772	2.1419	2.8108	1.1137		1.7544	2.1624	2.5347	3.0903	2.4942
H9	2.7881	2.5551	3.7449	3.3037	2.1328	3.0711	1.1077	1.7544		2.1707	3.0948	2.5429	2.5123
C10	3.9198	4.2012	4.6572	4.4388	2.5302	2.7166	1.5266	2.1624	2.1707		1.1024	1.1018	1.1010
H11	4.2700	4.7899	4.9015	4.6724	2.8073	2.5997	2.1810	2.5347	3.0948	1.1024		1.7775	1.7779
H12	4.1662	4.3630	4.7337	4.9036	2.8130	2.8959	2.1806	3.0903	2.5429	1.1018	1.7775		1.7810
H13	4.7635	4.9020	5.6008	5.1877	3.4824	3.7829	2.1854	2.4942	2.5123	1.1010	1.7779	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.609	C1	C5	C7	121.510
H2	C1	H3	108.033	H2	C1	H4	105.955
H2	C1	C5	111.690	H3	C1	H4	106.630
H3	C1	C5	112.096	H4	C1	C5	112.085
C5	C7	H8	109.778	C5	C7	H9	109.423
C5	C7	C10	113.943	H6	C5	C7	118.056
C7	C10	H11	111.085	C7	C10	H12	111.085
C7	C10	H13	111.517	H8	C7	H9	104.329
H8	C7	C10	108.966	H9	C7	C10	109.961
H11	C10	H12	107.490	H11	C10	H13	107.582
H12	C10	H13	107.898

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

using model chemistry: B3PW91/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	-0.047
2	H	0.044
3	H	0.047
4	H	0.050
5	C	-0.168
6	H	0.020
7	C	-0.067
8	H	0.043
9	H	0.037
10	C	-0.084
11	H	0.043
12	H	0.046
13	H	0.036

	x	y	z	Total
	0.069	-0.172	0.163	0.247
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>	116.731
(<r²>)^1/2	10.804

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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