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	hartrees
Energy at 0K	-157.676154
Energy at 298.15K	-157.684559
HF Energy	-157.676154
Nuclear repulsion energy	120.919964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3051	38.97
2	A	3034	3010	38.28
3	A	3027	3003	42.54
4	A	3014	2989	28.08
5	A	2968	2944	32.37
6	A	2957	2933	38.96
7	A	2928	2904	26.70
8	A	2857	2834	55.76
9	A	2823	2801	46.22
10	A	1499	1487	2.57
11	A	1490	1478	4.42
12	A	1479	1467	3.19
13	A	1466	1454	4.53
14	A	1462	1450	0.19
15	A	1401	1389	0.91
16	A	1396	1385	0.26
17	A	1384	1373	0.25
18	A	1295	1285	14.20
19	A	1248	1238	0.15
20	A	1160	1150	0.45
21	A	1110	1101	0.35
22	A	1056	1047	0.46
23	A	995	987	0.30
24	A	969	961	2.62
25	A	960	952	3.05
26	A	828	821	0.30
27	A	757	751	1.68
28	A	419	416	9.58
29	A	414	411	7.76
30	A	261	259	0.98
31	A	228	226	0.02
32	A	111	110	0.04
33	A	62	61	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	2.003	-0.046	-0.074
H2	2.093	-0.843	-0.834
H3	2.701	0.764	-0.345
H4	2.370	-0.482	0.881
C5	0.586	0.451	0.042
H6	0.424	1.475	0.401
C7	-0.577	-0.507	0.104
H8	-0.573	-1.041	1.082
H9	-0.438	-1.303	-0.654
C10	-1.955	0.168	-0.091
H11	-2.133	0.936	0.682
H12	-2.016	0.664	-1.074
H13	-2.776	-0.565	-0.029

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1056	1.1030	1.1123	1.5057	2.2426	2.6267	2.9943	2.8069	3.9638	4.3178	4.2017	4.8079
H2	1.1056		1.7869	1.7746	2.1710	3.1118	2.8496	3.2896	2.5791	4.2382	4.8297	4.3832	4.9436
H3	1.1030	1.7869		1.7789	2.1728	2.4991	3.5444	4.0024	3.7718	4.7011	4.9453	4.7741	5.6456
H4	1.1123	1.7746	1.7789		2.1811	2.8011	3.0479	3.0034	3.3047	4.4806	4.7258	4.9369	5.2274
C5	1.5057	2.1710	2.1728	2.1811		1.0970	1.5082	2.1570	2.1475	2.5603	2.8355	2.8392	3.5136
H6	2.2426	3.1118	2.4991	2.8011	1.0970		2.2404	2.7910	3.0943	2.7586	2.6288	2.9640	3.8197
C7	2.6267	2.8496	3.5444	3.0479	1.5082	2.2404		1.1141	1.1079	1.5474	2.2001	2.1979	2.2046
H8	2.9943	3.2896	4.0024	3.0034	2.1570	2.7910	1.1141		1.7611	2.1786	2.5500	3.1041	2.5126
H9	2.8069	2.5791	3.7718	3.3047	2.1475	3.0943	1.1079	1.7611		2.1870	3.1100	2.5564	2.5306
C10	3.9638	4.2382	4.7011	4.4806	2.5603	2.7586	1.5474	2.1786	2.1870		1.1036	1.1026	1.1029
H11	4.3178	4.8297	4.9453	4.7258	2.8355	2.6288	2.2001	2.5500	3.1100	1.1036		1.7802	1.7808
H12	4.2017	4.3832	4.7741	4.9369	2.8392	2.9640	2.1979	3.1041	2.5564	1.1026	1.7802		1.7838
H13	4.8079	4.9436	5.6456	5.2274	3.5136	3.8197	2.2046	2.5126	2.5306	1.1029	1.7808	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.156	C1	C5	C7	121.275
H2	C1	H3	108.014	H2	C1	H4	106.288
H2	C1	C5	111.564	H3	C1	H4	106.835
H3	C1	C5	111.869	H4	C1	C5	111.963
C5	C7	H8	109.775	C5	C7	H9	109.392
C5	C7	C10	113.840	H6	C5	C7	117.765
C7	C10	H11	111.077	C7	C10	H12	110.962
C7	C10	H13	111.474	H8	C7	H9	104.854
H8	C7	C10	108.795	H9	C7	C10	109.799
H11	C10	H12	107.585	H11	C10	H13	107.618
H12	C10	H13	107.952

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

using model chemistry: BLYP/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	-0.436
2	H	0.134
3	H	0.136
4	H	0.135
5	C	-0.061
6	H	0.100
7	C	-0.233
8	H	0.121
9	H	0.119
10	C	-0.404
11	H	0.129
12	H	0.134
13	H	0.125

	x	y	z	Total
	0.073	-0.147	0.148	0.221
CHELPG
AIM
ESP

	x	y	z
x	7.992	0.065	-0.073
y	0.065	6.318	0.092
z	-0.073	0.092	5.458

<r²>	118.428
(<r²>)^1/2	10.882

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

using model chemistry: BLYP/6-31G*

States and conformations

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