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	hartrees
Energy at 0K	-157.644435
Energy at 298.15K	-157.652854
Nuclear repulsion energy	120.660441

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3086	3062	41.60
2	A	3040	3017	42.37
3	A	3033	3010	47.04
4	A	3021	2998	30.83
5	A	2965	2942	34.72
6	A	2951	2929	44.58
7	A	2919	2897	31.01
8	A	2857	2836	61.62
9	A	2823	2801	48.65
10	A	1512	1501	4.02
11	A	1505	1494	5.67
12	A	1495	1484	4.37
13	A	1481	1469	5.67
14	A	1480	1469	1.40
15	A	1419	1409	1.35
16	A	1417	1406	2.61
17	A	1382	1371	0.22
18	A	1317	1307	9.45
19	A	1258	1248	0.14
20	A	1174	1165	0.55
21	A	1119	1111	0.53
22	A	1072	1064	0.38
23	A	1005	997	2.23
24	A	986	979	1.76
25	A	982	974	4.00
26	A	833	826	0.32
27	A	775	769	2.07
28	A	426	423	0.93
29	A	400	397	20.62
30	A	263	261	1.24
31	A	225	223	0.05
32	A	101	101	0.10
33	A	58	57	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.005	-0.041	0.081
H2	-2.089	-0.814	0.871
H3	-2.695	0.782	0.335
H4	-2.399	-0.512	-0.849
C5	-0.588	0.441	-0.074
H6	-0.414	1.482	-0.374
C7	0.578	-0.513	-0.106
H8	0.600	-1.069	-1.076
H9	0.437	-1.301	0.663
C10	1.955	0.174	0.097
H11	2.132	0.939	-0.680
H12	2.003	0.676	1.079
H13	2.780	-0.557	0.044

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1081	1.1037	1.1157	1.5040	2.2482	2.6325	3.0304	2.8084	3.9657	4.3185	4.1919	4.8122
H2	1.1081		1.7893	1.7737	2.1723	3.1020	2.8562	3.3298	2.5803	4.2342	4.8260	4.3597	4.9446
H3	1.1037	1.7893		1.7792	2.1731	2.4887	3.5480	4.0346	3.7758	4.6961	4.9351	4.7584	5.6438
H4	1.1157	1.7737	1.7792		2.1888	2.8540	3.0691	3.0595	3.3096	4.5090	4.7611	4.9514	5.2559
C5	1.5040	2.1723	2.1731	2.1888		1.0970	1.5076	2.1674	2.1520	2.5634	2.8310	2.8464	3.5149
H6	2.2482	3.1020	2.4887	2.8540	1.0970		2.2445	2.8339	3.0900	2.7474	2.6216	2.9338	3.8127
C7	2.6325	2.8562	3.5480	3.0691	1.5076	2.2445		1.1182	1.1109	1.5523	2.2025	2.2021	2.2069
H8	3.0304	3.3298	4.0346	3.0595	2.1674	2.8339	1.1182		1.7628	2.1813	2.5560	3.1077	2.5034
H9	2.8084	2.5803	3.7758	3.3096	2.1520	3.0900	1.1109	1.7628		2.1919	3.1142	2.5567	2.5351
C10	3.9657	4.2342	4.6961	4.5090	2.5634	2.7474	1.5523	2.1813	2.1919		1.1047	1.1037	1.1034
H11	4.3185	4.8260	4.9351	4.7611	2.8310	2.6216	2.2025	2.5560	3.1142	1.1047		1.7836	1.7843
H12	4.1919	4.3597	4.7584	4.9514	2.8464	2.9338	2.2021	3.1077	2.5567	1.1037	1.7836		1.7871
H13	4.8122	4.9446	5.6438	5.2559	3.5149	3.8127	2.2069	2.5034	2.5351	1.1034	1.7843	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.785	C1	C5	C7	121.876
H2	C1	H3	107.997	H2	C1	H4	105.804
H2	C1	C5	111.636	H3	C1	H4	106.578
H3	C1	C5	111.969	H4	C1	C5	112.492
C5	C7	H8	110.384	C5	C7	H9	109.615
C5	C7	C10	113.793	H6	C5	C7	118.171
C7	C10	H11	110.854	C7	C10	H12	110.884
C7	C10	H13	111.281	H8	C7	H9	104.530
H8	C7	C10	108.437	H9	C7	C10	109.668
H11	C10	H12	107.732	H11	C10	H13	107.813
H12	C10	H13	108.134

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	-0.414
2	H	0.125
3	H	0.125
4	H	0.126
5	C	-0.034
6	H	0.090
7	C	-0.237
8	H	0.116
9	H	0.113
10	C	-0.366
11	H	0.119
12	H	0.123
13	H	0.113

	x	y	z	Total
	-0.073	-0.149	-0.138	0.216
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>	118.984
(<r²>)^1/2	10.908

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)