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	hartrees
Energy at 0K	-156.670678
Energy at 298.15K	-156.679493
HF Energy	-156.670678
Nuclear repulsion energy	122.132795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	2980	45.47
2	A	3266	2935	52.86
3	A	3261	2930	43.36
4	A	3260	2930	52.84
5	A	3219	2893	45.47
6	A	3201	2876	32.00
7	A	3193	2869	28.57
8	A	3150	2831	54.56
9	A	3130	2812	42.58
10	A	1650	1482	2.17
11	A	1643	1476	4.59
12	A	1636	1470	2.46
13	A	1628	1463	2.88
14	A	1627	1462	2.37
15	A	1569	1410	0.36
16	A	1564	1405	1.97
17	A	1543	1387	0.11
18	A	1440	1294	10.19
19	A	1399	1257	0.11
20	A	1282	1152	0.43
21	A	1201	1079	0.16
22	A	1180	1061	1.42
23	A	1102	990	0.18
24	A	1072	963	0.35
25	A	1060	952	2.45
26	A	903	811	0.24
27	A	837	752	0.58
28	A	475	427	13.32
29	A	445	400	3.51
30	A	276	248	0.87
31	A	259	233	0.05
32	A	142	128	0.09
33	A	75	67	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.988	-0.049	-0.066
H2	2.082	-0.826	-0.820
H3	2.680	0.747	-0.319
H4	2.323	-0.482	0.879
C5	0.578	0.455	0.024
H6	0.423	1.453	0.403
C7	-0.574	-0.506	0.099
H8	-0.559	-1.028	1.059
H9	-0.446	-1.280	-0.656
C10	-1.935	0.167	-0.083
H11	-2.104	0.919	0.682
H12	-2.000	0.658	-1.049
H13	-2.742	-0.557	-0.020

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0870	1.0851	1.0918	1.4999	2.2191	2.6076	2.9516	2.7910	3.9289	4.2706	4.1681	4.7570
H2	1.0870		1.7565	1.7506	2.1479	3.0724	2.8281	3.2474	2.5735	4.2025	4.7767	4.3492	4.8965
H3	1.0851	1.7565		1.7529	2.1495	2.4722	3.5120	3.9426	3.7415	4.6572	4.8903	4.7377	5.5842
H4	1.0918	1.7506	1.7529		2.1572	2.7531	3.0004	2.9393	3.2656	4.4134	4.6471	4.8691	5.1445
C5	1.4999	2.1479	2.1495	2.1572		1.0787	1.5024	2.1369	2.1267	2.5319	2.8002	2.8001	3.4708
H6	2.2191	3.0724	2.4722	2.7531	1.0787		2.2192	2.7483	3.0574	2.7296	2.5977	2.9347	3.7726
C7	2.6076	2.8281	3.5120	3.0004	1.5024	2.2192		1.0931	1.0886	1.5292	2.1705	2.1696	2.1715
H8	2.9516	3.2474	3.9426	2.9393	2.1369	2.7483	1.0931		1.7371	2.1508	2.5136	3.0602	2.4798
H9	2.7910	2.5735	3.7415	3.2656	2.1267	3.0574	1.0886	1.7371		2.1537	3.0616	2.5152	2.4894
C10	3.9289	4.2025	4.6572	4.4134	2.5319	2.7296	1.5292	2.1508	2.1537		1.0862	1.0856	1.0854
H11	4.2706	4.7767	4.8903	4.6471	2.8002	2.5977	2.1705	2.5136	3.0616	1.0862		1.7542	1.7540
H12	4.1681	4.3492	4.7377	4.8691	2.8001	2.9347	2.1696	3.0602	2.5152	1.0856	1.7542		1.7562
H13	4.7570	4.8965	5.5842	5.1445	3.4708	3.7726	2.1715	2.4798	2.4894	1.0854	1.7540	1.7562

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	117.845	C1	C5	C7	120.577
H2	C1	H3	107.934	H2	C1	H4	106.926
H2	C1	C5	111.256	H3	C1	H4	107.267
H3	C1	C5	111.502	H4	C1	C5	111.721
C5	C7	H8	109.827	C5	C7	H9	109.294
C5	C7	C10	113.262	H6	C5	C7	117.654
C7	C10	H11	111.036	C7	C10	H12	111.008
C7	C10	H13	111.167	H8	C7	H9	105.531
H8	C7	C10	109.074	H9	C7	C10	109.563
H11	C10	H12	107.750	H11	C10	H13	107.742
H12	C10	H13	107.986

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

using model chemistry: HF/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	-0.502
2	H	0.163
3	H	0.168
4	H	0.161
5	C	-0.146
6	H	0.161
7	C	-0.320
8	H	0.157
9	H	0.159
10	C	-0.481
11	H	0.157
12	H	0.163
13	H	0.161

	x	y	z	Total
	0.049	-0.104	0.196	0.227
CHELPG	0.057	-0.117	0.203	0.241
AIM	0.027	-0.003	0.091	0.095
ESP	0.058	-0.125	0.183	0.229

	x	y	z
x	6.828	0.032	-0.046
y	0.032	5.871	0.115
z	-0.046	0.115	5.206

<r²>	116.837
(<r²>)^1/2	10.809

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

using model chemistry: HF/6-31G*

States and conformations

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