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	hartrees
Energy at 0K	-157.754572
Energy at 298.15K	-157.763123
HF Energy	-157.754572
Nuclear repulsion energy	122.061429

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3047	25.92
2	A	3145	2996	33.08
3	A	3140	2991	23.03
4	A	3138	2989	38.45
5	A	3060	2915	25.12
6	A	3059	2914	39.32
7	A	3029	2885	31.03
8	A	2991	2850	46.11
9	A	2970	2829	40.11
10	A	1520	1448	5.17
11	A	1510	1439	8.83
12	A	1500	1429	8.03
13	A	1485	1414	2.14
14	A	1483	1413	8.06
15	A	1443	1375	1.85
16	A	1430	1362	7.24
17	A	1413	1346	1.42
18	A	1323	1260	4.47
19	A	1278	1218	0.12
20	A	1194	1138	0.27
21	A	1145	1091	0.52
22	A	1076	1025	1.13
23	A	1049	1000	0.30
24	A	1001	953	3.91
25	A	978	932	0.77
26	A	864	824	0.27
27	A	782	745	0.94
28	A	438	418	0.23
29	A	365	348	30.64
30	A	265	252	1.74
31	A	249	238	1.11
32	A	113	108	0.58
33	A	82	78	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.981	-0.046	-0.075
H2	2.060	-0.835	-0.833
H3	2.674	0.757	-0.345
H4	2.347	-0.483	0.870
C5	0.580	0.448	0.050
H6	0.413	1.472	0.380
C7	-0.570	-0.504	0.103
H8	-0.568	-1.035	1.072
H9	-0.429	-1.289	-0.653
C10	-1.933	0.167	-0.091
H11	-2.105	0.930	0.675
H12	-1.991	0.655	-1.068
H13	-2.747	-0.562	-0.027

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0973	1.0941	1.1031	1.4912	2.2294	2.5982	2.9655	2.7730	3.9200	4.2677	4.1541	4.7563
H2	1.0973		1.7744	1.7620	2.1485	3.0831	2.8112	3.2521	2.5361	4.1828	4.7684	4.3224	4.8814
H3	1.0941	1.7744		1.7664	2.1537	2.4798	3.5091	3.9664	3.7295	4.6515	4.8900	4.7217	5.5879
H4	1.1031	1.7620	1.7664		2.1591	2.7937	3.0161	2.9740	3.2670	4.4343	4.6752	4.8856	5.1726
C5	1.4912	2.1485	2.1537	2.1591		1.0892	1.4932	2.1357	2.1281	2.5321	2.7985	2.8110	3.4770
H6	2.2294	3.0831	2.4798	2.7937	1.0892		2.2243	2.7804	3.0664	2.7258	2.5928	2.9229	3.7799
C7	2.5982	2.8112	3.5091	3.0161	1.4932	2.2243		1.1050	1.0998	1.5311	2.1770	2.1760	2.1813
H8	2.9655	3.2521	3.9664	2.9740	2.1357	2.7804	1.1050		1.7494	2.1587	2.5264	3.0764	2.4855
H9	2.7730	2.5361	3.7295	3.2670	2.1281	3.0664	1.0998	1.7494		2.1676	3.0824	2.5287	2.5089
C10	3.9200	4.1828	4.6515	4.4343	2.5321	2.7258	1.5311	2.1587	2.1676		1.0953	1.0943	1.0942
H11	4.2677	4.7684	4.8900	4.6752	2.7985	2.5928	2.1770	2.5264	3.0824	1.0953		1.7690	1.7693
H12	4.1541	4.3224	4.7217	4.8856	2.8110	2.9229	2.1760	3.0764	2.5287	1.0943	1.7690		1.7715
H13	4.7563	4.8814	5.5879	5.1726	3.4770	3.7799	2.1813	2.4855	2.5089	1.0942	1.7693	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.704	C1	C5	C7	121.060
H2	C1	H3	108.137	H2	C1	H4	106.408
H2	C1	C5	111.291	H3	C1	H4	107.015
H3	C1	C5	111.918	H4	C1	C5	111.792
C5	C7	H8	109.662	C5	C7	H9	109.376
C5	C7	C10	113.697	H6	C5	C7	118.092
C7	C10	H11	110.874	C7	C10	H12	110.851
C7	C10	H13	111.291	H8	C7	H9	105.010
H8	C7	C10	108.870	H9	C7	C10	109.864
H11	C10	H12	107.779	H11	C10	H13	107.819
H12	C10	H13	108.084

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

using model chemistry: wB97X-D/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	-0.627
2	H	0.160
3	H	0.163
4	H	0.162
5	C	0.028
6	H	0.149
7	C	-0.255
8	H	0.156
9	H	0.153
10	C	-0.562
11	H	0.156
12	H	0.163
13	H	0.155

	x	y	z	Total
	0.056	-0.200	0.164	0.264
CHELPG
AIM
ESP

	x	y	z
x	8.165	-0.055	0.007
y	-0.055	6.918	-0.056
z	0.007	-0.056	6.281

<r²>	116.655
(<r²>)^1/2	10.801

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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