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	hartrees
Energy at 0K	-157.324017
Energy at 298.15K	-157.332642
HF Energy	-156.691869
Nuclear repulsion energy	122.353279

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3064	17.31
2	A	3204	3026	18.08
3	A	3198	3021	20.24
4	A	3194	3017	12.67
5	A	3141	2966	16.47
6	A	3111	2938	18.29
7	A	3107	2934	16.48
8	A	3056	2886	22.14
9	A	3035	2867	23.19
10	A	1537	1451	2.97
11	A	1530	1445	5.86
12	A	1521	1436	4.64
13	A	1510	1426	6.14
14	A	1503	1419	0.64
15	A	1442	1362	3.07
16	A	1430	1351	2.33
17	A	1422	1343	0.74
18	A	1327	1253	6.75
19	A	1291	1219	0.04
20	A	1204	1137	0.44
21	A	1161	1096	0.26
22	A	1092	1031	0.84
23	A	1058	999	0.25
24	A	997	942	3.42
25	A	985	930	2.30
26	A	867	819	0.16
27	A	777	734	1.44
28	A	441	416	13.11
29	A	426	402	5.62
30	A	260	246	1.15
31	A	248	234	0.01
32	A	135	128	0.03
33	A	72	68	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.975	-0.045	-0.068
H2	2.062	-0.827	-0.827
H3	2.673	0.753	-0.321
H4	2.319	-0.488	0.876
C5	0.573	0.452	0.033
H6	0.406	1.462	0.392
C7	-0.567	-0.508	0.099
H8	-0.556	-1.039	1.063
H9	-0.429	-1.287	-0.659
C10	-1.925	0.167	-0.085
H11	-2.088	0.923	0.685
H12	-1.982	0.662	-1.055
H13	-2.741	-0.555	-0.024

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0931	1.0906	1.0987	1.4909	2.2236	2.5886	2.9447	2.7698	3.9055	4.2435	4.1387	4.7433
H2	1.0931		1.7687	1.7560	2.1433	3.0768	2.8048	3.2354	2.5386	4.1750	4.7503	4.3150	4.8769
H3	1.0906	1.7687		1.7610	2.1510	2.4802	3.5020	3.9440	3.7287	4.6413	4.8688	4.7132	5.5777
H4	1.0987	1.7560	1.7610		2.1546	2.7741	2.9884	2.9327	3.2481	4.4003	4.6306	4.8528	5.1395
C5	1.4909	2.1433	2.1510	2.1546		1.0840	1.4918	2.1351	2.1239	2.5171	2.7794	2.7851	3.4640
H6	2.2236	3.0768	2.4802	2.7741	1.0840		2.2161	2.7620	3.0591	2.7085	2.5675	2.9038	3.7601
C7	2.5886	2.8048	3.5020	2.9884	1.4918	2.2161		1.1010	1.0958	1.5279	2.1690	2.1690	2.1782
H8	2.9447	3.2354	3.9440	2.9327	2.1351	2.7620	1.1010		1.7449	2.1560	2.5178	3.0688	2.4882
H9	2.7698	2.5386	3.7287	3.2481	2.1239	3.0591	1.0958	1.7449		2.1634	3.0727	2.5234	2.5068
C10	3.9055	4.1750	4.6413	4.4003	2.5171	2.7085	1.5279	2.1560	2.1634		1.0917	1.0909	1.0909
H11	4.2435	4.7503	4.8688	4.6306	2.7794	2.5675	2.1690	2.5178	3.0727	1.0917		1.7631	1.7641
H12	4.1387	4.3150	4.7132	4.8528	2.7851	2.9038	2.1690	3.0688	2.5234	1.0909	1.7631		1.7670
H13	4.7433	4.8769	5.5777	5.1395	3.4640	3.7601	2.1782	2.4882	2.5068	1.0909	1.7641	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.588	C1	C5	C7	120.425
H2	C1	H3	108.177	H2	C1	H4	106.491
H2	C1	C5	111.153	H3	C1	H4	107.101
H3	C1	C5	111.931	H4	C1	C5	111.722
C5	C7	H8	109.952	C5	C7	H9	109.375
C5	C7	C10	112.926	H6	C5	C7	117.838
C7	C10	H11	110.688	C7	C10	H12	110.739
C7	C10	H13	111.474	H8	C7	H9	105.181
H8	C7	C10	109.118	H9	C7	C10	110.001
H11	C10	H12	107.769	H11	C10	H13	107.859
H12	C10	H13	108.174

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

using model chemistry: MP2/6-31G(2df,p)

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

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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