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	hartrees
Energy at 0K	-27.615247
Energy at 298.15K	-27.623829
HF Energy	-27.145192
Nuclear repulsion energy	70.039516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3051	44.37
2	A	3186	3025	44.72
3	A	3180	3019	4.89
4	A	3180	3019	56.69
5	A	3133	2974	34.34
6	A	3114	2957	25.68
7	A	3084	2928	33.11
8	A	3046	2892	41.11
9	A	3037	2883	37.52
10	A	1531	1453	4.21
11	A	1527	1449	7.55
12	A	1518	1441	8.49
13	A	1509	1433	3.76
14	A	1505	1429	5.82
15	A	1463	1389	2.62
16	A	1444	1371	6.10
17	A	1427	1355	0.19
18	A	1328	1261	6.56
19	A	1300	1234	0.01
20	A	1206	1145	0.33
21	A	1159	1100	0.06
22	A	1098	1043	1.30
23	A	1063	1009	0.27
24	A	999	948	1.68
25	A	992	941	5.88
26	A	869	825	0.10
27	A	775	736	1.59
28	A	440	418	27.25
29	A	421	400	12.87
30	A	258	245	1.59
31	A	238	226	0.07
32	A	134	127	0.16
33	A	77	73	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.004	-0.051	-0.057
H2	2.092	-0.853	-0.814
H3	2.716	0.752	-0.314
H4	2.323	-0.485	0.915
C5	0.580	0.468	0.010
H6	0.412	1.490	0.376
C7	-0.574	-0.514	0.089
H8	-0.543	-1.050	1.064
H9	-0.441	-1.291	-0.689
C10	-1.953	0.166	-0.074
H11	-2.109	0.925	0.714
H12	-2.023	0.672	-1.053
H13	-2.771	-0.574	-0.006

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1058	1.1041	1.1113	1.5170	2.2575	2.6229	2.9563	2.8129	3.9629	4.2969	4.2108	4.8032
H2	1.1058		1.7934	1.7823	2.1700	3.1185	2.8349	3.2415	2.5736	4.2367	4.8109	4.3951	4.9373
H3	1.1041	1.7934		1.7874	2.1792	2.5157	3.5482	3.9707	3.7793	4.7120	4.9364	4.7973	5.6531
H4	1.1113	1.7823	1.7874		2.1828	2.8006	3.0124	2.9249	3.2956	4.4370	4.6554	4.9093	5.1769
C5	1.5170	2.1700	2.1792	2.1828		1.0983	1.5171	2.1619	2.1503	2.5524	2.8171	2.8193	3.5087
H6	2.2575	3.1185	2.5157	2.8006	1.0983		2.2513	2.7988	3.0971	2.7471	2.6054	2.9393	3.8118
C7	2.6229	2.8349	3.5482	3.0124	1.5171	2.2513		1.1126	1.1075	1.5466	2.1952	2.1936	2.1996
H8	2.9563	3.2415	3.9707	2.9249	2.1619	2.7988	1.1126		1.7723	2.1820	2.5445	3.1042	2.5164
H9	2.8129	2.5736	3.7793	3.2956	2.1503	3.0971	1.1075	1.7723		2.1883	3.1084	2.5473	2.5316
C10	3.9629	4.2367	4.7120	4.4370	2.5524	2.7471	1.5466	2.1820	2.1883		1.1051	1.1044	1.1047
H11	4.2969	4.8109	4.9364	4.6554	2.8171	2.6054	2.1952	2.5445	3.1084	1.1051		1.7876	1.7893
H12	4.2108	4.3951	4.7973	4.9093	2.8193	2.9393	2.1936	3.1042	2.5473	1.1044	1.7876		1.7910
H13	4.8032	4.9373	5.6531	5.1769	3.5087	3.8118	2.1996	2.5164	2.5316	1.1047	1.7893	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.480	C1	C5	C7	119.650
H2	C1	H3	108.496	H2	C1	H4	107.009
H2	C1	C5	110.687	H3	C1	H4	107.576
H3	C1	C5	111.521	H4	C1	C5	111.372
C5	C7	H8	109.640	C5	C7	H9	109.035
C5	C7	C10	112.835	H6	C5	C7	117.931
C7	C10	H11	110.658	C7	C10	H12	110.569
C7	C10	H13	111.029	H8	C7	H9	105.934
H8	C7	C10	109.193	H9	C7	C10	109.971
H11	C10	H12	108.005	H11	C10	H13	108.142
H12	C10	H13	108.334

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

using model chemistry: MP2/CEP-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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All results from a given calculation for CH3CHCH2CH3 (2-Butyl radical)

using model chemistry: MP2/CEP-31G*

States and conformations

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