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	hartrees
Energy at 0K	-156.157632
Energy at 298.15K	-156.166342
HF Energy	-155.803968
Nuclear repulsion energy	121.123729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3058	26.03
2	A	3164	3021	26.88
3	A	3156	3013	27.15
4	A	3148	3005	18.28
5	A	3103	2963	23.24
6	A	3085	2946	22.93
7	A	3082	2943	11.76
8	A	3032	2895	23.97
9	A	3018	2881	22.48
10	A	1607	1534	3.25
11	A	1602	1530	6.11
12	A	1597	1525	4.96
13	A	1584	1513	6.95
14	A	1579	1508	1.17
15	A	1495	1427	1.05
16	A	1492	1424	7.39
17	A	1443	1377	1.79
18	A	1388	1325	4.19
19	A	1348	1287	0.00
20	A	1227	1172	0.67
21	A	1148	1096	0.50
22	A	1123	1072	0.44
23	A	1055	1007	4.41
24	A	1045	998	3.22
25	A	995	950	1.12
26	A	851	812	0.31
27	A	811	774	1.88
28	A	451	430	18.00
29	A	436	417	4.02
30	A	273	261	1.48
31	A	245	234	0.02
32	A	138	132	0.03
33	A	75	72	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.000	-0.048	-0.078
H2	2.065	-0.820	-0.855
H3	2.688	0.763	-0.338
H4	2.353	-0.499	0.863
C5	0.580	0.458	0.046
H6	0.419	1.460	0.435
C7	-0.574	-0.517	0.114
H8	-0.578	-1.036	1.088
H9	-0.432	-1.294	-0.651
C10	-1.949	0.172	-0.098
H11	-2.114	0.935	0.671
H12	-1.979	0.658	-1.078
H13	-2.764	-0.558	-0.042

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0971	1.0951	1.1020	1.5121	2.2445	2.6232	2.9970	2.7923	3.9551	4.2952	4.1633	4.7907
H2	1.0971		1.7781	1.7715	2.1561	3.0939	2.8272	3.2876	2.5502	4.2036	4.7822	4.3116	4.9034
H3	1.0951	1.7781		1.7743	2.1645	2.4967	3.5333	3.9924	3.7508	4.6809	4.9098	4.7272	5.6172
H4	1.1020	1.7715	1.7743		2.1740	2.7867	3.0216	2.9888	3.2686	4.4592	4.6953	4.8867	5.1966
C5	1.5121	2.1561	2.1645	2.1740		1.0874	1.5121	2.1580	2.1400	2.5493	2.8063	2.8029	3.4955
H6	2.2445	3.0939	2.4967	2.7867	1.0874		2.2358	2.7662	3.0805	2.7475	2.5972	2.9469	3.7982
C7	2.6232	2.8272	3.5333	3.0216	1.5121	2.2358		1.1036	1.0991	1.5529	2.1887	2.1855	2.1956
H8	2.9970	3.2876	3.9924	2.9888	2.1580	2.7662	1.1036		1.7636	2.1781	2.5325	3.0858	2.5061
H9	2.7923	2.5502	3.7508	3.2686	2.1400	3.0805	1.0991	1.7636		2.1811	3.0892	2.5270	2.5193
C10	3.9551	4.2036	4.6809	4.4592	2.5493	2.7475	1.5529	2.1781	2.1811		1.0954	1.0944	1.0952
H11	4.2952	4.7822	4.9098	4.6953	2.8063	2.5972	2.1887	2.5325	3.0892	1.0954		1.7766	1.7773
H12	4.1633	4.3116	4.7272	4.8867	2.8029	2.9469	2.1855	3.0858	2.5270	1.0944	1.7766		1.7789
H13	4.7907	4.9034	5.6172	5.1966	3.4955	3.7982	2.1956	2.5061	2.5193	1.0952	1.7773	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.489	C1	C5	C7	120.313
H2	C1	H3	108.409	H2	C1	H4	107.321
H2	C1	C5	110.434	H3	C1	H4	107.718
H3	C1	C5	111.231	H4	C1	C5	111.574
C5	C7	H8	110.204	C5	C7	H9	109.058
C5	C7	C10	112.553	H6	C5	C7	117.730
C7	C10	H11	110.277	C7	C10	H12	110.085
C7	C10	H13	110.835	H8	C7	H9	106.389
H8	C7	C10	108.980	H9	C7	C10	109.467
H11	C10	H12	108.447	H11	C10	H13	108.459
H12	C10	H13	108.676

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

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G

States and conformations

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