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	hartrees
Energy at 0K	-157.288241
Energy at 298.15K	-157.296782
HF Energy	-156.697382
Nuclear repulsion energy	121.696003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3022	31.25
2	A	3112	2980	35.50
3	A	3107	2975	12.07
4	A	3107	2975	52.46
5	A	3050	2920	32.30
6	A	3035	2906	28.33
7	A	3024	2895	25.45
8	A	2974	2847	42.00
9	A	2954	2828	38.26
10	A	1534	1469	5.12
11	A	1528	1463	8.29
12	A	1522	1457	6.57
13	A	1511	1447	1.18
14	A	1507	1443	8.11
15	A	1458	1396	2.62
16	A	1447	1386	6.95
17	A	1435	1374	0.37
18	A	1337	1280	3.87
19	A	1298	1242	0.08
20	A	1203	1151	0.31
21	A	1154	1104	0.04
22	A	1099	1052	1.10
23	A	1055	1010	0.35
24	A	1002	960	2.41
25	A	993	951	2.13
26	A	863	826	0.22
27	A	779	746	0.93
28	A	435	416	0.33
29	A	392	375	23.47
30	A	260	249	1.66
31	A	241	230	0.23
32	A	124	119	0.16
33	A	63	60	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.988	-0.047	-0.062
H2	2.089	-0.807	-0.848
H3	2.693	0.764	-0.280
H4	2.317	-0.523	0.879
C5	0.579	0.453	0.031
H6	0.407	1.482	0.350
C7	-0.572	-0.508	0.090
H8	-0.553	-1.058	1.050
H9	-0.440	-1.279	-0.685
C10	-1.938	0.167	-0.077
H11	-2.106	0.912	0.711
H12	-2.003	0.680	-1.044
H13	-2.752	-0.565	-0.025

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.0990	1.0957	1.1045	1.4984	2.2373	2.6058	2.9524	2.7938	3.9319	4.2753	4.1740	4.7692
H2	1.0990		1.7765	1.7657	2.1550	3.0831	2.8377	3.2632	2.5782	4.2144	4.7944	4.3585	4.9172
H3	1.0957	1.7765		1.7716	2.1595	2.4773	3.5231	3.9524	3.7623	4.6735	4.9024	4.7584	5.6110
H4	1.1045	1.7657	1.7716		2.1661	2.8186	2.9948	2.9243	3.2590	4.4150	4.6526	4.8791	5.1497
C5	1.4984	2.1550	2.1595	2.1661		1.0907	1.5001	2.1449	2.1337	2.5351	2.8071	2.8058	3.4838
H6	2.2373	3.0831	2.4773	2.8186	1.0907		2.2326	2.8039	3.0682	2.7223	2.6024	2.8972	3.7835
C7	2.6058	2.8377	3.5231	2.9948	1.5001	2.2326		1.1069	1.1016	1.5324	2.1801	2.1779	2.1843
H8	2.9524	3.2632	3.9524	2.9243	2.1449	2.8039	1.1069		1.7530	2.1652	2.5307	3.0834	2.4975
H9	2.7938	2.5782	3.7623	3.2590	2.1337	3.0682	1.1016	1.7530		2.1690	3.0861	2.5320	2.5085
C10	3.9319	4.2144	4.6735	4.4150	2.5351	2.7223	1.5324	2.1652	2.1690		1.0972	1.0965	1.0964
H11	4.2753	4.7944	4.9024	4.6526	2.8071	2.6024	2.1801	2.5307	3.0861	1.0972		1.7730	1.7721
H12	4.1740	4.3585	4.7584	4.8791	2.8058	2.8972	2.1779	3.0834	2.5320	1.0965	1.7730		1.7748
H13	4.7692	4.9172	5.6110	5.1497	3.4838	3.7835	2.1843	2.4975	2.5085	1.0964	1.7721	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.724	C1	C5	C7	120.700
H2	C1	H3	108.081	H2	C1	H4	106.515
H2	C1	C5	111.204	H3	C1	H4	107.258
H3	C1	C5	111.768	H4	C1	C5	111.757
C5	C7	H8	109.808	C5	C7	H9	109.234
C5	C7	C10	113.431	H6	C5	C7	118.172
C7	C10	H11	110.919	C7	C10	H12	110.794
C7	C10	H13	111.303	H8	C7	H9	105.071
H8	C7	C10	109.181	H9	C7	C10	109.781
H11	C10	H12	107.849	H11	C10	H13	107.773
H12	C10	H13	108.061

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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