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	hartrees
Energy at 0K	-27.386461
Energy at 298.15K	-27.394994
HF Energy	-27.078320
Nuclear repulsion energy	69.156147

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3060	77.27
2	A	3134	3028	74.07
3	A	3128	3022	50.30
4	A	3126	3021	49.01
5	A	3080	2977	57.48
6	A	3060	2957	35.40
7	A	3028	2926	43.33
8	A	2992	2891	63.15
9	A	2985	2884	48.25
10	A	1532	1481	4.01
11	A	1525	1474	8.83
12	A	1525	1473	6.23
13	A	1513	1462	1.30
14	A	1504	1453	9.13
15	A	1456	1407	8.68
16	A	1449	1400	1.99
17	A	1432	1384	0.54
18	A	1345	1300	5.91
19	A	1291	1247	0.02
20	A	1205	1164	0.34
21	A	1148	1109	0.08
22	A	1104	1067	1.33
23	A	1035	1000	0.29
24	A	1010	976	1.25
25	A	997	964	7.21
26	A	849	820	0.09
27	A	792	766	1.80
28	A	451	436	39.00
29	A	419	405	1.97
30	A	254	246	1.21
31	A	219	211	0.05
32	A	119	115	0.24
33	A	68	66	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	2.039	-0.050	-0.065
H2	2.113	-0.874	-0.809
H3	2.737	0.759	-0.367
H4	2.396	-0.456	0.913
C5	0.591	0.467	0.026
H6	0.422	1.496	0.396
C7	-0.587	-0.525	0.098
H8	-0.572	-1.068	1.078
H9	-0.451	-1.303	-0.689
C10	-1.984	0.174	-0.083
H11	-2.148	0.935	0.711
H12	-2.038	0.684	-1.068
H13	-2.808	-0.570	-0.028

	C1	H2	H3	H4	C5	H6	C7	H8	H9	C10	H11	H12	H13
C1		1.1126	1.1108	1.1180	1.5404	2.2841	2.6736	3.0263	2.8566	4.0288	4.3706	4.2619	4.8752
H2	1.1126		1.8034	1.7944	2.1942	3.1511	2.8698	3.2874	2.6026	4.2906	4.8724	4.4412	4.9924
H3	1.1108	1.8034		1.7978	2.2020	2.5471	3.5944	4.0470	3.8111	4.7659	5.0062	4.8272	5.7130
H4	1.1180	1.7944	1.7978		2.2137	2.8246	3.0937	3.0353	3.3755	4.5359	4.7571	4.9889	5.2905
C5	1.5404	2.1942	2.2020	2.2137		1.1061	1.5420	2.1941	2.1754	2.5934	2.8615	2.8556	3.5542
H6	2.2841	3.1511	2.5471	2.8246	1.1061		2.2787	2.8329	3.1266	2.7864	2.6491	2.9756	3.8575
C7	2.6736	2.8698	3.5944	3.0937	1.5420	2.2787		1.1200	1.1153	1.5722	2.2237	2.2197	2.2253
H8	3.0263	3.2874	4.0470	3.0353	2.1941	2.8329	1.1200		1.7871	2.2094	2.5749	3.1342	2.5442
H9	2.8566	2.6026	3.8111	3.3755	2.1754	3.1266	1.1153	1.7871		2.2133	3.1386	2.5708	2.5559
C10	4.0288	4.2906	4.7659	4.5359	2.5934	2.7864	1.5722	2.2094	2.2133		1.1120	1.1112	1.1116
H11	4.3706	4.8724	5.0062	4.7571	2.8615	2.6491	2.2237	2.5749	3.1386	1.1120		1.8004	1.8018
H12	4.2619	4.4412	4.8272	4.9889	2.8556	2.9756	2.2197	3.1342	2.5708	1.1112	1.8004		1.8020
H13	4.8752	4.9924	5.7130	5.2905	3.5542	3.8575	2.2253	2.5442	2.5559	1.1116	1.8018	1.8020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.401	C1	C5	C7	120.311
H2	C1	H3	108.406	H2	C1	H4	107.117
H2	C1	C5	110.555	H3	C1	H4	107.536
H3	C1	C5	111.279	H4	C1	C5	111.772
C5	C7	H8	110.008	C5	C7	H9	108.841
C5	C7	C10	112.762	H6	C5	C7	117.806
C7	C10	H11	110.712	C7	C10	H12	110.445
C7	C10	H13	110.857	H8	C7	H9	106.160
H8	C7	C10	109.144	H9	C7	C10	109.712
H11	C10	H12	108.161	H11	C10	H13	108.249
H12	C10	H13	108.324

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)