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	hartrees
Energy at 0K	-157.234790
Energy at 298.15K	-157.243452
HF Energy	-156.670092
Nuclear repulsion energy	122.051234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3224	3025	26.70
2	A	3184	2987	29.00
3	A	3178	2982	31.58
4	A	3174	2979	20.90
5	A	3123	2931	26.16
6	A	3102	2910	24.13
7	A	3089	2898	22.43
8	A	3047	2859	31.04
9	A	3022	2836	31.97
10	A	1566	1470	4.01
11	A	1559	1463	6.52
12	A	1554	1459	4.62
13	A	1545	1450	0.87
14	A	1540	1445	6.77
15	A	1487	1395	1.56
16	A	1475	1384	5.16
17	A	1463	1372	0.22
18	A	1364	1280	5.57
19	A	1320	1238	0.05
20	A	1226	1151	0.43
21	A	1178	1105	0.04
22	A	1122	1053	1.01
23	A	1074	1008	0.23
24	A	1022	959	2.08
25	A	1013	951	3.24
26	A	879	825	0.17
27	A	799	750	1.23
28	A	445	418	6.33
29	A	432	405	14.34
30	A	268	251	1.21
31	A	247	232	0.05
32	A	136	128	0.05
33	A	73	69	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-1.981	-0.048	-0.069
C2	-0.576	0.453	0.033
C3	0.570	-0.507	0.102
C4	1.930	0.167	-0.087
H5	-2.675	0.756	-0.333
H6	-2.063	-0.834	-0.830
H7	-2.326	-0.484	0.881
H8	-0.415	1.465	0.402
H9	0.433	-1.287	-0.658
H10	0.558	-1.033	1.072
H11	2.099	0.926	0.683
H12	2.744	-0.562	-0.026
H13	1.985	0.660	-1.063

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.4951	2.5977	3.9167	1.0942	1.0962	1.1013	2.2277	2.7767	2.9530	4.2616	4.7526	4.1491
C2	1.4951		1.4966	2.5250	2.1516	2.1474	2.1592	1.0886	2.1274	2.1389	2.7933	3.4720	2.7930
C3	2.5977	1.4966		1.5290	3.5090	2.8126	2.9998	2.2238	1.0986	1.1033	2.1743	2.1779	2.1722
C4	3.9167	2.5250	1.5290		4.6485	4.1829	4.4134	2.7239	2.1637	2.1598	1.0951	1.0945	1.0942
H5	1.0942	2.1516	3.5090	4.6485		1.7742	1.7697	2.4796	3.7337	3.9529	4.8835	5.5848	4.7174
H6	1.0962	2.1474	2.8126	4.1829	1.7742		1.7658	3.0847	2.5431	3.2447	4.7655	4.8811	4.3211
H7	1.1013	2.1592	2.9998	4.4134	1.7697	1.7658		2.7715	3.2605	2.9429	4.6489	5.1513	4.8657
H8	2.2277	1.0886	2.2238	2.7239	2.4796	3.0847	2.7715		3.0686	2.7630	2.5861	3.7772	2.9242
H9	2.7767	2.1274	1.0986	2.1637	3.7337	2.5431	3.2605	3.0686		1.7530	3.0782	2.5027	2.5226
H10	2.9530	2.1389	1.1033	2.1598	3.9529	3.2447	2.9429	2.7630	1.7530		2.5225	2.4906	3.0752
H11	4.2616	2.7933	2.1743	1.0951	4.8835	4.7655	4.6489	2.5861	3.0782	2.5225		1.7706	1.7701
H12	4.7526	3.4720	2.1779	1.0945	5.5848	4.8811	5.1513	3.7772	2.5027	2.4906	1.7706		1.7729
H13	4.1491	2.7930	2.1722	1.0942	4.7174	4.3211	4.8657	2.9242	2.5226	3.0752	1.7701	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	35.946	C1	C5	C7	36.422
H2	C1	H3	29.755	H2	C1	H4	16.997
H2	C1	C5	111.459	H3	C1	H4	13.929
H3	C1	C5	140.200	H4	C1	C5	126.272
C5	C7	H8	61.607	C5	C7	H9	90.884
C5	C7	C10	111.594	H6	C5	C7	59.772
C7	C10	H11	116.346	C7	C10	H12	142.778
C7	C10	H13	107.881	H8	C7	H9	60.514
H8	C7	C10	57.737	H9	C7	C10	32.315
H11	C10	H12	41.361	H11	C10	H13	35.141
H12	C10	H13	35.204

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

using model chemistry: MP3=FULL/6-31G*

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: MP3=FULL/6-31G*

States and conformations

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