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	hartrees
Energy at 0K	-158.236668
Energy at 298.15K	-158.247389
HF Energy	-158.056893
Nuclear repulsion energy	134.475575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	2983	100.20
2	A₁	3073	2914	11.20
3	A₁	3053	2895	17.86
4	A₁	1564	1483	14.52
5	A₁	1475	1399	2.49
6	A₁	1244	1180	0.20
7	A₁	816	774	0.56
8	A₁	440	417	0.22
9	A₂	3143	2981	0.00
10	A₂	1533	1454	0.00
11	A₂	978	928	0.00
12	A₂	219	208	0.00
13	E	3147	2985	57.70
13	E	3147	2985	57.73
14	E	3136	2974	4.83
14	E	3136	2974	4.84
15	E	3066	2908	32.06
15	E	3066	2908	32.04
16	E	1558	1477	3.02
16	E	1558	1477	3.02
17	E	1539	1460	0.43
17	E	1539	1460	0.43
18	E	1448	1373	5.68
18	E	1448	1373	5.68
19	E	1396	1324	3.55
19	E	1396	1324	3.55
20	E	1223	1160	1.97
20	E	1223	1160	1.97
21	E	998	947	0.09
21	E	998	947	0.09
22	E	945	897	1.28
22	E	945	897	1.27
23	E	367	348	0.00
23	E	367	348	0.00
24	E	266	253	0.02
24	E	266	253	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.375
H2	0.000	0.000	1.473
C3	0.000	1.457	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.510	-1.191
H7	1.308	-0.755	-1.191
H8	-1.308	-0.755	-1.191
H9	0.885	1.991	0.264
H10	-0.885	1.991	0.264
H11	1.282	-1.762	0.264
H12	2.167	-0.229	0.264
H13	-2.167	-0.229	0.264
H14	-1.282	-1.762	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0981	1.5315	1.5315	1.5315	2.1751	2.1751	2.1751	2.1817	2.1817	2.1817	2.1817	2.1817	2.1817
H2	1.0981		2.1413	2.1413	2.1413	3.0618	3.0618	3.0618	2.4917	2.4917	2.4917	2.4917	2.4917	2.4917
C3	1.5315	2.1413		2.5242	2.5242	1.0958	2.7936	2.7936	1.0947	1.0947	3.4839	2.7692	2.7692	3.4839
C4	1.5315	2.1413	2.5242		2.5243	2.7936	1.0958	2.7936	2.7692	3.4839	1.0947	1.0947	3.4839	2.7692
C5	1.5315	2.1413	2.5242	2.5243		2.7936	2.7936	1.0958	3.4839	2.7692	2.7692	3.4839	1.0947	1.0947
H6	2.1751	3.0618	1.0958	2.7936	2.7936		2.6159	2.6159	1.7696	1.7696	3.8037	3.1363	3.1363	3.8037
H7	2.1751	3.0618	2.7936	1.0958	2.7936	2.6159		2.6159	3.1363	3.8037	1.7696	1.7696	3.8037	3.1363
H8	2.1751	3.0618	2.7936	2.7936	1.0958	2.6159	2.6159		3.8037	3.1363	3.1363	3.8037	1.7696	1.7696
H9	2.1817	2.4917	1.0947	2.7692	3.4839	1.7696	3.1363	3.8037		1.7706	3.7740	2.5632	3.7740	4.3338
H10	2.1817	2.4917	1.0947	3.4839	2.7692	1.7696	3.8037	3.1363	1.7706		4.3338	3.7740	2.5632	3.7740
H11	2.1817	2.4917	3.4839	1.0947	2.7692	3.8037	1.7696	3.1363	3.7740	4.3338		1.7706	3.7740	2.5632
H12	2.1817	2.4917	2.7692	1.0947	3.4839	3.1363	1.7696	3.8037	2.5632	3.7740	1.7706		4.3338	3.7740
H13	2.1817	2.4917	2.7692	3.4839	1.0947	3.1363	3.8037	1.7696	3.7740	2.5632	3.7740	4.3338		1.7706
H14	2.1817	2.4917	3.4839	2.7692	1.0947	3.8037	3.1363	1.7696	4.3338	3.7740	2.5632	3.7740	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.668	C1	C3	H9	111.266
C1	C3	H10	111.266	C1	C4	H7	110.668
C1	C4	H11	111.266	C1	C4	H12	111.266
C1	C5	H8	110.668	C1	C5	H13	111.266
C1	C5	H14	111.266	H2	C1	C3	107.901
H2	C1	C4	107.901	H2	C1	C5	107.901
C3	C1	C4	110.994	C3	C1	C5	110.994
C4	C1	C5	110.994	H6	C3	H9	107.770
H6	C3	H10	107.770	H7	C4	H11	107.770
H7	C4	H12	107.770	H8	C5	H13	107.770
H8	C5	H14	107.770	H9	C3	H10	107.946
H11	C4	H12	107.946	H13	C5	H14	107.946

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)

using model chemistry: B2PLYP=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 CH3CH(CH3)CH3 (Isobutane)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

All results from a given calculation for CH₃CH(CH₃)CH₃ (Isobutane)