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	hartrees
Energy at 0K	-28.326403
Energy at 298.15K	-28.337112
HF Energy	-27.787457
Nuclear repulsion energy	79.031507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	2999	110.25
2	A₁	3063	2918	18.21
3	A₁	3051	2907	10.21
4	A₁	1554	1481	20.39
5	A₁	1463	1394	5.22
6	A₁	1235	1177	0.01
7	A₁	818	779	0.53
8	A₁	433	412	0.05
9	A₂	3146	2998	0.00
10	A₂	1516	1445	0.00
11	A₂	962	917	0.00
12	A₂	201	192	0.00
13	E	3150	3001	61.59
13	E	3150	3001	61.59
14	E	3138	2990	6.87
14	E	3138	2990	6.87
15	E	3046	2902	38.47
15	E	3046	2902	38.47
16	E	1543	1470	5.08
16	E	1543	1470	5.08
17	E	1525	1453	0.48
17	E	1525	1453	0.48
18	E	1438	1370	10.59
18	E	1438	1370	10.59
19	E	1381	1315	1.81
19	E	1381	1315	1.81
20	E	1215	1158	1.68
20	E	1215	1158	1.68
21	E	1002	954	0.06
21	E	1002	954	0.06
22	E	930	886	0.82
22	E	930	886	0.82
23	E	369	352	0.06
23	E	369	352	0.06
24	E	270	257	0.01
24	E	270	257	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.383
H2	0.000	0.000	1.483
C3	0.000	1.461	-0.098
C4	1.265	-0.730	-0.098
C5	-1.265	-0.730	-0.098
H6	0.000	1.502	-1.195
H7	1.301	-0.751	-1.195
H8	-1.301	-0.751	-1.195
H9	0.887	1.996	0.260
H10	-0.887	1.996	0.260
H11	1.285	-1.767	0.260
H12	2.172	-0.230	0.260
H13	-2.172	-0.230	0.260
H14	-1.285	-1.767	0.260

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0999	1.5377	1.5377	1.5377	2.1783	2.1783	2.1783	2.1879	2.1879	2.1879	2.1879	2.1879	2.1879
H2	1.0999		2.1522	2.1522	2.1522	3.0702	3.0702	3.0702	2.5032	2.5032	2.5032	2.5032	2.5032	2.5032
C3	1.5377	2.1522		2.5300	2.5300	1.0980	2.7905	2.7905	1.0965	1.0965	3.4921	2.7757	2.7757	3.4921
C4	1.5377	2.1522	2.5300		2.5300	2.7905	1.0980	2.7905	2.7757	3.4921	1.0965	1.0965	3.4921	2.7757
C5	1.5377	2.1522	2.5300	2.5300		2.7905	2.7905	1.0980	3.4921	2.7757	2.7757	3.4921	1.0965	1.0965
H6	2.1783	3.0702	1.0980	2.7905	2.7905		2.6013	2.6013	1.7748	1.7748	3.8015	3.1361	3.1361	3.8015
H7	2.1783	3.0702	2.7905	1.0980	2.7905	2.6013		2.6013	3.1361	3.8015	1.7748	1.7748	3.8015	3.1361
H8	2.1783	3.0702	2.7905	2.7905	1.0980	2.6013	2.6013		3.8015	3.1361	3.1361	3.8015	1.7748	1.7748
H9	2.1879	2.5032	1.0965	2.7757	3.4921	1.7748	3.1361	3.8015		1.7747	3.7836	2.5699	3.7836	4.3447
H10	2.1879	2.5032	1.0965	3.4921	2.7757	1.7748	3.8015	3.1361	1.7747		4.3447	3.7836	2.5699	3.7836
H11	2.1879	2.5032	3.4921	1.0965	2.7757	3.8015	1.7748	3.1361	3.7836	4.3447		1.7747	3.7836	2.5699
H12	2.1879	2.5032	2.7757	1.0965	3.4921	3.1361	1.7748	3.8015	2.5699	3.7836	1.7747		4.3447	3.7836
H13	2.1879	2.5032	2.7757	3.4921	1.0965	3.1361	3.8015	1.7748	3.7836	2.5699	3.7836	4.3447		1.7747
H14	2.1879	2.5032	3.4921	2.7757	1.0965	3.8015	3.1361	1.7748	4.3447	3.7836	2.5699	3.7836	1.7747

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.360	C1	C3	H9	111.204
C1	C3	H10	111.204	C1	C4	H7	110.360
C1	C4	H11	111.204	C1	C4	H12	111.204
C1	C5	H8	110.360	C1	C5	H13	111.204
C1	C5	H14	111.204	H2	C1	C3	108.212
H2	C1	C4	108.212	H2	C1	C5	108.212
C3	C1	C4	110.701	C3	C1	C5	110.701
C4	C1	C5	110.701	H6	C3	H9	107.946
H6	C3	H10	107.946	H7	C4	H11	107.946
H7	C4	H12	107.946	H8	C5	H13	107.946
H8	C5	H14	107.946	H9	C3	H10	108.049
H11	C4	H12	108.049	H13	C5	H14	108.049

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

using model chemistry: MP2/CEP-121G*

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: MP2/CEP-121G*

States and conformations

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