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	hartrees
Energy at 0K	-156.860121
Energy at 298.15K	-156.870912
HF Energy	-156.432470
Nuclear repulsion energy	133.158650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3085	2990	87.72
2	A₁	3020	2927	7.62
3	A₁	3016	2923	5.78
4	A₁	1589	1540	15.68
5	A₁	1487	1441	3.94
6	A₁	1259	1220	0.74
7	A₁	778	754	0.70
8	A₁	437	423	0.29
9	A₂	3077	2982	0.00
10	A₂	1563	1515	0.00
11	A₂	1003	972	0.00
12	A₂	235	228	0.00
13	E	3082	2987	48.61
13	E	3082	2987	48.61
14	E	3073	2979	4.28
14	E	3073	2979	4.28
15	E	3011	2918	25.37
15	E	3011	2918	25.37
16	E	1582	1533	4.21
16	E	1582	1533	4.21
17	E	1568	1520	0.46
17	E	1568	1520	0.46
18	E	1463	1417	6.17
18	E	1463	1417	6.17
19	E	1403	1360	2.99
19	E	1403	1360	2.99
20	E	1221	1183	3.15
20	E	1221	1183	3.15
21	E	992	961	0.61
21	E	992	961	0.61
22	E	946	917	1.36
22	E	946	917	1.36
23	E	373	362	0.00
23	E	373	362	0.00
24	E	269	261	0.02
24	E	269	261	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.393
H2	0.000	0.000	1.496
C3	0.000	1.474	-0.100
C4	1.276	-0.737	-0.100
C5	-1.276	-0.737	-0.100
H6	0.000	1.497	-1.201
H7	1.296	-0.748	-1.201
H8	-1.296	-0.748	-1.201
H9	0.894	2.006	0.260
H10	-0.894	2.006	0.260
H11	1.290	-1.777	0.260
H12	2.184	-0.229	0.260
H13	-2.184	-0.229	0.260
H14	-1.290	-1.777	0.260

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1023	1.5543	1.5543	1.5543	2.1870	2.1870	2.1870	2.1998	2.1998	2.1998	2.1998	2.1998	2.1998
H2	1.1023		2.1724	2.1724	2.1724	3.0845	3.0845	3.0845	2.5197	2.5197	2.5197	2.5197	2.5197	2.5197
C3	1.5543	2.1724		2.5527	2.5527	1.1013	2.7983	2.7983	1.1004	1.1004	3.5157	2.7924	2.7924	3.5157
C4	1.5543	2.1724	2.5527		2.5527	2.7983	1.1013	2.7983	2.7924	3.5157	1.1004	1.1004	3.5157	2.7924
C5	1.5543	2.1724	2.5527	2.5527		2.7983	2.7983	1.1013	3.5157	2.7924	2.7924	3.5157	1.1004	1.1004
H6	2.1870	3.0845	1.1013	2.7983	2.7983		2.5923	2.5923	1.7866	1.7866	3.8097	3.1434	3.1434	3.8097
H7	2.1870	3.0845	2.7983	1.1013	2.7983	2.5923		2.5923	3.1434	3.8097	1.7866	1.7866	3.8097	3.1434
H8	2.1870	3.0845	2.7983	2.7983	1.1013	2.5923	2.5923		3.8097	3.1434	3.1434	3.8097	1.7866	1.7866
H9	2.1998	2.5197	1.1004	2.7924	3.5157	1.7866	3.1434	3.8097		1.7871	3.8031	2.5803	3.8031	4.3675
H10	2.1998	2.5197	1.1004	3.5157	2.7924	1.7866	3.8097	3.1434	1.7871		4.3675	3.8031	2.5803	3.8031
H11	2.1998	2.5197	3.5157	1.1004	2.7924	3.8097	1.7866	3.1434	3.8031	4.3675		1.7871	3.8031	2.5803
H12	2.1998	2.5197	2.7924	1.1004	3.5157	3.1434	1.7866	3.8097	2.5803	3.8031	1.7871		4.3675	3.8031
H13	2.1998	2.5197	2.7924	3.5157	1.1004	3.1434	3.8097	1.7866	3.8031	2.5803	3.8031	4.3675		1.7871
H14	2.1998	2.5197	3.5157	2.7924	1.1004	3.8097	3.1434	1.7866	4.3675	3.8031	2.5803	3.8031	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.708	C1	C3	H9	110.757
C1	C3	H10	110.757	C1	C4	H7	109.708
C1	C4	H11	110.757	C1	C4	H12	110.757
C1	C5	H8	109.708	C1	C5	H13	110.757
C1	C5	H14	110.757	H2	C1	C3	108.518
H2	C1	C4	108.518	H2	C1	C5	108.518
C3	C1	C4	110.407	C3	C1	C5	110.407
C4	C1	C5	110.407	H6	C3	H9	108.481
H6	C3	H10	108.481	H7	C4	H11	108.481
H7	C4	H12	108.481	H8	C5	H13	108.481
H8	C5	H14	108.481	H9	C3	H10	108.592
H11	C4	H12	108.592	H13	C5	H14	108.592

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

using model chemistry: QCISD/3-21G

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: QCISD/3-21G

States and conformations

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