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	hartrees
Energy at 0K	-157.325156
Energy at 298.15K	-157.335966
HF Energy	-157.199470
Nuclear repulsion energy	133.964451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2985	87.65
2	A₁	3065	2918	14.17
3	A₁	3063	2916	0.15
4	A₁	1599	1522	18.66
5	A₁	1494	1422	4.25
6	A₁	1263	1202	1.32
7	A₁	796	757	0.89
8	A₁	441	420	0.44
9	A₂	3127	2977	0.00
10	A₂	1570	1494	0.00
11	A₂	1008	960	0.00
12	A₂	234	222	0.00
13	E	3132	2982	49.67
13	E	3132	2982	49.69
14	E	3123	2973	3.21
14	E	3123	2973	3.22
15	E	3059	2912	26.72
15	E	3059	2912	26.70
16	E	1592	1516	4.99
16	E	1592	1516	4.99
17	E	1576	1500	0.54
17	E	1576	1500	0.54
18	E	1468	1397	7.53
18	E	1468	1397	7.54
19	E	1407	1339	4.16
19	E	1407	1339	4.16
20	E	1229	1170	4.16
20	E	1229	1170	4.16
21	E	1000	952	0.58
21	E	1000	952	0.58
22	E	957	911	1.92
22	E	957	911	1.92
23	E	372	354	0.01
23	E	372	354	0.01
24	E	270	257	0.02
24	E	270	257	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.388
H2	0.000	0.000	1.486
C3	0.000	1.463	-0.099
C4	1.267	-0.732	-0.099
C5	-1.267	-0.732	-0.099
H6	0.000	1.497	-1.195
H7	1.296	-0.748	-1.195
H8	-1.296	-0.748	-1.195
H9	0.888	1.995	0.259
H10	-0.888	1.995	0.259
H11	1.284	-1.766	0.259
H12	2.172	-0.229	0.259
H13	-2.172	-0.229	0.259
H14	-1.284	-1.766	0.259

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0981	1.5422	1.5422	1.5422	2.1781	2.1781	2.1781	2.1875	2.1875	2.1875	2.1875	2.1875	2.1875
H2	1.0981		2.1571	2.1571	2.1571	3.0701	3.0701	3.0701	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046
C3	1.5422	2.1571		2.5345	2.5345	1.0962	2.7878	2.7878	1.0952	1.0952	3.4940	2.7762	2.7762	3.4940
C4	1.5422	2.1571	2.5345		2.5345	2.7878	1.0962	2.7878	2.7762	3.4940	1.0952	1.0952	3.4940	2.7762
C5	1.5422	2.1571	2.5345	2.5345		2.7878	2.7878	1.0962	3.4940	2.7762	2.7762	3.4940	1.0952	1.0952
H6	2.1781	3.0701	1.0962	2.7878	2.7878		2.5923	2.5923	1.7751	1.7751	3.7961	3.1316	3.1316	3.7961
H7	2.1781	3.0701	2.7878	1.0962	2.7878	2.5923		2.5923	3.1316	3.7961	1.7751	1.7751	3.7961	3.1316
H8	2.1781	3.0701	2.7878	2.7878	1.0962	2.5923	2.5923		3.7961	3.1316	3.1316	3.7961	1.7751	1.7751
H9	2.1875	2.5046	1.0952	2.7762	3.4940	1.7751	3.1316	3.7961		1.7758	3.7823	2.5676	3.7823	4.3434
H10	2.1875	2.5046	1.0952	3.4940	2.7762	1.7751	3.7961	3.1316	1.7758		4.3434	3.7823	2.5676	3.7823
H11	2.1875	2.5046	3.4940	1.0952	2.7762	3.7961	1.7751	3.1316	3.7823	4.3434		1.7758	3.7823	2.5676
H12	2.1875	2.5046	2.7762	1.0952	3.4940	3.1316	1.7751	3.7961	2.5676	3.7823	1.7758		4.3434	3.7823
H13	2.1875	2.5046	2.7762	3.4940	1.0952	3.1316	3.7961	1.7751	3.7823	2.5676	3.7823	4.3434		1.7758
H14	2.1875	2.5046	3.4940	2.7762	1.0952	3.7961	3.1316	1.7751	4.3434	3.7823	2.5676	3.7823	1.7758

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.145	C1	C3	H9	110.940
C1	C3	H10	110.940	C1	C4	H7	110.145
C1	C4	H11	110.940	C1	C4	H12	110.940
C1	C5	H8	110.145	C1	C5	H13	110.940
C1	C5	H14	110.940	H2	C1	C3	108.401
H2	C1	C4	108.401	H2	C1	C5	108.401
C3	C1	C4	110.520	C3	C1	C5	110.520
C4	C1	C5	110.520	H6	C3	H9	108.195
H6	C3	H10	108.195	H7	C4	H11	108.195
H7	C4	H12	108.195	H8	C5	H13	108.195
H8	C5	H14	108.195	H9	C3	H10	108.329
H11	C4	H12	108.329	H13	C5	H14	108.329

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G

States and conformations

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