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	hartrees
Energy at 0K	-158.373100
Energy at 298.15K	-158.383659
HF Energy	-158.373100
Nuclear repulsion energy	133.824090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2997	123.82
2	A₁	2976	2925	16.92
3	A₁	2955	2904	21.32
4	A₁	1491	1465	19.82
5	A₁	1404	1380	3.44
6	A₁	1185	1165	0.07
7	A₁	784	770	0.58
8	A₁	433	425	0.16
9	A₂	3049	2997	0.00
10	A₂	1457	1432	0.00
11	A₂	936	920	0.00
12	A₂	200	196	0.00
13	E	3054	3001	71.52
13	E	3054	3001	71.51
14	E	3040	2988	7.16
14	E	3040	2988	7.15
15	E	2968	2917	53.80
15	E	2968	2917	53.79
16	E	1484	1458	4.84
16	E	1484	1458	4.84
17	E	1464	1439	0.37
17	E	1464	1439	0.38
18	E	1373	1350	6.67
18	E	1373	1350	6.66
19	E	1328	1305	4.23
19	E	1328	1305	4.22
20	E	1168	1148	2.49
20	E	1168	1148	2.50
21	E	954	937	0.00
21	E	954	937	0.00
22	E	907	891	0.85
22	E	907	891	0.85
23	E	359	353	0.04
23	E	359	353	0.04
24	E	253	248	0.02
24	E	253	248	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.376
H2	0.000	0.000	1.481
C3	0.000	1.464	-0.096
C4	1.268	-0.732	-0.096
C5	-1.268	-0.732	-0.096
H6	0.000	1.516	-1.196
H7	1.312	-0.758	-1.196
H8	-1.312	-0.758	-1.196
H9	0.890	2.001	0.264
H10	-0.890	2.001	0.264
H11	1.288	-1.771	0.264
H12	2.177	-0.230	0.264
H13	-2.177	-0.230	0.264
H14	-1.288	-1.771	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1042	1.5383	1.5383	1.5383	2.1842	2.1842	2.1842	2.1924	2.1924	2.1924	2.1924	2.1924	2.1924
H2	1.1042		2.1517	2.1517	2.1517	3.0763	3.0763	3.0763	2.5048	2.5048	2.5048	2.5048	2.5048	2.5048
C3	1.5383	2.1517		2.5354	2.5354	1.1014	2.8051	2.8051	1.0997	1.0997	3.5001	2.7820	2.7820	3.5001
C4	1.5383	2.1517	2.5354		2.5354	2.8051	1.1014	2.8051	2.7820	3.5001	1.0997	1.0997	3.5001	2.7820
C5	1.5383	2.1517	2.5354	2.5354		2.8051	2.8051	1.1014	3.5001	2.7820	2.7820	3.5001	1.0997	1.0997
H6	2.1842	3.0763	1.1014	2.8051	2.8051		2.6250	2.6250	1.7775	1.7775	3.8198	3.1497	3.1497	3.8198
H7	2.1842	3.0763	2.8051	1.1014	2.8051	2.6250		2.6250	3.1497	3.8198	1.7775	1.7775	3.8198	3.1497
H8	2.1842	3.0763	2.8051	2.8051	1.1014	2.6250	2.6250		3.8198	3.1497	3.1497	3.8198	1.7775	1.7775
H9	2.1924	2.5048	1.0997	2.7820	3.5001	1.7775	3.1497	3.8198		1.7792	3.7923	2.5756	3.7923	4.3548
H10	2.1924	2.5048	1.0997	3.5001	2.7820	1.7775	3.8198	3.1497	1.7792		4.3548	3.7923	2.5756	3.7923
H11	2.1924	2.5048	3.5001	1.0997	2.7820	3.8198	1.7775	3.1497	3.7923	4.3548		1.7792	3.7923	2.5756
H12	2.1924	2.5048	2.7820	1.0997	3.5001	3.1497	1.7775	3.8198	2.5756	3.7923	1.7792		4.3548	3.7923
H13	2.1924	2.5048	2.7820	3.5001	1.0997	3.1497	3.8198	1.7775	3.7923	2.5756	3.7923	4.3548		1.7792
H14	2.1924	2.5048	3.5001	2.7820	1.0997	3.8198	3.1497	1.7775	4.3548	3.7923	2.5756	3.7923	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.556	C1	C3	H9	111.436
C1	C3	H10	111.436	C1	C4	H7	110.556
C1	C4	H11	111.436	C1	C4	H12	111.436
C1	C5	H8	110.556	C1	C5	H13	111.436
C1	C5	H14	111.436	H2	C1	C3	107.786
H2	C1	C4	107.786	H2	C1	C5	107.786
C3	C1	C4	111.103	C3	C1	C5	111.103
C4	C1	C5	111.103	H6	C3	H9	107.670
H6	C3	H10	107.670	H7	C4	H11	107.670
H7	C4	H12	107.670	H8	C5	H13	107.670
H8	C5	H14	107.670	H9	C3	H10	107.903
H11	C4	H12	107.903	H13	C5	H14	107.903

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

using model chemistry: B97D3/6-31+G**

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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Number	Element	Mulliken
1	C	0.263
2	H	0.135
3	C	-0.573
4	C	-0.573
5	C	-0.573
6	H	0.147
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.147
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147

	x	y	z
x	7.933	0.000	0.000
y	0.000	7.934	-0.000
z	0.000	-0.000	6.964

<r²>	100.254
(<r²>)^1/2	10.013

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

using model chemistry: B97D3/6-31+G**

States and conformations

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