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	hartrees
Energy at 0K	-157.507407
Energy at 298.15K	-157.518150
HF Energy	-157.507407
Nuclear repulsion energy	134.240092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	2953	43.72
2	A₁	3046	2885	24.50
3	A₁	3030	2870	0.15
4	A₁	1577	1494	23.85
5	A₁	1482	1404	6.80
6	A₁	1249	1183	1.76
7	A₁	812	770	1.14
8	A₁	444	420	0.43
9	A₂	3130	2965	0.00
10	A₂	1546	1465	0.00
11	A₂	1001	948	0.00
12	A₂	209	198	0.00
13	E	3134	2969	32.62
13	E	3134	2969	32.64
14	E	3108	2944	11.67
14	E	3108	2944	11.88
15	E	3037	2877	14.04
15	E	3037	2877	13.99
16	E	1572	1489	6.47
16	E	1571	1488	6.45
17	E	1552	1470	0.90
17	E	1552	1470	0.93
18	E	1454	1378	12.26
18	E	1454	1378	12.22
19	E	1389	1315	3.62
19	E	1388	1315	3.49
20	E	1224	1159	4.12
20	E	1223	1159	4.15
21	E	999	946	0.04
21	E	998	945	0.05
22	E	961	910	3.30
22	E	960	909	3.45
23	E	375	355	0.02
23	E	375	355	0.02
24	E	261	247	0.01
24	E	261	247	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.398
H2	0.000	0.000	1.495
C3	0.000	1.457	-0.100
C4	1.262	-0.729	-0.100
C5	-1.262	-0.729	-0.100
H6	0.000	1.471	-1.197
H7	1.274	-0.735	-1.197
H8	-1.274	-0.735	-1.197
H9	0.889	1.992	0.251
H10	-0.889	1.992	0.251
H11	1.280	-1.766	0.251
H12	2.170	-0.226	0.251
H13	-2.170	-0.226	0.251
H14	-1.280	-1.766	0.251

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0973	1.5403	1.5403	1.5403	2.1695	2.1695	2.1695	2.1864	2.1864	2.1864	2.1864	2.1864	2.1864
H2	1.0973		2.1609	2.1609	2.1609	3.0676	3.0676	3.0676	2.5114	2.5114	2.5114	2.5114	2.5114	2.5114
C3	1.5403	2.1609		2.5245	2.5245	1.0967	2.7630	2.7630	1.0953	1.0953	3.4863	2.7684	2.7684	3.4863
C4	1.5403	2.1609	2.5245		2.5245	2.7630	1.0967	2.7630	2.7684	3.4863	1.0953	1.0953	3.4863	2.7684
C5	1.5403	2.1609	2.5245	2.5245		2.7630	2.7630	1.0967	3.4863	2.7684	2.7684	3.4863	1.0953	1.0953
H6	2.1695	3.0676	1.0967	2.7630	2.7630		2.5477	2.5477	1.7771	1.7771	3.7700	3.1115	3.1115	3.7700
H7	2.1695	3.0676	2.7630	1.0967	2.7630	2.5477		2.5477	3.1115	3.7700	1.7771	1.7771	3.7700	3.1115
H8	2.1695	3.0676	2.7630	2.7630	1.0967	2.5477	2.5477		3.7700	3.1115	3.1115	3.7700	1.7771	1.7771
H9	2.1864	2.5114	1.0953	2.7684	3.4863	1.7771	3.1115	3.7700		1.7788	3.7783	2.5606	3.7783	4.3394
H10	2.1864	2.5114	1.0953	3.4863	2.7684	1.7771	3.7700	3.1115	1.7788		4.3394	3.7783	2.5606	3.7783
H11	2.1864	2.5114	3.4863	1.0953	2.7684	3.7700	1.7771	3.1115	3.7783	4.3394		1.7788	3.7783	2.5606
H12	2.1864	2.5114	2.7684	1.0953	3.4863	3.1115	1.7771	3.7700	2.5606	3.7783	1.7788		4.3394	3.7783
H13	2.1864	2.5114	2.7684	3.4863	1.0953	3.1115	3.7700	1.7771	3.7783	2.5606	3.7783	4.3394		1.7788
H14	2.1864	2.5114	3.4863	2.7684	1.0953	3.7700	3.1115	1.7771	4.3394	3.7783	2.5606	3.7783	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.570	C1	C3	H9	110.976
C1	C3	H10	110.976	C1	C4	H7	109.570
C1	C4	H11	110.976	C1	C4	H12	110.976
C1	C5	H8	109.570	C1	C5	H13	110.976
C1	C5	H14	110.976	H2	C1	C3	108.870
H2	C1	C4	108.870	H2	C1	C5	108.870
C3	C1	C4	110.065	C3	C1	C5	110.065
C4	C1	C5	110.065	H6	C3	H9	108.330
H6	C3	H10	108.330	H7	C4	H11	108.330
H7	C4	H12	108.330	H8	C5	H13	108.330
H8	C5	H14	108.330	H9	C3	H10	108.578
H11	C4	H12	108.578	H13	C5	H14	108.578

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.307
2	H	0.202
3	C	-0.533
4	C	-0.533
5	C	-0.533
6	H	0.187
7	H	0.187
8	H	0.187
9	H	0.191
10	H	0.191
11	H	0.191
12	H	0.191
13	H	0.191
14	H	0.191

	x	y	z
x	6.255	0.000	0.000
y	0.000	6.245	0.001
z	0.000	0.001	5.637

<r²>	99.076
(<r²>)^1/2	9.954

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

using model chemistry: M06-2X/3-21G*

States and conformations

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