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	hartrees
Energy at 0K	-156.434471
Energy at 298.15K	-156.445484
HF Energy	-156.434471
Nuclear repulsion energy	134.568744

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3258	2941	111.33
2	A₁	3200	2888	1.87
3	A₁	3192	2881	9.34
4	A₁	1687	1523	19.44
5	A₁	1590	1435	5.34
6	A₁	1338	1208	1.39
7	A₁	825	745	0.89
8	A₁	468	422	0.45
9	A₂	3243	2928	0.00
10	A₂	1655	1494	0.00
11	A₂	1071	967	0.00
12	A₂	239	216	0.00
13	E	3250	2933	63.49
13	E	3250	2933	63.49
14	E	3240	2925	2.72
14	E	3240	2925	2.72
15	E	3184	2874	32.92
15	E	3184	2874	32.92
16	E	1678	1514	5.43
16	E	1678	1514	5.43
17	E	1662	1500	0.37
17	E	1662	1500	0.37
18	E	1564	1411	8.81
18	E	1564	1411	8.81
19	E	1492	1347	3.28
19	E	1492	1347	3.28
20	E	1302	1175	4.84
20	E	1302	1175	4.84
21	E	1053	950	1.22
21	E	1053	950	1.22
22	E	1008	910	1.13
22	E	1008	910	1.13
23	E	397	358	0.01
23	E	397	358	0.01
24	E	284	257	0.01
24	E	284	257	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.391
H2	0.000	0.000	1.476
C3	0.000	1.460	-0.100
C4	1.264	-0.730	-0.100
C5	-1.264	-0.730	-0.100
H6	0.000	1.489	-1.185
H7	1.290	-0.745	-1.185
H8	-1.290	-0.745	-1.185
H9	0.879	1.988	0.254
H10	-0.879	1.988	0.254
H11	1.282	-1.755	0.254
H12	2.161	-0.233	0.254
H13	-2.161	-0.233	0.254
H14	-1.282	-1.755	0.254

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0857	1.5401	1.5401	1.5401	2.1680	2.1680	2.1680	2.1782	2.1782	2.1782	2.1782	2.1782	2.1782
H2	1.0857		2.1483	2.1483	2.1483	3.0496	3.0496	3.0496	2.4939	2.4939	2.4939	2.4939	2.4939	2.4939
C3	1.5401	2.1483		2.5287	2.5287	1.0857	2.7750	2.7750	1.0850	1.0850	3.4797	2.7681	2.7681	3.4797
C4	1.5401	2.1483	2.5287		2.5287	2.7750	1.0857	2.7750	2.7681	3.4797	1.0850	1.0850	3.4797	2.7681
C5	1.5401	2.1483	2.5287	2.5287		2.7750	2.7750	1.0857	3.4797	2.7681	2.7681	3.4797	1.0850	1.0850
H6	2.1680	3.0496	1.0857	2.7750	2.7750		2.5792	2.5792	1.7587	1.7587	3.7740	3.1158	3.1158	3.7740
H7	2.1680	3.0496	2.7750	1.0857	2.7750	2.5792		2.5792	3.1158	3.7740	1.7587	1.7587	3.7740	3.1158
H8	2.1680	3.0496	2.7750	2.7750	1.0857	2.5792	2.5792		3.7740	3.1158	3.1158	3.7740	1.7587	1.7587
H9	2.1782	2.4939	1.0850	2.7681	3.4797	1.7587	3.1158	3.7740		1.7581	3.7654	2.5648	3.7654	4.3229
H10	2.1782	2.4939	1.0850	3.4797	2.7681	1.7587	3.7740	3.1158	1.7581		4.3229	3.7654	2.5648	3.7654
H11	2.1782	2.4939	3.4797	1.0850	2.7681	3.7740	1.7587	3.1158	3.7654	4.3229		1.7581	3.7654	2.5648
H12	2.1782	2.4939	2.7681	1.0850	3.4797	3.1158	1.7587	3.7740	2.5648	3.7654	1.7581		4.3229	3.7654
H13	2.1782	2.4939	2.7681	3.4797	1.0850	3.1158	3.7740	1.7587	3.7654	2.5648	3.7654	4.3229		1.7581
H14	2.1782	2.4939	3.4797	2.7681	1.0850	3.7740	3.1158	1.7587	4.3229	3.7654	2.5648	3.7654	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.108	C1	C3	H9	110.965
C1	C3	H10	110.965	C1	C4	H7	110.108
C1	C4	H11	110.965	C1	C4	H12	110.965
C1	C5	H8	110.108	C1	C5	H13	110.965
C1	C5	H14	110.965	H2	C1	C3	108.567
H2	C1	C4	108.567	H2	C1	C5	108.567
C3	C1	C4	110.360	C3	C1	C5	110.360
C4	C1	C5	110.360	H6	C3	H9	108.237
H6	C3	H10	108.237	H7	C4	H11	108.237
H7	C4	H12	108.237	H8	C5	H13	108.237
H8	C5	H14	108.237	H9	C3	H10	108.234
H11	C4	H12	108.234	H13	C5	H14	108.234

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

using model chemistry: HF/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	-0.328
2	H	0.215
3	C	-0.550
4	C	-0.550
5	C	-0.550
6	H	0.194
7	H	0.194
8	H	0.194
9	H	0.197
10	H	0.197
11	H	0.197
12	H	0.197
13	H	0.197
14	H	0.197

	x	y	z	Total
	0.000	0.000	0.063	0.063
CHELPG	0.000	0.001	0.029	0.029
AIM
ESP

<r²>	99.277
(<r²>)^1/2	9.964

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

using model chemistry: HF/3-21G*

States and conformations

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