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	hartrees
Energy at 0K	-158.402710
Energy at 298.15K	-158.413341
HF Energy	-158.402710
Nuclear repulsion energy	134.375009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3123	2988	99.77
2	A₁	3049	2917	12.35
3	A₁	3027	2896	17.18
4	A₁	1538	1471	17.35
5	A₁	1450	1387	2.91
6	A₁	1221	1168	0.51
7	A₁	812	777	0.76
8	A₁	432	413	0.35
9	A₂	3122	2987	0.00
10	A₂	1506	1441	0.00
11	A₂	960	918	0.00
12	A₂	211	202	0.00
13	E	3126	2991	56.64
13	E	3126	2991	56.64
14	E	3114	2980	5.33
14	E	3114	2980	5.34
15	E	3042	2910	35.88
15	E	3042	2910	35.89
16	E	1533	1467	3.59
16	E	1533	1467	3.59
17	E	1512	1447	0.46
17	E	1512	1447	0.46
18	E	1422	1361	7.97
18	E	1422	1361	7.97
19	E	1371	1312	3.08
19	E	1371	1312	3.08
20	E	1207	1155	2.44
20	E	1207	1155	2.44
21	E	987	944	0.19
21	E	987	944	0.19
22	E	930	889	1.80
22	E	930	889	1.80
23	E	358	343	0.00
23	E	358	343	0.00
24	E	258	247	0.02
24	E	258	247	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.473
C3	0.000	1.457	-0.096
C4	1.262	-0.729	-0.096
C5	-1.262	-0.729	-0.096
H6	0.000	1.515	-1.192
H7	1.312	-0.757	-1.192
H8	-1.312	-0.757	-1.192
H9	0.886	1.993	0.265
H10	-0.886	1.993	0.265
H11	1.283	-1.764	0.265
H12	2.169	-0.229	0.265
H13	-2.169	-0.229	0.265
H14	-1.283	-1.764	0.265

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1007	1.5303	1.5303	1.5303	2.1776	2.1776	2.1776	2.1838	2.1838	2.1838	2.1838	2.1838	2.1838
H2	1.1007		2.1409	2.1409	2.1409	3.0655	3.0655	3.0655	2.4934	2.4934	2.4934	2.4934	2.4934	2.4934
C3	1.5303	2.1409		2.5236	2.5236	1.0980	2.7977	2.7977	1.0966	1.0966	3.4857	2.7709	2.7709	3.4857
C4	1.5303	2.1409	2.5236		2.5236	2.7977	1.0980	2.7977	2.7709	3.4857	1.0966	1.0966	3.4857	2.7709
C5	1.5303	2.1409	2.5236	2.5236		2.7977	2.7977	1.0980	3.4857	2.7709	2.7709	3.4857	1.0966	1.0966
H6	2.1776	3.0655	1.0980	2.7977	2.7977		2.6237	2.6237	1.7711	1.7711	3.8104	3.1415	3.1415	3.8104
H7	2.1776	3.0655	2.7977	1.0980	2.7977	2.6237		2.6237	3.1415	3.8104	1.7711	1.7711	3.8104	3.1415
H8	2.1776	3.0655	2.7977	2.7977	1.0980	2.6237	2.6237		3.8104	3.1415	3.1415	3.8104	1.7711	1.7711
H9	2.1838	2.4934	1.0966	2.7709	3.4857	1.7711	3.1415	3.8104		1.7723	3.7779	2.5658	3.7779	4.3382
H10	2.1838	2.4934	1.0966	3.4857	2.7709	1.7711	3.8104	3.1415	1.7723		4.3382	3.7779	2.5658	3.7779
H11	2.1838	2.4934	3.4857	1.0966	2.7709	3.8104	1.7711	3.1415	3.7779	4.3382		1.7723	3.7779	2.5659
H12	2.1838	2.4934	2.7709	1.0966	3.4857	3.1415	1.7711	3.8104	2.5658	3.7779	1.7723		4.3382	3.7779
H13	2.1838	2.4934	2.7709	3.4857	1.0966	3.1415	3.8104	1.7711	3.7779	2.5658	3.7779	4.3382		1.7723
H14	2.1838	2.4934	3.4857	2.7709	1.0966	3.8104	3.1415	1.7711	4.3382	3.7779	2.5659	3.7779	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.823	C1	C3	H9	111.398
C1	C3	H10	111.398	C1	C4	H7	110.824
C1	C4	H11	111.398	C1	C4	H12	111.398
C1	C5	H8	110.824	C1	C5	H13	111.398
C1	C5	H14	111.398	H2	C1	C3	107.805
H2	C1	C4	107.805	H2	C1	C5	107.805
C3	C1	C4	111.084	C3	C1	C5	111.084
C4	C1	C5	111.084	H6	C3	H9	107.612
H6	C3	H10	107.612	H7	C4	H11	107.612
H7	C4	H12	107.612	H8	C5	H13	107.612
H8	C5	H14	107.612	H9	C3	H10	107.819
H11	C4	H12	107.819	H13	C5	H14	107.819

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

using model chemistry: B3PW91/6-31G*

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	-0.117
2	H	0.154
3	C	-0.498
4	C	-0.498
5	C	-0.498
6	H	0.160
7	H	0.160
8	H	0.160
9	H	0.163
10	H	0.163
11	H	0.163
12	H	0.163
13	H	0.163
14	H	0.163

	x	y	z	Total
	0.000	0.000	0.085	0.085
CHELPG
AIM
ESP	0.004	0.002	-0.059	0.059

<r²>	99.012
(<r²>)^1/2	9.950

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

using model chemistry: B3PW91/6-31G*

States and conformations

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