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	hartrees
Energy at 0K	-157.326498
Energy at 298.15K	-157.337468
HF Energy	-157.326498
Nuclear repulsion energy	134.830222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	2924	185.25
2	A₁	3174	2871	15.06
3	A₁	3156	2854	19.89
4	A₁	1650	1492	16.69
5	A₁	1566	1416	3.26
6	A₁	1318	1192	0.03
7	A₁	844	764	0.36
8	A₁	464	420	0.09
9	A₂	3223	2915	0.00
10	A₂	1615	1460	0.00
11	A₂	1038	939	0.00
12	A₂	229	207	0.00
13	E	3231	2922	103.50
13	E	3231	2922	103.50
14	E	3217	2909	6.75
14	E	3217	2909	6.75
15	E	3163	2861	47.41
15	E	3163	2861	47.41
16	E	1640	1483	3.67
16	E	1640	1483	3.67
17	E	1622	1467	0.14
17	E	1622	1467	0.14
18	E	1543	1396	6.52
18	E	1543	1396	6.52
19	E	1484	1342	2.62
19	E	1484	1342	2.62
20	E	1292	1168	2.27
20	E	1292	1168	2.27
21	E	1042	942	0.00
21	E	1042	942	0.00
22	E	1000	905	0.50
22	E	1000	905	0.50
23	E	392	355	0.03
23	E	392	355	0.03
24	E	281	254	0.00
24	E	281	254	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.372
H2	0.000	0.000	1.461
C3	0.000	1.456	-0.096
C4	1.261	-0.728	-0.096
C5	-1.261	-0.728	-0.096
H6	0.000	1.518	-1.181
H7	1.315	-0.759	-1.181
H8	-1.315	-0.759	-1.181
H9	0.876	1.988	0.263
H10	-0.876	1.988	0.263
H11	1.284	-1.753	0.263
H12	2.160	-0.235	0.263
H13	-2.160	-0.235	0.263
H14	-1.284	-1.753	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0889	1.5297	1.5297	1.5297	2.1721	2.1721	2.1721	2.1753	2.1753	2.1753	2.1753	2.1753	2.1753
H2	1.0889		2.1319	2.1319	2.1319	3.0474	3.0474	3.0474	2.4811	2.4811	2.4811	2.4811	2.4811	2.4811
C3	1.5297	2.1319		2.5226	2.5226	1.0872	2.7957	2.7957	1.0858	1.0858	3.4750	2.7667	2.7667	3.4750
C4	1.5297	2.1319	2.5226		2.5226	2.7957	1.0872	2.7957	2.7667	3.4750	1.0858	1.0858	3.4750	2.7667
C5	1.5297	2.1319	2.5226	2.5226		2.7957	2.7957	1.0872	3.4750	2.7667	2.7667	3.4750	1.0858	1.0858
H6	2.1721	3.0474	1.0872	2.7957	2.7957		2.6298	2.6298	1.7531	1.7531	3.7991	3.1343	3.1343	3.7991
H7	2.1721	3.0474	2.7957	1.0872	2.7957	2.6298		2.6298	3.1343	3.7991	1.7531	1.7531	3.7991	3.1343
H8	2.1721	3.0474	2.7957	2.7957	1.0872	2.6298	2.6298		3.7991	3.1343	3.1343	3.7991	1.7531	1.7531
H9	2.1753	2.4811	1.0858	2.7667	3.4750	1.7531	3.1343	3.7991		1.7526	3.7630	2.5670	3.7630	4.3196
H10	2.1753	2.4811	1.0858	3.4750	2.7667	1.7531	3.7991	3.1343	1.7526		4.3196	3.7630	2.5670	3.7630
H11	2.1753	2.4811	3.4750	1.0858	2.7667	3.7991	1.7531	3.1343	3.7630	4.3196		1.7526	3.7630	2.5670
H12	2.1753	2.4811	2.7667	1.0858	3.4750	3.1343	1.7531	3.7991	2.5670	3.7630	1.7526		4.3196	3.7630
H13	2.1753	2.4811	2.7667	3.4750	1.0858	3.1343	3.7991	1.7531	3.7630	2.5670	3.7630	4.3196		1.7526
H14	2.1753	2.4811	3.4750	2.7667	1.0858	3.7991	3.1343	1.7531	4.3196	3.7630	2.5670	3.7630	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	111.073	C1	C3	H9	111.413
C1	C3	H10	111.413	C1	C4	H7	111.073
C1	C4	H11	111.413	C1	C4	H12	111.413
C1	C5	H8	111.073	C1	C5	H13	111.413
C1	C5	H14	111.413	H2	C1	C3	107.810
H2	C1	C4	107.810	H2	C1	C5	107.810
C3	C1	C4	111.080	C3	C1	C5	111.080
C4	C1	C5	111.080	H6	C3	H9	107.566
H6	C3	H10	107.566	H7	C4	H11	107.566
H7	C4	H12	107.566	H8	C5	H13	107.566
H8	C5	H14	107.566	H9	C3	H10	107.614
H11	C4	H12	107.614	H13	C5	H14	107.614

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

using model chemistry: HF/6-311G*

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	-0.237
2	H	0.194
3	C	-0.601
4	C	-0.601
5	C	-0.601
6	H	0.200
7	H	0.200
8	H	0.200
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.207
14	H	0.207

	x	y	z	Total
	0.000	0.000	0.124	0.124
CHELPG
AIM
ESP	0.005	0.111	0.000	0.111

<r²>	99.252
(<r²>)^1/2	9.963

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

using model chemistry: HF/6-311G*

States and conformations

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