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	hartrees
Energy at 0K	-158.521007
Energy at 298.15K	-158.531677
HF Energy	-158.521007
Nuclear repulsion energy	134.538583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3079	2977	102.36
2	A₁	3020	2919	16.56
3	A₁	2994	2894	11.69
4	A₁	1515	1465	16.90
5	A₁	1431	1384	3.40
6	A₁	1212	1172	0.13
7	A₁	795	769	0.56
8	A₁	431	417	0.20
9	A₂	3079	2976	0.00
10	A₂	1484	1435	0.00
11	A₂	960	928	0.00
12	A₂	214	207	0.00
13	E	3083	2980	58.97
13	E	3083	2980	58.98
14	E	3069	2967	7.41
14	E	3069	2967	7.41
15	E	3013	2912	34.48
15	E	3013	2912	34.48
16	E	1508	1458	3.89
16	E	1508	1458	3.89
17	E	1491	1441	0.39
17	E	1491	1441	0.39
18	E	1403	1356	6.23
18	E	1403	1356	6.23
19	E	1363	1317	3.46
19	E	1363	1317	3.46
20	E	1193	1153	2.76
20	E	1193	1153	2.76
21	E	972	940	0.00
21	E	972	940	0.00
22	E	926	895	0.88
22	E	926	895	0.88
23	E	364	352	0.01
23	E	364	352	0.01
24	E	255	247	0.01
24	E	255	247	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.371
H2	0.000	0.000	1.467
C3	0.000	1.458	-0.095
C4	1.263	-0.729	-0.095
C5	-1.263	-0.729	-0.095
H6	0.000	1.516	-1.187
H7	1.313	-0.758	-1.187
H8	-1.313	-0.758	-1.187
H9	0.882	1.991	0.264
H10	-0.882	1.991	0.264
H11	1.283	-1.759	0.264
H12	2.165	-0.231	0.264
H13	-2.165	-0.231	0.264
H14	-1.283	-1.759	0.264

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0953	1.5309	1.5309	1.5309	2.1740	2.1740	2.1740	2.1801	2.1801	2.1801	2.1801	2.1801	2.1801
H2	1.0953		2.1368	2.1368	2.1368	3.0561	3.0561	3.0561	2.4875	2.4875	2.4875	2.4875	2.4875	2.4875
C3	1.5309	2.1368		2.5253	2.5253	1.0932	2.7973	2.7973	1.0915	1.0915	3.4824	2.7697	2.7697	3.4824
C4	1.5309	2.1368	2.5253		2.5253	2.7973	1.0932	2.7973	2.7697	3.4824	1.0915	1.0915	3.4824	2.7697
C5	1.5309	2.1368	2.5253	2.5253		2.7973	2.7973	1.0932	3.4824	2.7697	2.7697	3.4824	1.0915	1.0915
H6	2.1740	3.0561	1.0932	2.7973	2.7973		2.6253	2.6253	1.7636	1.7636	3.8051	3.1379	3.1379	3.8051
H7	2.1740	3.0561	2.7973	1.0932	2.7973	2.6253		2.6253	3.1379	3.8051	1.7636	1.7636	3.8051	3.1379
H8	2.1740	3.0561	2.7973	2.7973	1.0932	2.6253	2.6253		3.8051	3.1379	3.1379	3.8051	1.7636	1.7636
H9	2.1801	2.4875	1.0915	2.7697	3.4824	1.7636	3.1379	3.8051		1.7643	3.7715	2.5660	3.7715	4.3303
H10	2.1801	2.4875	1.0915	3.4824	2.7697	1.7636	3.8051	3.1379	1.7643		4.3303	3.7715	2.5660	3.7715
H11	2.1801	2.4875	3.4824	1.0915	2.7697	3.8051	1.7636	3.1379	3.7715	4.3303		1.7643	3.7715	2.5660
H12	2.1801	2.4875	2.7697	1.0915	3.4824	3.1379	1.7636	3.8051	2.5660	3.7715	1.7643		4.3303	3.7715
H13	2.1801	2.4875	2.7697	3.4824	1.0915	3.1379	3.8051	1.7636	3.7715	2.5660	3.7715	4.3303		1.7643
H14	2.1801	2.4875	3.4824	2.7697	1.0915	3.8051	3.1379	1.7636	4.3303	3.7715	2.5660	3.7715	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.782	C1	C3	H9	111.372
C1	C3	H10	111.372	C1	C4	H7	110.782
C1	C4	H11	111.372	C1	C4	H12	111.372
C1	C5	H8	110.782	C1	C5	H13	111.372
C1	C5	H14	111.372	H2	C1	C3	107.754
H2	C1	C4	107.754	H2	C1	C5	107.754
C3	C1	C4	111.132	C3	C1	C5	111.132
C4	C1	C5	111.132	H6	C3	H9	107.651
H6	C3	H10	107.651	H7	C4	H11	107.651
H7	C4	H12	107.651	H8	C5	H13	107.651
H8	C5	H14	107.651	H9	C3	H10	107.840
H11	C4	H12	107.839	H13	C5	H14	107.839

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.014
2	H	0.083
3	C	-0.290
4	C	-0.290
5	C	-0.290
6	H	0.085
7	H	0.085
8	H	0.085
9	H	0.091
10	H	0.091
11	H	0.091
12	H	0.091
13	H	0.091
14	H	0.091

	x	y	z
x	7.918	-0.000	0.000
y	-0.000	7.918	0.000
z	0.000	0.000	6.949

<r²>	99.467
(<r²>)^1/2	9.973

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

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

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