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	hartrees
Energy at 0K	-158.231041
Energy at 298.15K	-158.241758
HF Energy	-158.056886
Nuclear repulsion energy	134.443140

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	2984	100.07
2	A₁	3072	2916	11.70
3	A₁	3052	2897	17.82
4	A₁	1564	1484	14.46
5	A₁	1475	1400	2.46
6	A₁	1244	1181	0.19
7	A₁	816	775	0.55
8	A₁	440	417	0.22
9	A₂	3143	2983	0.00
10	A₂	1533	1455	0.00
11	A₂	978	928	0.00
12	A₂	218	207	0.00
13	E	3147	2987	57.74
13	E	3147	2987	57.77
14	E	3135	2976	5.15
14	E	3135	2976	5.16
15	E	3066	2910	31.92
15	E	3066	2910	31.90
16	E	1558	1479	3.00
16	E	1558	1479	3.00
17	E	1539	1461	0.43
17	E	1539	1461	0.43
18	E	1448	1374	5.62
18	E	1448	1374	5.62
19	E	1396	1325	3.58
19	E	1396	1325	3.58
20	E	1223	1161	1.97
20	E	1223	1161	1.97
21	E	998	947	0.09
21	E	998	947	0.09
22	E	945	897	1.27
22	E	945	897	1.27
23	E	367	348	0.00
23	E	367	348	0.00
24	E	266	252	0.02
24	E	266	252	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.374
H2	0.000	0.000	1.473
C3	0.000	1.458	-0.096
C4	1.263	-0.729	-0.096
C5	-1.263	-0.729	-0.096
H6	0.000	1.511	-1.190
H7	1.308	-0.755	-1.190
H8	-1.308	-0.755	-1.190
H9	0.885	1.993	0.263
H10	-0.885	1.993	0.263
H11	1.284	-1.763	0.263
H12	2.168	-0.230	0.263
H13	-2.168	-0.230	0.263
H14	-1.284	-1.763	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0985	1.5321	1.5321	1.5321	2.1750	2.1750	2.1750	2.1835	2.1835	2.1835	2.1835	2.1835	2.1835
H2	1.0985		2.1416	2.1416	2.1416	3.0618	3.0618	3.0618	2.4936	2.4936	2.4936	2.4936	2.4936	2.4936
C3	1.5321	2.1416		2.5257	2.5257	1.0959	2.7946	2.7946	1.0945	1.0945	3.4859	2.7716	2.7716	3.4859
C4	1.5321	2.1416	2.5257		2.5257	2.7946	1.0959	2.7946	2.7716	3.4859	1.0945	1.0945	3.4859	2.7716
C5	1.5321	2.1416	2.5257	2.5257		2.7946	2.7946	1.0959	3.4859	2.7716	2.7716	3.4859	1.0945	1.0945
H6	2.1750	3.0618	1.0959	2.7946	2.7946		2.6166	2.6166	1.7688	1.7688	3.8049	3.1379	3.1379	3.8049
H7	2.1750	3.0618	2.7946	1.0959	2.7946	2.6166		2.6166	3.1379	3.8049	1.7688	1.7688	3.8049	3.1379
H8	2.1750	3.0618	2.7946	2.7946	1.0959	2.6166	2.6166		3.8049	3.1379	3.1379	3.8049	1.7688	1.7688
H9	2.1835	2.4936	1.0945	2.7716	3.4859	1.7688	3.1379	3.8049		1.7697	3.7770	2.5672	3.7770	4.3369
H10	2.1835	2.4936	1.0945	3.4859	2.7716	1.7688	3.8049	3.1379	1.7697		4.3369	3.7770	2.5672	3.7770
H11	2.1835	2.4936	3.4859	1.0945	2.7716	3.8049	1.7688	3.1379	3.7770	4.3369		1.7697	3.7770	2.5672
H12	2.1835	2.4936	2.7716	1.0945	3.4859	3.1379	1.7688	3.8049	2.5672	3.7770	1.7697		4.3369	3.7770
H13	2.1835	2.4936	2.7716	3.4859	1.0945	3.1379	3.8049	1.7688	3.7770	2.5672	3.7770	4.3369		1.7697
H14	2.1835	2.4936	3.4859	2.7716	1.0945	3.8049	3.1379	1.7688	4.3369	3.7770	2.5672	3.7770	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.615	C1	C3	H9	111.374
C1	C3	H10	111.374	C1	C4	H7	110.615
C1	C4	H11	111.374	C1	C4	H12	111.374
C1	C5	H8	110.615	C1	C5	H13	111.374
C1	C5	H14	111.374	H2	C1	C3	107.868
H2	C1	C4	107.868	H2	C1	C5	107.868
C3	C1	C4	111.026	C3	C1	C5	111.026
C4	C1	C5	111.026	H6	C3	H9	107.712
H6	C3	H10	107.712	H7	C4	H11	107.712
H7	C4	H12	107.712	H8	C5	H13	107.712
H8	C5	H14	107.712	H9	C3	H10	107.890
H11	C4	H12	107.890	H13	C5	H14	107.890

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

using model chemistry: B2PLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.087
2	H	0.133
3	C	-0.450
4	C	-0.450
5	C	-0.450
6	H	0.143
7	H	0.143
8	H	0.143
9	H	0.146
10	H	0.146
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.146

<r²>	99.181
(<r²>)^1/2	9.959

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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