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	hartrees
Energy at 0K	-157.551608
Energy at 298.15K	-157.562315
HF Energy	-157.551608
Nuclear repulsion energy	134.116185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2997	82.84
2	A₁	3048	2924	14.45
3	A₁	3045	2922	0.17
4	A₁	1571	1508	24.29
5	A₁	1467	1407	5.86
6	A₁	1241	1190	2.51
7	A₁	803	770	1.29
8	A₁	435	417	0.69
9	A₂	3115	2989	0.00
10	A₂	1538	1476	0.00
11	A₂	988	948	0.00
12	A₂	218	210	0.00
13	E	3121	2994	47.07
13	E	3121	2994	47.07
14	E	3111	2985	3.58
14	E	3111	2985	3.58
15	E	3040	2917	28.33
15	E	3040	2917	28.34
16	E	1565	1501	6.79
16	E	1565	1501	6.79
17	E	1546	1483	0.70
17	E	1546	1483	0.70
18	E	1439	1381	12.95
18	E	1439	1381	12.95
19	E	1382	1326	4.22
19	E	1382	1326	4.22
20	E	1215	1166	5.28
20	E	1215	1166	5.28
21	E	991	951	0.16
21	E	991	951	0.16
22	E	949	911	3.62
22	E	949	911	3.62
23	E	365	350	0.03
23	E	365	350	0.03
24	E	261	250	0.02
24	E	261	250	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.391
H2	0.000	0.000	1.491
C3	0.000	1.459	-0.099
C4	1.264	-0.730	-0.099
C5	-1.264	-0.730	-0.099
H6	0.000	1.485	-1.197
H7	1.286	-0.743	-1.197
H8	-1.286	-0.743	-1.197
H9	0.890	1.993	0.257
H10	-0.890	1.993	0.257
H11	1.281	-1.767	0.257
H12	2.171	-0.226	0.257
H13	-2.171	-0.226	0.257
H14	-1.281	-1.767	0.257

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1000	1.5394	1.5394	1.5394	2.1744	2.1744	2.1744	2.1867	2.1867	2.1867	2.1867	2.1867	2.1867
H2	1.1000		2.1583	2.1583	2.1583	3.0711	3.0711	3.0711	2.5071	2.5071	2.5071	2.5071	2.5071	2.5071
C3	1.5394	2.1583		2.5276	2.5276	1.0982	2.7764	2.7764	1.0972	1.0972	3.4897	2.7713	2.7713	3.4897
C4	1.5394	2.1583	2.5276		2.5276	2.7764	1.0982	2.7764	2.7713	3.4897	1.0972	1.0972	3.4897	2.7713
C5	1.5394	2.1583	2.5276	2.5276		2.7764	2.7764	1.0982	3.4897	2.7713	2.7713	3.4897	1.0972	1.0972
H6	2.1744	3.0711	1.0982	2.7764	2.7764		2.5726	2.5726	1.7790	1.7790	3.7862	3.1235	3.1235	3.7862
H7	2.1744	3.0711	2.7764	1.0982	2.7764	2.5726		2.5727	3.1235	3.7862	1.7790	1.7790	3.7862	3.1235
H8	2.1744	3.0711	2.7764	2.7764	1.0982	2.5726	2.5727		3.7862	3.1235	3.1235	3.7862	1.7790	1.7790
H9	2.1867	2.5071	1.0972	2.7713	3.4897	1.7790	3.1235	3.7862		1.7797	3.7804	2.5622	3.7804	4.3418
H10	2.1867	2.5071	1.0972	3.4897	2.7713	1.7790	3.7862	3.1235	1.7797		4.3418	3.7804	2.5622	3.7804
H11	2.1867	2.5071	3.4897	1.0972	2.7713	3.7862	1.7790	3.1235	3.7804	4.3418		1.7797	3.7804	2.5622
H12	2.1867	2.5071	2.7713	1.0972	3.4897	3.1235	1.7790	3.7862	2.5622	3.7804	1.7797		4.3418	3.7804
H13	2.1867	2.5071	2.7713	3.4897	1.0972	3.1235	3.7862	1.7790	3.7804	2.5622	3.7804	4.3418		1.7797
H14	2.1867	2.5071	3.4897	2.7713	1.0972	3.7862	3.1235	1.7790	4.3418	3.7804	2.5622	3.7804	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.923	C1	C3	H9	110.955
C1	C3	H10	110.955	C1	C4	H7	109.923
C1	C4	H11	110.955	C1	C4	H12	110.955
C1	C5	H8	109.923	C1	C5	H13	110.955
C1	C5	H14	110.955	H2	C1	C3	108.566
H2	C1	C4	108.566	H2	C1	C5	108.566
C3	C1	C4	110.361	C3	C1	C5	110.361
C4	C1	C5	110.361	H6	C3	H9	108.263
H6	C3	H10	108.263	H7	C4	H11	108.263
H7	C4	H12	108.263	H8	C5	H13	108.263
H8	C5	H14	108.263	H9	C3	H10	108.394
H11	C4	H12	108.394	H13	C5	H14	108.394

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

using model chemistry: B3PW91/3-21G*

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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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	-0.301
2	H	0.214
3	C	-0.583
4	C	-0.583
5	C	-0.583
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.205
10	H	0.205
11	H	0.205
12	H	0.205
13	H	0.205
14	H	0.205

<r²>	99.115
(<r²>)^1/2	9.956

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

using model chemistry: B3PW91/3-21G*

States and conformations

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