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	hartrees
Energy at 0K	-157.564988
Energy at 298.15K	-157.575742
HF Energy	-157.564988
Nuclear repulsion energy	134.380528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	2999	78.87
2	A₁	3067	2928	10.96
3	A₁	3063	2924	3.12
4	A₁	1579	1507	25.15
5	A₁	1475	1408	6.32
6	A₁	1248	1192	2.60
7	A₁	811	774	1.32
8	A₁	437	417	0.68
9	A₂	3134	2992	0.00
10	A₂	1546	1476	0.00
11	A₂	994	948	0.00
12	A₂	221	211	0.00
13	E	3140	2997	44.57
13	E	3140	2997	44.57
14	E	3129	2987	3.97
14	E	3129	2987	3.97
15	E	3057	2918	27.12
15	E	3057	2918	27.12
16	E	1572	1501	7.09
16	E	1572	1501	7.10
17	E	1553	1482	0.73
17	E	1553	1482	0.73
18	E	1447	1382	14.15
18	E	1447	1382	14.14
19	E	1390	1327	4.03
19	E	1390	1327	4.03
20	E	1223	1168	5.19
20	E	1223	1168	5.19
21	E	999	953	0.08
21	E	999	953	0.08
22	E	956	913	3.85
22	E	956	913	3.85
23	E	367	350	0.03
23	E	367	350	0.03
24	E	264	252	0.02
24	E	264	252	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.392
H2	0.000	0.000	1.490
C3	0.000	1.456	-0.099
C4	1.261	-0.728	-0.099
C5	-1.261	-0.728	-0.099
H6	0.000	1.479	-1.196
H7	1.281	-0.739	-1.196
H8	-1.281	-0.739	-1.196
H9	0.889	1.989	0.256
H10	-0.889	1.989	0.256
H11	1.278	-1.764	0.256
H12	2.167	-0.225	0.256
H13	-2.167	-0.225	0.256
H14	-1.278	-1.764	0.256

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.0984	1.5364	1.5364	1.5364	2.1698	2.1698	2.1698	2.1829	2.1829	2.1829	2.1829	2.1829	2.1829
H2	1.0984		2.1555	2.1555	2.1555	3.0664	3.0664	3.0664	2.5042	2.5042	2.5042	2.5042	2.5042	2.5042
C3	1.5364	2.1555		2.5214	2.5214	1.0967	2.7679	2.7679	1.0956	1.0956	3.4826	2.7652	2.7652	3.4826
C4	1.5364	2.1555	2.5214		2.5214	2.7679	1.0967	2.7679	2.7652	3.4826	1.0956	1.0956	3.4826	2.7652
C5	1.5364	2.1555	2.5214	2.5214		2.7679	2.7679	1.0967	3.4826	2.7652	2.7652	3.4826	1.0956	1.0956
H6	2.1698	3.0664	1.0967	2.7679	2.7679		2.5615	2.5615	1.7767	1.7767	3.7760	3.1153	3.1153	3.7760
H7	2.1698	3.0664	2.7679	1.0967	2.7679	2.5615		2.5615	3.1153	3.7760	1.7767	1.7767	3.7760	3.1153
H8	2.1698	3.0664	2.7679	2.7679	1.0967	2.5615	2.5615		3.7760	3.1153	3.1153	3.7760	1.7767	1.7767
H9	2.1829	2.5042	1.0956	2.7652	3.4826	1.7767	3.1153	3.7760		1.7775	3.7735	2.5566	3.7735	4.3340
H10	2.1829	2.5042	1.0956	3.4826	2.7652	1.7767	3.7760	3.1153	1.7775		4.3340	3.7735	2.5566	3.7735
H11	2.1829	2.5042	3.4826	1.0956	2.7652	3.7760	1.7767	3.1153	3.7735	4.3340		1.7775	3.7735	2.5566
H12	2.1829	2.5042	2.7652	1.0956	3.4826	3.1153	1.7767	3.7760	2.5566	3.7735	1.7775		4.3340	3.7735
H13	2.1829	2.5042	2.7652	3.4826	1.0956	3.1153	3.7760	1.7767	3.7735	2.5566	3.7735	4.3340		1.7775
H14	2.1829	2.5042	3.4826	2.7652	1.0956	3.7760	3.1153	1.7767	4.3340	3.7735	2.5566	3.7735	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.860	C1	C3	H9	110.960
C1	C3	H10	110.960	C1	C4	H7	109.860
C1	C4	H11	110.960	C1	C4	H12	110.960
C1	C5	H8	109.860	C1	C5	H13	110.960
C1	C5	H14	110.960	H2	C1	C3	108.650
H2	C1	C4	108.650	H2	C1	C5	108.650
C3	C1	C4	110.280	C3	C1	C5	110.280
C4	C1	C5	110.280	H6	C3	H9	108.276
H6	C3	H10	108.276	H7	C4	H11	108.276
H7	C4	H12	108.276	H8	C5	H13	108.276
H8	C5	H14	108.276	H9	C3	H10	108.423
H11	C4	H12	108.423	H13	C5	H14	108.423

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

using model chemistry: mPW1PW91/3-21G

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	-0.313
2	H	0.219
3	C	-0.590
4	C	-0.590
5	C	-0.590
6	H	0.206
7	H	0.206
8	H	0.206
9	H	0.208
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.208

<r²>	98.755
(<r²>)^1/2	9.938

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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