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	hartrees
Energy at 0K	-157.566545
Energy at 298.15K	-157.577274
HF Energy	-157.566545
Nuclear repulsion energy	134.368212

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	2985	79.38
2	A₁	3068	2914	10.04
3	A₁	3063	2909	3.71
4	A₁	1579	1499	25.16
5	A₁	1474	1400	6.36
6	A₁	1248	1185	2.59
7	A₁	810	769	1.32
8	A₁	436	414	0.68
9	A₂	3135	2977	0.00
10	A₂	1545	1467	0.00
11	A₂	993	943	0.00
12	A₂	218	207	0.00
13	E	3140	2982	44.82
13	E	3140	2982	44.82
14	E	3131	2973	3.52
14	E	3131	2973	3.52
15	E	3058	2904	27.39
15	E	3058	2904	27.39
16	E	1572	1493	7.09
16	E	1572	1493	7.09
17	E	1553	1474	0.73
17	E	1553	1474	0.73
18	E	1447	1374	14.13
18	E	1447	1374	14.12
19	E	1389	1319	4.05
19	E	1389	1319	4.05
20	E	1223	1161	5.21
20	E	1223	1161	5.21
21	E	998	948	0.09
21	E	998	948	0.09
22	E	956	908	3.84
22	E	956	908	3.84
23	E	367	348	0.03
23	E	367	348	0.03
24	E	262	248	0.02
24	E	262	248	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		1.0983	1.5367	1.5367	1.5367	2.1696	2.1696	2.1696	2.1830	2.1830	2.1830	2.1830	2.1830	2.1830
H2	1.0983		2.1555	2.1555	2.1555	3.0659	3.0659	3.0659	2.5041	2.5041	2.5041	2.5041	2.5041	2.5041
C3	1.5367	2.1555		2.5220	2.5220	1.0965	2.7682	2.7682	1.0956	1.0956	3.4830	2.7656	2.7656	3.4830
C4	1.5367	2.1555	2.5220		2.5220	2.7682	1.0965	2.7682	2.7656	3.4830	1.0956	1.0956	3.4830	2.7656
C5	1.5367	2.1555	2.5220	2.5220		2.7682	2.7682	1.0965	3.4830	2.7656	2.7656	3.4830	1.0956	1.0956
H6	2.1696	3.0659	1.0965	2.7682	2.7682		2.5616	2.5616	1.7768	1.7768	3.7762	3.1155	3.1155	3.7762
H7	2.1696	3.0659	2.7682	1.0965	2.7682	2.5616		2.5616	3.1155	3.7762	1.7768	1.7768	3.7762	3.1155
H8	2.1696	3.0659	2.7682	2.7682	1.0965	2.5616	2.5616		3.7762	3.1155	3.1155	3.7762	1.7768	1.7768
H9	2.1830	2.5041	1.0956	2.7656	3.4830	1.7768	3.1155	3.7762		1.7775	3.7738	2.5567	3.7738	4.3343
H10	2.1830	2.5041	1.0956	3.4830	2.7656	1.7768	3.7762	3.1155	1.7775		4.3343	3.7738	2.5567	3.7738
H11	2.1830	2.5041	3.4830	1.0956	2.7656	3.7762	1.7768	3.1155	3.7738	4.3343		1.7775	3.7738	2.5567
H12	2.1830	2.5041	2.7656	1.0956	3.4830	3.1155	1.7768	3.7762	2.5567	3.7738	1.7775		4.3343	3.7738
H13	2.1830	2.5041	2.7656	3.4830	1.0956	3.1155	3.7762	1.7768	3.7738	2.5567	3.7738	4.3343		1.7775
H14	2.1830	2.5041	3.4830	2.7656	1.0956	3.7762	3.1155	1.7768	4.3343	3.7738	2.5567	3.7738	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	109.831	C1	C3	H9	110.951
C1	C3	H10	110.951	C1	C4	H7	109.831
C1	C4	H11	110.951	C1	C4	H12	110.951
C1	C5	H8	109.831	C1	C5	H13	110.951
C1	C5	H14	110.951	H2	C1	C3	108.637
H2	C1	C4	108.637	H2	C1	C5	108.637
C3	C1	C4	110.293	C3	C1	C5	110.293
C4	C1	C5	110.293	H6	C3	H9	108.295
H6	C3	H10	108.295	H7	C4	H11	108.295
H7	C4	H12	108.295	H8	C5	H13	108.295
H8	C5	H14	108.295	H9	C3	H10	108.434
H11	C4	H12	108.434	H13	C5	H14	108.434

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	-0.591
4	C	-0.591
5	C	-0.591
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>	98.773
(<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)