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	hartrees
Energy at 0K	-157.481866
Energy at 298.15K	-157.492451
HF Energy	-157.481866
Nuclear repulsion energy	132.794204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	3014	101.15
2	A₁	2967	2950	8.92
3	A₁	2952	2935	8.06
4	A₁	1542	1534	16.63
5	A₁	1435	1427	2.91
6	A₁	1209	1202	1.60
7	A₁	763	759	0.93
8	A₁	425	423	0.56
9	A₂	3020	3003	0.00
10	A₂	1513	1505	0.00
11	A₂	966	960	0.00
12	A₂	215	214	0.00
13	E	3026	3009	58.42
13	E	3026	3009	58.41
14	E	3017	3000	2.27
14	E	3017	3000	2.27
15	E	2959	2942	31.55
15	E	2959	2942	31.56
16	E	1537	1529	4.14
16	E	1537	1529	4.14
17	E	1519	1510	0.49
17	E	1519	1510	0.49
18	E	1409	1401	4.75
18	E	1409	1401	4.75
19	E	1348	1341	5.55
19	E	1348	1341	5.55
20	E	1176	1169	4.79
20	E	1176	1169	4.79
21	E	959	954	0.74
21	E	959	954	0.74
22	E	911	906	1.58
22	E	911	906	1.58
23	E	354	352	0.01
23	E	354	352	0.01
24	E	250	248	0.01
24	E	250	248	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.390
H2	0.000	0.000	1.496
C3	0.000	1.478	-0.100
C4	1.280	-0.739	-0.100
C5	-1.280	-0.739	-0.100
H6	0.000	1.511	-1.204
H7	1.308	-0.755	-1.204
H8	-1.308	-0.755	-1.204
H9	0.895	2.012	0.263
H10	-0.895	2.012	0.263
H11	1.295	-1.781	0.263
H12	2.190	-0.231	0.263
H13	-2.190	-0.231	0.263
H14	-1.295	-1.781	0.263

	C1	H2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.1064	1.5569	1.5569	1.5569	2.1959	2.1959	2.1959	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060
H2	1.1064		2.1752	2.1752	2.1752	3.0939	3.0939	3.0939	2.5242	2.5242	2.5242	2.5242	2.5242	2.5242
C3	1.5569	2.1752		2.5599	2.5599	1.1045	2.8141	2.8141	1.1036	1.1036	3.5258	2.8015	2.8015	3.5258
C4	1.5569	2.1752	2.5599		2.5599	2.8141	1.1045	2.8141	2.8015	3.5258	1.1036	1.1036	3.5258	2.8015
C5	1.5569	2.1752	2.5599	2.5599		2.8141	2.8141	1.1045	3.5258	2.8015	2.8015	3.5258	1.1036	1.1036
H6	2.1959	3.0939	1.1045	2.8141	2.8141		2.6169	2.6169	1.7896	1.7896	3.8296	3.1592	3.1592	3.8296
H7	2.1959	3.0939	2.8141	1.1045	2.8141	2.6169		2.6169	3.1592	3.8296	1.7896	1.7896	3.8296	3.1592
H8	2.1959	3.0939	2.8141	2.8141	1.1045	2.6169	2.6169		3.8296	3.1592	3.1592	3.8296	1.7896	1.7896
H9	2.2060	2.5242	1.1036	2.8015	3.5258	1.7896	3.1592	3.8296		1.7903	3.8145	2.5900	3.8145	4.3803
H10	2.2060	2.5242	1.1036	3.5258	2.8015	1.7896	3.8296	3.1592	1.7903		4.3803	3.8145	2.5900	3.8145
H11	2.2060	2.5242	3.5258	1.1036	2.8015	3.8296	1.7896	3.1592	3.8145	4.3803		1.7903	3.8145	2.5900
H12	2.2060	2.5242	2.8015	1.1036	3.5258	3.1592	1.7896	3.8296	2.5900	3.8145	1.7903		4.3803	3.8145
H13	2.2060	2.5242	2.8015	3.5258	1.1036	3.1592	3.8296	1.7896	3.8145	2.5900	3.8145	4.3803		1.7903
H14	2.2060	2.5242	3.5258	2.8015	1.1036	3.8296	3.1592	1.7896	4.3803	3.8145	2.5900	3.8145	1.7903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H6	110.031	C1	C3	H9	110.870
C1	C3	H10	110.870	C1	C4	H7	110.031
C1	C4	H11	110.870	C1	C4	H12	110.870
C1	C5	H8	110.031	C1	C5	H13	110.870
C1	C5	H14	110.870	H2	C1	C3	108.325
H2	C1	C4	108.325	H2	C1	C5	108.325
C3	C1	C4	110.593	C3	C1	C5	110.593
C4	C1	C5	110.593	H6	C3	H9	108.289
H6	C3	H10	108.289	H7	C4	H11	108.289
H7	C4	H12	108.289	H8	C5	H13	108.289
H8	C5	H14	108.289	H9	C3	H10	108.407
H11	C4	H12	108.407	H13	C5	H14	108.407

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

using model chemistry: BLYP/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	-0.217
2	H	0.171
3	C	-0.493
4	C	-0.493
5	C	-0.493
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.170
10	H	0.170
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170

<r²>	101.082
(<r²>)^1/2	10.054

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

using model chemistry: BLYP/3-21G

States and conformations

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