CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	TD	¹A₁

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-196.938698
Energy at 298.15K
Nuclear repulsion energy

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CID/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*

A	B	C
0.14929	0.14929	0.14929

See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.883	0.883	0.883
C3	-0.883	-0.883	0.883
C4	-0.883	0.883	-0.883
C5	0.883	-0.883	-0.883
H6	1.524	0.277	1.524
H7	1.524	1.524	0.277
H8	0.277	1.524	1.524
H9	-1.524	-1.524	0.277
H10	-0.277	-1.524	1.524
H11	-1.524	-0.277	1.524
H12	-1.524	0.277	-1.524
H13	-1.524	1.524	-0.277
H14	-0.277	1.524	-1.524
H15	1.524	-1.524	-0.277
H16	0.277	-1.524	-1.524
H17	1.524	-0.277	-1.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5292	1.5292	1.5292	1.5292	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734
C2	1.5292		2.4972	2.4972	2.4972	1.0905	1.0905	1.0905	3.4576	2.7481	2.7481	3.4576	2.7481	2.7481	2.7481	3.4576	2.7481
C3	1.5292	2.4972		2.4972	2.4972	2.7481	3.4576	2.7481	1.0905	1.0905	1.0905	2.7481	2.7481	3.4576	2.7481	2.7481	3.4576
C4	1.5292	2.4972	2.4972		2.4972	3.4576	2.7481	2.7481	2.7481	3.4576	2.7481	1.0905	1.0905	1.0905	3.4576	2.7481	2.7481
C5	1.5292	2.4972	2.4972	2.4972		2.7481	2.7481	3.4576	2.7481	2.7481	3.4576	2.7481	3.4576	2.7481	1.0905	1.0905	1.0905
H6	2.1734	1.0905	2.7481	3.4576	2.7481		1.7632	1.7632	3.7542	2.5480	3.0986	4.3112	3.7542	3.7542	2.5480	3.7542	3.0986
H7	2.1734	1.0905	3.4576	2.7481	2.7481	1.7632		1.7632	4.3112	3.7542	3.7542	3.7542	3.0986	2.5480	3.0986	3.7542	2.5480
H8	2.1734	1.0905	2.7481	2.7481	3.4576	1.7632	1.7632		3.7542	3.0986	2.5480	3.7542	2.5480	3.0986	3.7542	4.3112	3.7542
H9	2.1734	3.4576	1.0905	2.7481	2.7481	3.7542	4.3112	3.7542		1.7632	1.7632	2.5480	3.0986	3.7542	3.0986	2.5480	3.7542
H10	2.1734	2.7481	1.0905	3.4576	2.7481	2.5480	3.7542	3.0986	1.7632		1.7632	3.7542	3.7542	4.3112	2.5480	3.0986	3.7542
H11	2.1734	2.7481	1.0905	2.7481	3.4576	3.0986	3.7542	2.5480	1.7632	1.7632		3.0986	2.5480	3.7542	3.7542	3.7542	4.3112
H12	2.1734	3.4576	2.7481	1.0905	2.7481	4.3112	3.7542	3.7542	2.5480	3.7542	3.0986		1.7632	1.7632	3.7542	2.5480	3.0986
H13	2.1734	2.7481	2.7481	1.0905	3.4576	3.7542	3.0986	2.5480	3.0986	3.7542	2.5480	1.7632		1.7632	4.3112	3.7542	3.7542
H14	2.1734	2.7481	3.4576	1.0905	2.7481	3.7542	2.5480	3.0986	3.7542	4.3112	3.7542	1.7632	1.7632		3.7542	3.0986	2.5480
H15	2.1734	2.7481	2.7481	3.4576	1.0905	2.5480	3.0986	3.7542	3.0986	2.5480	3.7542	3.7542	4.3112	3.7542		1.7632	1.7632
H16	2.1734	3.4576	2.7481	2.7481	1.0905	3.7542	3.7542	4.3112	2.5480	3.0986	3.7542	2.5480	3.7542	3.0986	1.7632		1.7632
H17	2.1734	2.7481	3.4576	2.7481	1.0905	3.0986	2.5480	3.7542	3.7542	3.7542	4.3112	3.0986	3.7542	2.5480	1.7632	1.7632

picture of Propane, 2,2-dimethyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.012	C1	C2	H7	111.012
C1	C2	H8	111.012	C1	C3	H9	111.012
C1	C3	H10	111.012	C1	C3	H11	111.012
C1	C4	H12	111.012	C1	C4	H13	111.012
C1	C4	H14	111.012	C1	C5	H15	111.012
C1	C5	H16	111.012	C1	C5	H17	111.012
C2	C1	C3	109.471	C2	C1	C4	109.471
C2	C1	C5	109.471	C3	C1	C4	109.471
C3	C1	C5	109.471	C4	C1	C5	109.471
H6	C2	H7	107.888	H6	C2	H8	107.888
H7	C2	H8	107.888	H9	C3	H10	107.888
H9	C3	H11	107.888	H10	C3	H11	107.888
H12	C4	H13	107.888	H12	C4	H14	107.888
H13	C4	H14	107.888	H15	C5	H16	107.888
H15	C5	H17	107.888	H16	C5	H17	107.888

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Propane, 2,2-dimethyl-)

using model chemistry: CID/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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All results from a given calculation for C5H12 (Propane, 2,2-dimethyl-)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Propane, 2,2-dimethyl-)