CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-197.703404
Energy at 298.15K	-197.695568
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 B3PW91/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3PW91/6-31G*

A	B	C
0.14802	0.14802	0.14802

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.886	0.886	0.886
C3	-0.886	-0.886	0.886
C4	-0.886	0.886	-0.886
C5	0.886	-0.886	-0.886
H6	1.533	0.280	1.533
H7	1.533	1.533	0.280
H8	0.280	1.533	1.533
H9	-1.533	-1.533	0.280
H10	-0.280	-1.533	1.533
H11	-1.533	-0.280	1.533
H12	-1.533	0.280	-1.533
H13	-1.533	1.533	-0.280
H14	-0.280	1.533	-1.533
H15	1.533	-1.533	-0.280
H16	0.280	-1.533	-1.533
H17	1.533	-0.280	-1.533

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5348	1.5348	1.5348	1.5348	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854	2.1854
C2	1.5348		2.5063	2.5063	2.5063	1.0972	1.0972	1.0972	3.4739	2.7617	2.7617	3.4739	2.7617	2.7617	2.7617	3.4739	2.7617
C3	1.5348	2.5063		2.5063	2.5063	2.7617	3.4739	2.7617	1.0972	1.0972	1.0972	2.7617	2.7617	3.4739	2.7617	2.7617	3.4739
C4	1.5348	2.5063	2.5063		2.5063	3.4739	2.7617	2.7617	2.7617	3.4739	2.7617	1.0972	1.0972	1.0972	3.4739	2.7617	2.7617
C5	1.5348	2.5063	2.5063	2.5063		2.7617	2.7617	3.4739	2.7617	2.7617	3.4739	2.7617	3.4739	2.7617	1.0972	1.0972	1.0972
H6	2.1854	1.0972	2.7617	3.4739	2.7617		1.7721	1.7721	3.7748	2.5628	3.1158	4.3348	3.7748	3.7748	2.5628	3.7748	3.1158
H7	2.1854	1.0972	3.4739	2.7617	2.7617	1.7721		1.7721	4.3348	3.7748	3.7748	3.7748	3.1158	2.5628	3.1158	3.7748	2.5628
H8	2.1854	1.0972	2.7617	2.7617	3.4739	1.7721	1.7721		3.7748	3.1158	2.5628	3.7748	2.5628	3.1158	3.7748	4.3348	3.7748
H9	2.1854	3.4739	1.0972	2.7617	2.7617	3.7748	4.3348	3.7748		1.7721	1.7721	2.5628	3.1158	3.7748	3.1158	2.5628	3.7748
H10	2.1854	2.7617	1.0972	3.4739	2.7617	2.5628	3.7748	3.1158	1.7721		1.7721	3.7748	3.7748	4.3348	2.5628	3.1158	3.7748
H11	2.1854	2.7617	1.0972	2.7617	3.4739	3.1158	3.7748	2.5628	1.7721	1.7721		3.1158	2.5628	3.7748	3.7748	3.7748	4.3348
H12	2.1854	3.4739	2.7617	1.0972	2.7617	4.3348	3.7748	3.7748	2.5628	3.7748	3.1158		1.7721	1.7721	3.7748	2.5628	3.1158
H13	2.1854	2.7617	2.7617	1.0972	3.4739	3.7748	3.1158	2.5628	3.1158	3.7748	2.5628	1.7721		1.7721	4.3348	3.7748	3.7748
H14	2.1854	2.7617	3.4739	1.0972	2.7617	3.7748	2.5628	3.1158	3.7748	4.3348	3.7748	1.7721	1.7721		3.7748	3.1158	2.5628
H15	2.1854	2.7617	2.7617	3.4739	1.0972	2.5628	3.1158	3.7748	3.1158	2.5628	3.7748	3.7748	4.3348	3.7748		1.7721	1.7721
H16	2.1854	3.4739	2.7617	2.7617	1.0972	3.7748	3.7748	4.3348	2.5628	3.1158	3.7748	2.5628	3.7748	3.1158	1.7721		1.7721
H17	2.1854	2.7617	3.4739	2.7617	1.0972	3.1158	2.5628	3.7748	3.7748	3.7748	4.3348	3.1158	3.7748	2.5628	1.7721	1.7721

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	111.174	C1	C2	H7	111.174
C1	C2	H8	111.174	C1	C3	H9	111.174
C1	C3	H10	111.174	C1	C3	H11	111.174
C1	C4	H12	111.174	C1	C4	H13	111.174
C1	C4	H14	111.174	C1	C5	H15	111.174
C1	C5	H16	111.174	C1	C5	H17	111.174
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	107.716	H6	C2	H8	107.716
H7	C2	H8	107.716	H9	C3	H10	107.716
H9	C3	H11	107.716	H10	C3	H11	107.716
H12	C4	H13	107.716	H12	C4	H14	107.716
H13	C4	H14	107.716	H15	C5	H16	107.716
H15	C5	H17	107.716	H16	C5	H17	107.716

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1					0.728
2					-0.511
3					-0.539
4					-0.539
5					-0.511
6					0.111
7					0.110
8					0.111
9					0.117
10					0.117
11					0.118
12					0.118
13					0.117
14					0.117
15					0.110
16					0.111
17					0.111

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP	0.006	0.000	0.000	0.006

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

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