CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-197.469557
Energy at 298.15K	-197.482299
Nuclear repulsion energy	197.161065

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2977	2928	0.00
2	A₁	1411	1388	0.00
3	A₁	724	712	0.00
4	A₂	209	206	0.00
5	E	3043	2993	0.00
5	E	3043	2993	0.00
6	E	1471	1447	0.00
6	E	1471	1447	0.00
7	E	1063	1046	0.00
7	E	1063	1046	0.00
8	E	319	313	0.00
8	E	319	313	0.00
9	T₁	3042	2992	0.00
9	T₁	3042	2992	0.00
9	T₁	3042	2992	0.00
10	T₁	1462	1437	0.00
10	T₁	1462	1437	0.00
10	T₁	1462	1437	0.00
11	T₁	938	922	0.00
11	T₁	938	922	0.00
11	T₁	938	922	0.00
12	T₁	273	269	0.00
12	T₁	273	269	0.00
12	T₁	273	269	0.00
13	T₂	3049	2999	84.68
13	T₂	3049	2999	84.68
13	T₂	3049	2999	84.68
14	T₂	2967	2918	37.59
14	T₂	2967	2918	37.59
14	T₂	2967	2918	37.59
15	T₂	1498	1473	9.07
15	T₂	1498	1473	9.07
15	T₂	1498	1473	9.07
16	T₂	1373	1350	7.28
16	T₂	1373	1350	7.28
16	T₂	1373	1350	7.28
17	T₂	1251	1230	6.05
17	T₂	1251	1230	6.05
17	T₂	1251	1230	6.05
18	T₂	917	902	1.08
18	T₂	917	902	1.08
18	T₂	917	902	1.08
19	T₂	399	392	0.01
19	T₂	399	392	0.01
19	T₂	399	392	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34309.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33743.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

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

A	B	C
0.14664	0.14664	0.14664

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.890	0.890	0.890
C3	-0.890	-0.890	0.890
C4	-0.890	0.890	-0.890
C5	0.890	-0.890	-0.890
H6	1.541	0.278	1.541
H7	1.541	1.541	0.278
H8	0.278	1.541	1.541
H9	-1.541	-1.541	0.278
H10	-0.278	-1.541	1.541
H11	-1.541	-0.278	1.541
H12	-1.541	0.278	-1.541
H13	-1.541	1.541	-0.278
H14	-0.278	1.541	-1.541
H15	1.541	-1.541	-0.278
H16	0.278	-1.541	-1.541
H17	1.541	-0.278	-1.541

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5417	1.5417	1.5417	1.5417	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966	2.1966
C2	1.5417		2.5175	2.5175	2.5175	1.1050	1.1050	1.1050	3.4917	2.7744	2.7744	3.4917	2.7744	2.7744	2.7744	3.4917	2.7744
C3	1.5417	2.5175		2.5175	2.5175	2.7744	3.4917	2.7744	1.1050	1.1050	1.1050	2.7744	2.7744	3.4917	2.7744	2.7744	3.4917
C4	1.5417	2.5175	2.5175		2.5175	3.4917	2.7744	2.7744	2.7744	3.4917	2.7744	1.1050	1.1050	1.1050	3.4917	2.7744	2.7744
C5	1.5417	2.5175	2.5175	2.5175		2.7744	2.7744	3.4917	2.7744	2.7744	3.4917	2.7744	3.4917	2.7744	1.1050	1.1050	1.1050
H6	2.1966	1.1050	2.7744	3.4917	2.7744		1.7854	1.7854	3.7945	2.5725	3.1314	4.3579	3.7945	3.7945	2.5725	3.7945	3.1314
H7	2.1966	1.1050	3.4917	2.7744	2.7744	1.7854		1.7854	4.3579	3.7945	3.7945	3.7945	3.1314	2.5725	3.1314	3.7945	2.5725
H8	2.1966	1.1050	2.7744	2.7744	3.4917	1.7854	1.7854		3.7945	3.1314	2.5725	3.7945	2.5725	3.1314	3.7945	4.3579	3.7945
H9	2.1966	3.4917	1.1050	2.7744	2.7744	3.7945	4.3579	3.7945		1.7854	1.7854	2.5725	3.1314	3.7945	3.1314	2.5725	3.7945
H10	2.1966	2.7744	1.1050	3.4917	2.7744	2.5725	3.7945	3.1314	1.7854		1.7854	3.7945	3.7945	4.3579	2.5725	3.1314	3.7945
H11	2.1966	2.7744	1.1050	2.7744	3.4917	3.1314	3.7945	2.5725	1.7854	1.7854		3.1314	2.5725	3.7945	3.7945	3.7945	4.3579
H12	2.1966	3.4917	2.7744	1.1050	2.7744	4.3579	3.7945	3.7945	2.5725	3.7945	3.1314		1.7854	1.7854	3.7945	2.5725	3.1314
H13	2.1966	2.7744	2.7744	1.1050	3.4917	3.7945	3.1314	2.5725	3.1314	3.7945	2.5725	1.7854		1.7854	4.3579	3.7945	3.7945
H14	2.1966	2.7744	3.4917	1.1050	2.7744	3.7945	2.5725	3.1314	3.7945	4.3579	3.7945	1.7854	1.7854		3.7945	3.1314	2.5725
H15	2.1966	2.7744	2.7744	3.4917	1.1050	2.5725	3.1314	3.7945	3.1314	2.5725	3.7945	3.7945	4.3579	3.7945		1.7854	1.7854
H16	2.1966	3.4917	2.7744	2.7744	1.1050	3.7945	3.7945	4.3579	2.5725	3.1314	3.7945	2.5725	3.7945	3.1314	1.7854		1.7854
H17	2.1966	2.7744	3.4917	2.7744	1.1050	3.1314	2.5725	3.7945	3.7945	3.7945	4.3579	3.1314	3.7945	2.5725	1.7854	1.7854

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	111.117	C1	C2	H7	111.117
C1	C2	H8	111.117	C1	C3	H9	111.117
C1	C3	H10	111.117	C1	C3	H11	111.117
C1	C4	H12	111.117	C1	C4	H13	111.117
C1	C4	H14	111.117	C1	C5	H15	111.117
C1	C5	H16	111.117	C1	C5	H17	111.117
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	107.777	H6	C2	H8	107.777
H7	C2	H8	107.777	H9	C3	H10	107.777
H9	C3	H11	107.777	H10	C3	H11	107.777
H12	C4	H13	107.777	H12	C4	H14	107.777
H13	C4	H14	107.777	H15	C5	H16	107.777
H15	C5	H17	107.777	H16	C5	H17	107.777

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.079
2	C	-0.469
3	C	-0.469
4	C	-0.469
5	C	-0.469
6	H	0.150
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150

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

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.929	0.000	0.000
y	0.000	-34.929	0.000
z	0.000	0.000	-34.929

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

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	8.257	0.000	0.000
y	0.000	8.257	0.000
z	0.000	0.000	8.257

<r²> (average value of r²) Å²

<r²>	136.762
(<r²>)^1/2	11.695

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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