CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G*

	hartrees
Energy at 0K	-197.469697
Energy at 298.15K	-197.482726
Nuclear repulsion energy	197.160779

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 PBEPBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2979	2936	0.00
2	A₁	1414	1393	0.00
3	A₁	725	714	0.00
4	A₂	251	247	0.00
5	E	3048	3005	0.00
5	E	3048	3005	0.00
6	E	1475	1454	0.00
6	E	1475	1454	0.00
7	E	1072	1056	0.00
7	E	1072	1056	0.00
8	E	328	323	0.00
8	E	328	323	0.00
9	T₁	3047	3004	0.00
9	T₁	3047	3004	0.00
9	T₁	3047	3004	0.00
10	T₁	1467	1446	0.00
10	T₁	1467	1446	0.00
10	T₁	1467	1446	0.00
11	T₁	945	931	0.00
11	T₁	945	931	0.00
11	T₁	945	931	0.00
12	T₁	316	312	0.00
12	T₁	316	312	0.00
12	T₁	316	312	0.00
13	T₂	3051	3008	83.49
13	T₂	3051	3008	83.49
13	T₂	3051	3008	83.49
14	T₂	2972	2929	39.02
14	T₂	2972	2929	39.02
14	T₂	2972	2929	39.02
15	T₂	1505	1484	8.97
15	T₂	1505	1484	8.97
15	T₂	1505	1484	8.97
16	T₂	1374	1355	6.86
16	T₂	1374	1355	6.86
16	T₂	1374	1355	6.86
17	T₂	1255	1237	6.47
17	T₂	1255	1237	6.47
17	T₂	1255	1237	6.47
18	T₂	925	912	1.13
18	T₂	925	912	1.13
18	T₂	925	912	1.13
19	T₂	411	405	0.00
19	T₂	411	405	0.00
19	T₂	411	405	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34508.2 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 34014.7 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 PBEPBE/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 PBEPBE/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	0.279	1.541
H7	1.541	1.541	0.279
H8	0.279	1.541	1.541
H9	-1.541	-1.541	0.279
H10	-0.279	-1.541	1.541
H11	-1.541	-0.279	1.541
H12	-1.541	0.279	-1.541
H13	-1.541	1.541	-0.279
H14	-0.279	1.541	-1.541
H15	1.541	-1.541	-0.279
H16	0.279	-1.541	-1.541
H17	1.541	-0.279	-1.541

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5416	1.5416	1.5416	1.5416	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969	2.1969
C2	1.5416		2.5174	2.5174	2.5174	1.1050	1.1050	1.1050	3.4918	2.7747	2.7747	3.4918	2.7747	2.7747	2.7747	3.4918	2.7747
C3	1.5416	2.5174		2.5174	2.5174	2.7747	3.4918	2.7747	1.1050	1.1050	1.1050	2.7747	2.7747	3.4918	2.7747	2.7747	3.4918
C4	1.5416	2.5174	2.5174		2.5174	3.4918	2.7747	2.7747	2.7747	3.4918	2.7747	1.1050	1.1050	1.1050	3.4918	2.7747	2.7747
C5	1.5416	2.5174	2.5174	2.5174		2.7747	2.7747	3.4918	2.7747	2.7747	3.4918	2.7747	3.4918	2.7747	1.1050	1.1050	1.1050
H6	2.1969	1.1050	2.7747	3.4918	2.7747		1.7851	1.7851	3.7949	2.5731	3.1317	4.3583	3.7949	3.7949	2.5731	3.7949	3.1317
H7	2.1969	1.1050	3.4918	2.7747	2.7747	1.7851		1.7851	4.3583	3.7949	3.7949	3.7949	3.1317	2.5731	3.1317	3.7949	2.5731
H8	2.1969	1.1050	2.7747	2.7747	3.4918	1.7851	1.7851		3.7949	3.1317	2.5731	3.7949	2.5731	3.1317	3.7949	4.3583	3.7949
H9	2.1969	3.4918	1.1050	2.7747	2.7747	3.7949	4.3583	3.7949		1.7851	1.7851	2.5731	3.1317	3.7949	3.1317	2.5731	3.7949
H10	2.1969	2.7747	1.1050	3.4918	2.7747	2.5731	3.7949	3.1317	1.7851		1.7851	3.7949	3.7949	4.3583	2.5731	3.1317	3.7949
H11	2.1969	2.7747	1.1050	2.7747	3.4918	3.1317	3.7949	2.5731	1.7851	1.7851		3.1317	2.5731	3.7949	3.7949	3.7949	4.3583
H12	2.1969	3.4918	2.7747	1.1050	2.7747	4.3583	3.7949	3.7949	2.5731	3.7949	3.1317		1.7851	1.7851	3.7949	2.5731	3.1317
H13	2.1969	2.7747	2.7747	1.1050	3.4918	3.7949	3.1317	2.5731	3.1317	3.7949	2.5731	1.7851		1.7851	4.3583	3.7949	3.7949
H14	2.1969	2.7747	3.4918	1.1050	2.7747	3.7949	2.5731	3.1317	3.7949	4.3583	3.7949	1.7851	1.7851		3.7949	3.1317	2.5731
H15	2.1969	2.7747	2.7747	3.4918	1.1050	2.5731	3.1317	3.7949	3.1317	2.5731	3.7949	3.7949	4.3583	3.7949		1.7851	1.7851
H16	2.1969	3.4918	2.7747	2.7747	1.1050	3.7949	3.7949	4.3583	2.5731	3.1317	3.7949	2.5731	3.7949	3.1317	1.7851		1.7851
H17	2.1969	2.7747	3.4918	2.7747	1.1050	3.1317	2.5731	3.7949	3.7949	3.7949	4.3583	3.1317	3.7949	2.5731	1.7851	1.7851

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	111.139	C1	C2	H7	111.139
C1	C2	H8	111.139	C1	C3	H9	111.139
C1	C3	H10	111.139	C1	C3	H11	111.139
C1	C4	H12	111.139	C1	C4	H13	111.139
C1	C4	H14	111.139	C1	C5	H15	111.139
C1	C5	H16	111.139	C1	C5	H17	111.139
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	107.753	H6	C2	H8	107.753
H7	C2	H8	107.753	H9	C3	H10	107.753
H9	C3	H11	107.753	H10	C3	H11	107.753
H12	C4	H13	107.753	H12	C4	H14	107.753
H13	C4	H14	107.753	H15	C5	H16	107.753
H15	C5	H17	107.753	H16	C5	H17	107.753

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.078
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	-34.925	0.000	0.000
y	0.000	-34.925	0.000
z	0.000	0.000	-34.925

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>	136.766
(<r²>)^1/2	11.695

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

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

States and conformations

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