CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-197.542122
Energy at 298.15K	-197.555130
Nuclear repulsion energy	197.790213

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2967	2947	0.00
2	A₁	1380	1371	0.00
3	A₁	719	714	0.00
4	A₂	245	243	0.00
5	E	3032	3011	0.00
5	E	3032	3011	0.00
6	E	1441	1431	0.00
6	E	1441	1431	0.00
7	E	1056	1048	0.00
7	E	1056	1048	0.00
8	E	326	324	0.00
8	E	326	324	0.00
9	T₁	3031	3010	0.00
9	T₁	3031	3010	0.00
9	T₁	3031	3010	0.00
10	T₁	1434	1424	0.00
10	T₁	1434	1424	0.00
10	T₁	1434	1424	0.00
11	T₁	930	924	0.00
11	T₁	930	924	0.00
11	T₁	930	924	0.00
12	T₁	307	304	0.00
12	T₁	307	304	0.00
12	T₁	307	304	0.00
13	T₂	3034	3013	81.00
13	T₂	3034	3013	81.00
13	T₂	3034	3013	81.00
14	T₂	2960	2940	40.24
14	T₂	2960	2940	40.24
14	T₂	2960	2940	40.24
15	T₂	1471	1461	10.49
15	T₂	1471	1461	10.49
15	T₂	1471	1461	10.49
16	T₂	1342	1332	9.58
16	T₂	1342	1332	9.58
16	T₂	1342	1332	9.58
17	T₂	1236	1227	5.50
17	T₂	1236	1227	5.50
17	T₂	1236	1227	5.50
18	T₂	913	906	0.65
18	T₂	913	906	0.65
18	T₂	913	906	0.65
19	T₂	408	405	0.03
19	T₂	408	405	0.03
19	T₂	408	405	0.03

Unscaled Zero Point Vibrational Energy (zpe) 34108.1 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 33872.8 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/cc-pVTZ

A	B	C
0.14748	0.14748	0.14748

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.888	0.888	0.888
C3	-0.888	-0.888	0.888
C4	-0.888	0.888	-0.888
C5	0.888	-0.888	-0.888
H6	1.535	0.278	1.535
H7	1.535	1.535	0.278
H8	0.278	1.535	1.535
H9	-1.535	-1.535	0.278
H10	-0.278	-1.535	1.535
H11	-1.535	-0.278	1.535
H12	-1.535	0.278	-1.535
H13	-1.535	1.535	-0.278
H14	-0.278	1.535	-1.535
H15	1.535	-1.535	-0.278
H16	0.278	-1.535	-1.535
H17	1.535	-0.278	-1.535

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5379	1.5379	1.5379	1.5379	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886	2.1886
C2	1.5379		2.5114	2.5114	2.5114	1.0998	1.0998	1.0998	3.4804	2.7656	2.7656	3.4804	2.7656	2.7656	2.7656	3.4804	2.7656
C3	1.5379	2.5114		2.5114	2.5114	2.7656	3.4804	2.7656	1.0998	1.0998	1.0998	2.7656	2.7656	3.4804	2.7656	2.7656	3.4804
C4	1.5379	2.5114	2.5114		2.5114	3.4804	2.7656	2.7656	2.7656	3.4804	2.7656	1.0998	1.0998	1.0998	3.4804	2.7656	2.7656
C5	1.5379	2.5114	2.5114	2.5114		2.7656	2.7656	3.4804	2.7656	2.7656	3.4804	2.7656	3.4804	2.7656	1.0998	1.0998	1.0998
H6	2.1886	1.0998	2.7656	3.4804	2.7656		1.7777	1.7777	3.7805	2.5640	3.1200	4.3417	3.7805	3.7805	2.5640	3.7805	3.1200
H7	2.1886	1.0998	3.4804	2.7656	2.7656	1.7777		1.7777	4.3417	3.7805	3.7805	3.7805	3.1200	2.5640	3.1200	3.7805	2.5640
H8	2.1886	1.0998	2.7656	2.7656	3.4804	1.7777	1.7777		3.7805	3.1200	2.5640	3.7805	2.5640	3.1200	3.7805	4.3417	3.7805
H9	2.1886	3.4804	1.0998	2.7656	2.7656	3.7805	4.3417	3.7805		1.7777	1.7777	2.5640	3.1200	3.7805	3.1200	2.5640	3.7805
H10	2.1886	2.7656	1.0998	3.4804	2.7656	2.5640	3.7805	3.1200	1.7777		1.7777	3.7805	3.7805	4.3417	2.5640	3.1200	3.7805
H11	2.1886	2.7656	1.0998	2.7656	3.4804	3.1200	3.7805	2.5640	1.7777	1.7777		3.1200	2.5640	3.7805	3.7805	3.7805	4.3417
H12	2.1886	3.4804	2.7656	1.0998	2.7656	4.3417	3.7805	3.7805	2.5640	3.7805	3.1200		1.7777	1.7777	3.7805	2.5640	3.1200
H13	2.1886	2.7656	2.7656	1.0998	3.4804	3.7805	3.1200	2.5640	3.1200	3.7805	2.5640	1.7777		1.7777	4.3417	3.7805	3.7805
H14	2.1886	2.7656	3.4804	1.0998	2.7656	3.7805	2.5640	3.1200	3.7805	4.3417	3.7805	1.7777	1.7777		3.7805	3.1200	2.5640
H15	2.1886	2.7656	2.7656	3.4804	1.0998	2.5640	3.1200	3.7805	3.1200	2.5640	3.7805	3.7805	4.3417	3.7805		1.7777	1.7777
H16	2.1886	3.4804	2.7656	2.7656	1.0998	3.7805	3.7805	4.3417	2.5640	3.1200	3.7805	2.5640	3.7805	3.1200	1.7777		1.7777
H17	2.1886	2.7656	3.4804	2.7656	1.0998	3.1200	2.5640	3.7805	3.7805	3.7805	4.3417	3.1200	3.7805	2.5640	1.7777	1.7777

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	111.052	C1	C2	H7	111.052
C1	C2	H8	111.052	C1	C3	H9	111.052
C1	C3	H10	111.052	C1	C3	H11	111.052
C1	C4	H12	111.052	C1	C4	H13	111.052
C1	C4	H14	111.052	C1	C5	H15	111.052
C1	C5	H16	111.052	C1	C5	H17	111.052
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	107.845	H6	C2	H8	107.845
H7	C2	H8	107.845	H9	C3	H10	107.845
H9	C3	H11	107.845	H10	C3	H11	107.845
H12	C4	H13	107.845	H12	C4	H14	107.845
H13	C4	H14	107.845	H15	C5	H16	107.845
H15	C5	H17	107.845	H16	C5	H17	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.082
2	C	-0.268
3	C	-0.268
4	C	-0.268
5	C	-0.268
6	H	0.083
7	H	0.083
8	H	0.083
9	H	0.083
10	H	0.083
11	H	0.083
12	H	0.083
13	H	0.083
14	H	0.083
15	H	0.083
16	H	0.083
17	H	0.083

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	-35.841	0.000	0.000
y	0.000	-35.841	0.000
z	0.000	0.000	-35.841

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	9.697	0.000	0.000
y	0.000	9.697	0.000
z	0.000	0.000	9.697

<r²> (average value of r²) Å²

<r²>	136.628
(<r²>)^1/2	11.689

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

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

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