CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-197.641064
Energy at 298.15K	-197.654132
Nuclear repulsion energy	196.212128

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 BLYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2956	2950	0.00
2	A₁	1390	1387	0.00
3	A₁	708	707	0.00
4	A₂	234	234	0.00
5	E	3012	3006	0.00
5	E	3012	3006	0.00
6	E	1435	1433	0.00
6	E	1435	1433	0.00
7	E	1058	1056	0.00
7	E	1058	1056	0.00
8	E	336	335	0.00
8	E	336	335	0.00
9	T₁	3011	3005	0.00
9	T₁	3011	3005	0.00
9	T₁	3011	3005	0.00
10	T₁	1431	1429	0.00
10	T₁	1431	1429	0.00
10	T₁	1431	1429	0.00
11	T₁	935	933	0.00
11	T₁	935	933	0.00
11	T₁	935	933	0.00
12	T₁	310	309	0.00
12	T₁	310	309	0.00
12	T₁	310	309	0.00
13	T₂	3017	3011	99.47
13	T₂	3017	3011	99.47
13	T₂	3017	3011	99.47
14	T₂	2946	2940	45.48
14	T₂	2946	2940	45.48
14	T₂	2946	2940	45.48
15	T₂	1467	1464	8.90
15	T₂	1467	1464	8.90
15	T₂	1467	1464	8.90
16	T₂	1346	1344	6.41
16	T₂	1346	1344	6.41
16	T₂	1346	1344	6.41
17	T₂	1227	1224	5.42
17	T₂	1227	1224	5.42
17	T₂	1227	1224	5.42
18	T₂	900	899	0.17
18	T₂	900	899	0.17
18	T₂	900	899	0.17
19	T₂	426	425	0.08
19	T₂	426	425	0.08
19	T₂	426	425	0.08

Unscaled Zero Point Vibrational Energy (zpe) 34007.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 33943.1 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 BLYP/aug-cc-pVDZ

A	B	C
0.14501	0.14501	0.14501

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.896	0.896	0.896
C3	-0.896	-0.896	0.896
C4	-0.896	0.896	-0.896
C5	0.896	-0.896	-0.896
H6	1.547	0.283	1.547
H7	1.547	1.547	0.283
H8	0.283	1.547	1.547
H9	-1.547	-1.547	0.283
H10	-0.283	-1.547	1.547
H11	-1.547	-0.283	1.547
H12	-1.547	0.283	-1.547
H13	-1.547	1.547	-0.283
H14	-0.283	1.547	-1.547
H15	1.547	-1.547	-0.283
H16	0.283	-1.547	-1.547
H17	1.547	-0.283	-1.547

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5513	1.5513	1.5513	1.5513	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060	2.2060
C2	1.5513		2.5333	2.5333	2.5333	1.1064	1.1064	1.1064	3.5084	2.7892	2.7892	3.5084	2.7892	2.7892	2.7892	3.5084	2.7892
C3	1.5513	2.5333		2.5333	2.5333	2.7892	3.5084	2.7892	1.1064	1.1064	1.1064	2.7892	2.7892	3.5084	2.7892	2.7892	3.5084
C4	1.5513	2.5333	2.5333		2.5333	3.5084	2.7892	2.7892	2.7892	3.5084	2.7892	1.1064	1.1064	1.1064	3.5084	2.7892	2.7892
C5	1.5513	2.5333	2.5333	2.5333		2.7892	2.7892	3.5084	2.7892	2.7892	3.5084	2.7892	3.5084	2.7892	1.1064	1.1064	1.1064
H6	2.2060	1.1064	2.7892	3.5084	2.7892		1.7879	1.7879	3.8104	2.5876	3.1452	4.3755	3.8104	3.8104	2.5876	3.8104	3.1452
H7	2.2060	1.1064	3.5084	2.7892	2.7892	1.7879		1.7879	4.3755	3.8104	3.8104	3.8104	3.1452	2.5876	3.1452	3.8104	2.5876
H8	2.2060	1.1064	2.7892	2.7892	3.5084	1.7879	1.7879		3.8104	3.1452	2.5876	3.8104	2.5876	3.1452	3.8104	4.3755	3.8104
H9	2.2060	3.5084	1.1064	2.7892	2.7892	3.8104	4.3755	3.8104		1.7879	1.7879	2.5876	3.1452	3.8104	3.1452	2.5876	3.8104
H10	2.2060	2.7892	1.1064	3.5084	2.7892	2.5876	3.8104	3.1452	1.7879		1.7879	3.8104	3.8104	4.3755	2.5876	3.1452	3.8104
H11	2.2060	2.7892	1.1064	2.7892	3.5084	3.1452	3.8104	2.5876	1.7879	1.7879		3.1452	2.5876	3.8104	3.8104	3.8104	4.3755
H12	2.2060	3.5084	2.7892	1.1064	2.7892	4.3755	3.8104	3.8104	2.5876	3.8104	3.1452		1.7879	1.7879	3.8104	2.5876	3.1452
H13	2.2060	2.7892	2.7892	1.1064	3.5084	3.8104	3.1452	2.5876	3.1452	3.8104	2.5876	1.7879		1.7879	4.3755	3.8104	3.8104
H14	2.2060	2.7892	3.5084	1.1064	2.7892	3.8104	2.5876	3.1452	3.8104	4.3755	3.8104	1.7879	1.7879		3.8104	3.1452	2.5876
H15	2.2060	2.7892	2.7892	3.5084	1.1064	2.5876	3.1452	3.8104	3.1452	2.5876	3.8104	3.8104	4.3755	3.8104		1.7879	1.7879
H16	2.2060	3.5084	2.7892	2.7892	1.1064	3.8104	3.8104	4.3755	2.5876	3.1452	3.8104	2.5876	3.8104	3.1452	1.7879		1.7879
H17	2.2060	2.7892	3.5084	2.7892	1.1064	3.1452	2.5876	3.8104	3.8104	3.8104	4.3755	3.1452	3.8104	2.5876	1.7879	1.7879

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	111.095	C1	C2	H7	111.095
C1	C2	H8	111.095	C1	C3	H9	111.095
C1	C3	H10	111.095	C1	C3	H11	111.095
C1	C4	H12	111.095	C1	C4	H13	111.095
C1	C4	H14	111.095	C1	C5	H15	111.095
C1	C5	H16	111.095	C1	C5	H17	111.095
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	107.800	H6	C2	H8	107.800
H7	C2	H8	107.800	H9	C3	H10	107.800
H9	C3	H11	107.800	H10	C3	H11	107.800
H12	C4	H13	107.800	H12	C4	H14	107.800
H13	C4	H14	107.800	H15	C5	H16	107.800
H15	C5	H17	107.800	H16	C5	H17	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-3.603
2	C	1.873
3	C	1.873
4	C	1.873
5	C	1.873
6	H	-0.324
7	H	-0.324
8	H	-0.324
9	H	-0.324
10	H	-0.324
11	H	-0.324
12	H	-0.324
13	H	-0.324
14	H	-0.324
15	H	-0.324
16	H	-0.324
17	H	-0.324

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	-36.604	0.000	0.000
y	0.000	-36.604	0.000
z	0.000	0.000	-36.604

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	10.382	0.000	0.000
y	0.000	10.382	0.000
z	0.000	0.000	10.382

<r²> (average value of r²) Å²

<r²>	139.017
(<r²>)^1/2	11.791

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

using model chemistry: BLYP/aug-cc-pVDZ

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: BLYP/aug-cc-pVDZ

States and conformations

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