CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-197.620106
Energy at 298.15K	-197.633064
Nuclear repulsion energy	195.956240

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2950	2955	0.00
2	A₁	1383	1385	0.00
3	A₁	709	710	0.00
4	A₂	230	230	0.00
5	E	3008	3013	0.00
5	E	3008	3013	0.00
6	E	1424	1426	0.00
6	E	1424	1426	0.00
7	E	1052	1053	0.00
7	E	1052	1053	0.00
8	E	327	327	0.00
8	E	327	327	0.00
9	T₁	3007	3012	0.00
9	T₁	3007	3012	0.00
9	T₁	3007	3012	0.00
10	T₁	1417	1419	0.00
10	T₁	1417	1419	0.00
10	T₁	1417	1419	0.00
11	T₁	929	931	0.00
11	T₁	929	931	0.00
11	T₁	929	931	0.00
12	T₁	304	305	0.00
12	T₁	304	305	0.00
12	T₁	304	305	0.00
13	T₂	3013	3018	92.76
13	T₂	3013	3018	92.76
13	T₂	3013	3018	92.76
14	T₂	2941	2945	41.28
14	T₂	2941	2945	41.28
14	T₂	2941	2945	41.28
15	T₂	1454	1457	6.26
15	T₂	1454	1457	6.26
15	T₂	1454	1457	6.26
16	T₂	1343	1345	2.26
16	T₂	1343	1345	2.26
16	T₂	1343	1345	2.26
17	T₂	1224	1225	7.01
17	T₂	1224	1225	7.01
17	T₂	1224	1225	7.01
18	T₂	901	903	0.36
18	T₂	901	903	0.36
18	T₂	901	903	0.36
19	T₂	414	414	0.05
19	T₂	414	414	0.05
19	T₂	414	414	0.05

Unscaled Zero Point Vibrational Energy (zpe) 33865.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 33920.1 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/cc-pVDZ

A	B	C
0.14476	0.14476	0.14476

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

Geometric Data calculated at BLYP/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	1.550	0.283	1.550
H7	1.550	1.550	0.283
H8	0.283	1.550	1.550
H9	-1.550	-1.550	0.283
H10	-0.283	-1.550	1.550
H11	-1.550	-0.283	1.550
H12	-1.550	0.283	-1.550
H13	-1.550	1.550	-0.283
H14	-0.283	1.550	-1.550
H15	1.550	-1.550	-0.283
H16	0.283	-1.550	-1.550
H17	1.550	-0.283	-1.550

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5516	1.5516	1.5516	1.5516	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109	2.2109
C2	1.5516		2.5338	2.5338	2.5338	1.1102	1.1102	1.1102	3.5134	2.7934	2.7934	3.5134	2.7934	2.7934	2.7934	3.5134	2.7934
C3	1.5516	2.5338		2.5338	2.5338	2.7934	3.5134	2.7934	1.1102	1.1102	1.1102	2.7934	2.7934	3.5134	2.7934	2.7934	3.5134
C4	1.5516	2.5338	2.5338		2.5338	3.5134	2.7934	2.7934	2.7934	3.5134	2.7934	1.1102	1.1102	1.1102	3.5134	2.7934	2.7934
C5	1.5516	2.5338	2.5338	2.5338		2.7934	2.7934	3.5134	2.7934	2.7934	3.5134	2.7934	3.5134	2.7934	1.1102	1.1102	1.1102
H6	2.2109	1.1102	2.7934	3.5134	2.7934		1.7922	1.7922	3.8189	2.5932	3.1523	4.3854	3.8189	3.8189	2.5932	3.8189	3.1523
H7	2.2109	1.1102	3.5134	2.7934	2.7934	1.7922		1.7922	4.3854	3.8189	3.8189	3.8189	3.1523	2.5932	3.1523	3.8189	2.5932
H8	2.2109	1.1102	2.7934	2.7934	3.5134	1.7922	1.7922		3.8189	3.1523	2.5932	3.8189	2.5932	3.1523	3.8189	4.3854	3.8189
H9	2.2109	3.5134	1.1102	2.7934	2.7934	3.8189	4.3854	3.8189		1.7922	1.7922	2.5932	3.1523	3.8189	3.1523	2.5932	3.8189
H10	2.2109	2.7934	1.1102	3.5134	2.7934	2.5932	3.8189	3.1523	1.7922		1.7922	3.8189	3.8189	4.3854	2.5932	3.1523	3.8189
H11	2.2109	2.7934	1.1102	2.7934	3.5134	3.1523	3.8189	2.5932	1.7922	1.7922		3.1523	2.5932	3.8189	3.8189	3.8189	4.3854
H12	2.2109	3.5134	2.7934	1.1102	2.7934	4.3854	3.8189	3.8189	2.5932	3.8189	3.1523		1.7922	1.7922	3.8189	2.5932	3.1523
H13	2.2109	2.7934	2.7934	1.1102	3.5134	3.8189	3.1523	2.5932	3.1523	3.8189	2.5932	1.7922		1.7922	4.3854	3.8189	3.8189
H14	2.2109	2.7934	3.5134	1.1102	2.7934	3.8189	2.5932	3.1523	3.8189	4.3854	3.8189	1.7922	1.7922		3.8189	3.1523	2.5932
H15	2.2109	2.7934	2.7934	3.5134	1.1102	2.5932	3.1523	3.8189	3.1523	2.5932	3.8189	3.8189	4.3854	3.8189		1.7922	1.7922
H16	2.2109	3.5134	2.7934	2.7934	1.1102	3.8189	3.8189	4.3854	2.5932	3.1523	3.8189	2.5932	3.8189	3.1523	1.7922		1.7922
H17	2.2109	2.7934	3.5134	2.7934	1.1102	3.1523	2.5932	3.8189	3.8189	3.8189	4.3854	3.1523	3.8189	2.5932	1.7922	1.7922

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	111.244	C1	C2	H7	111.244
C1	C2	H8	111.244	C1	C3	H9	111.244
C1	C3	H10	111.244	C1	C3	H11	111.244
C1	C4	H12	111.244	C1	C4	H13	111.244
C1	C4	H14	111.244	C1	C5	H15	111.244
C1	C5	H16	111.244	C1	C5	H17	111.244
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	107.642	H6	C2	H8	107.642
H7	C2	H8	107.642	H9	C3	H10	107.642
H9	C3	H11	107.642	H10	C3	H11	107.642
H12	C4	H13	107.642	H12	C4	H14	107.642
H13	C4	H14	107.642	H15	C5	H16	107.642
H15	C5	H17	107.642	H16	C5	H17	107.642

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.246
2	C	0.084
3	C	0.084
4	C	0.084
5	C	0.084
6	H	-0.007
7	H	-0.007
8	H	-0.007
9	H	-0.007
10	H	-0.007
11	H	-0.007
12	H	-0.007
13	H	-0.007
14	H	-0.007
15	H	-0.007
16	H	-0.007
17	H	-0.007

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	-35.755	0.000	0.000
y	0.000	-35.755	0.000
z	0.000	0.000	-35.755

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	8.999	0.000	0.000
y	0.000	8.999	0.000
z	0.000	0.000	8.999

<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: BLYP/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/cc-pVDZ

States and conformations

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