CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-197.726781
Energy at 298.15K	-197.739987
Nuclear repulsion energy	197.150742

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2924	0.00
2	A₁	1477	1421	0.00
3	A₁	732	705	0.00
4	A₂	246	236	0.00
5	E	3106	2988	0.00
5	E	3106	2988	0.00
6	E	1540	1481	0.00
6	E	1540	1481	0.00
7	E	1120	1077	0.00
7	E	1120	1077	0.00
8	E	341	328	0.00
8	E	341	328	0.00
9	T₁	3104	2986	0.00
9	T₁	3104	2986	0.00
9	T₁	3104	2986	0.00
10	T₁	1532	1473	0.00
10	T₁	1532	1473	0.00
10	T₁	1532	1473	0.00
11	T₁	995	957	0.00
11	T₁	995	957	0.00
11	T₁	995	957	0.00
12	T₁	308	297	0.00
12	T₁	308	297	0.00
12	T₁	308	297	0.00
13	T₂	3112	2994	100.24
13	T₂	3112	2994	100.24
13	T₂	3112	2994	100.24
14	T₂	3030	2915	43.01
14	T₂	3030	2915	43.01
14	T₂	3030	2915	43.01
15	T₂	1563	1504	11.00
15	T₂	1563	1504	11.00
15	T₂	1563	1504	11.00
16	T₂	1444	1389	8.62
16	T₂	1444	1389	8.62
16	T₂	1444	1389	8.62
17	T₂	1303	1253	8.98
17	T₂	1303	1253	8.98
17	T₂	1303	1253	8.98
18	T₂	942	907	0.72
18	T₂	942	907	0.72
18	T₂	942	907	0.72
19	T₂	432	415	0.00
19	T₂	432	415	0.00
19	T₂	432	415	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35500.4 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34151.4 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 B3LYP/6-31G

A	B	C
0.14619	0.14619	0.14619

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

Geometric Data calculated at B3LYP/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.893	0.893	0.893
C3	-0.893	-0.893	0.893
C4	-0.893	0.893	-0.893
C5	0.893	-0.893	-0.893
H6	1.538	0.283	1.538
H7	1.538	1.538	0.283
H8	0.283	1.538	1.538
H9	-1.538	-1.538	0.283
H10	-0.283	-1.538	1.538
H11	-1.538	-0.283	1.538
H12	-1.538	0.283	-1.538
H13	-1.538	1.538	-0.283
H14	-0.283	1.538	-1.538
H15	1.538	-1.538	-0.283
H16	0.283	-1.538	-1.538
H17	1.538	-0.283	-1.538

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5464	1.5464	1.5464	1.5464	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933	2.1933
C2	1.5464		2.5253	2.5253	2.5253	1.0973	1.0973	1.0973	3.4912	2.7762	2.7762	3.4912	2.7762	2.7762	2.7762	3.4912	2.7762
C3	1.5464	2.5253		2.5253	2.5253	2.7762	3.4912	2.7762	1.0973	1.0973	1.0973	2.7762	2.7762	3.4912	2.7762	2.7762	3.4912
C4	1.5464	2.5253	2.5253		2.5253	3.4912	2.7762	2.7762	2.7762	3.4912	2.7762	1.0973	1.0973	1.0973	3.4912	2.7762	2.7762
C5	1.5464	2.5253	2.5253	2.5253		2.7762	2.7762	3.4912	2.7762	2.7762	3.4912	2.7762	3.4912	2.7762	1.0973	1.0973	1.0973
H6	2.1933	1.0973	2.7762	3.4912	2.7762		1.7746	1.7746	3.7883	2.5752	3.1275	4.3498	3.7883	3.7883	2.5752	3.7883	3.1275
H7	2.1933	1.0973	3.4912	2.7762	2.7762	1.7746		1.7746	4.3498	3.7883	3.7883	3.7883	3.1275	2.5752	3.1275	3.7883	2.5752
H8	2.1933	1.0973	2.7762	2.7762	3.4912	1.7746	1.7746		3.7883	3.1275	2.5752	3.7883	2.5752	3.1275	3.7883	4.3498	3.7883
H9	2.1933	3.4912	1.0973	2.7762	2.7762	3.7883	4.3498	3.7883		1.7746	1.7746	2.5752	3.1275	3.7883	3.1275	2.5752	3.7883
H10	2.1933	2.7762	1.0973	3.4912	2.7762	2.5752	3.7883	3.1275	1.7746		1.7746	3.7883	3.7883	4.3498	2.5752	3.1275	3.7883
H11	2.1933	2.7762	1.0973	2.7762	3.4912	3.1275	3.7883	2.5752	1.7746	1.7746		3.1275	2.5752	3.7883	3.7883	3.7883	4.3498
H12	2.1933	3.4912	2.7762	1.0973	2.7762	4.3498	3.7883	3.7883	2.5752	3.7883	3.1275		1.7746	1.7746	3.7883	2.5752	3.1275
H13	2.1933	2.7762	2.7762	1.0973	3.4912	3.7883	3.1275	2.5752	3.1275	3.7883	2.5752	1.7746		1.7746	4.3498	3.7883	3.7883
H14	2.1933	2.7762	3.4912	1.0973	2.7762	3.7883	2.5752	3.1275	3.7883	4.3498	3.7883	1.7746	1.7746		3.7883	3.1275	2.5752
H15	2.1933	2.7762	2.7762	3.4912	1.0973	2.5752	3.1275	3.7883	3.1275	2.5752	3.7883	3.7883	4.3498	3.7883		1.7746	1.7746
H16	2.1933	3.4912	2.7762	2.7762	1.0973	3.7883	3.7883	4.3498	2.5752	3.1275	3.7883	2.5752	3.7883	3.1275	1.7746		1.7746
H17	2.1933	2.7762	3.4912	2.7762	1.0973	3.1275	2.5752	3.7883	3.7883	3.7883	4.3498	3.1275	3.7883	2.5752	1.7746	1.7746

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	110.975	C1	C2	H7	110.975
C1	C2	H8	110.975	C1	C3	H9	110.975
C1	C3	H10	110.975	C1	C3	H11	110.975
C1	C4	H12	110.975	C1	C4	H13	110.975
C1	C4	H14	110.975	C1	C5	H15	110.975
C1	C5	H16	110.975	C1	C5	H17	110.975
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	107.926	H6	C2	H8	107.926
H7	C2	H8	107.926	H9	C3	H10	107.926
H9	C3	H11	107.926	H10	C3	H11	107.926
H12	C4	H13	107.926	H12	C4	H14	107.926
H13	C4	H14	107.926	H15	C5	H16	107.926
H15	C5	H17	107.926	H16	C5	H17	107.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.042
2	C	-0.386
3	C	-0.386
4	C	-0.386
5	C	-0.386
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.125
11	H	0.125
12	H	0.125
13	H	0.125
14	H	0.125
15	H	0.125
16	H	0.125
17	H	0.125

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	-35.154	0.000	0.000
y	0.000	-35.154	0.000
z	0.000	0.000	-35.154

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	7.955	0.000	0.000
y	0.000	7.955	0.000
z	0.000	0.000	7.955

<r²> (average value of r²) Å²

<r²>	137.077
(<r²>)^1/2	11.708

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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