CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-34.430116
Energy at 298.15K	-34.443394
Nuclear repulsion energy	114.752569

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	2884	0.00
2	A₁	1572	1412	0.00
3	A₁	771	692	0.00
4	A₂	228	205	0.00
5	E	3264	2931	0.00
5	E	3264	2931	0.00
6	E	1619	1454	0.00
6	E	1619	1454	0.00
7	E	1181	1060	0.00
7	E	1181	1060	0.00
8	E	346	311	0.00
8	E	346	311	0.00
9	T₁	3262	2929	0.00
9	T₁	3262	2929	0.00
9	T₁	3262	2929	0.00
10	T₁	1612	1448	0.00
10	T₁	1612	1448	0.00
10	T₁	1612	1448	0.00
11	T₁	1035	929	0.00
11	T₁	1035	929	0.00
11	T₁	1035	929	0.00
12	T₁	300	269	0.00
12	T₁	300	269	0.00
12	T₁	300	269	0.00
13	T₂	3275	2941	183.59
13	T₂	3275	2941	183.59
13	T₂	3275	2941	183.59
14	T₂	3198	2871	66.78
14	T₂	3198	2871	66.78
14	T₂	3198	2871	66.78
15	T₂	1646	1478	7.64
15	T₂	1646	1478	7.64
15	T₂	1646	1478	7.64
16	T₂	1542	1385	4.63
16	T₂	1542	1385	4.63
16	T₂	1542	1385	4.63
17	T₂	1392	1250	6.36
17	T₂	1392	1250	6.36
17	T₂	1392	1250	6.36
18	T₂	1006	903	0.09
18	T₂	1006	903	0.09
18	T₂	1006	903	0.09
19	T₂	437	392	0.14
19	T₂	437	392	0.14
19	T₂	437	392	0.14

Unscaled Zero Point Vibrational Energy (zpe) 37355.1 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 33544.8 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 HF/CEP-31G*

A	B	C
0.14675	0.14675	0.14675

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

Geometric Data calculated at HF/CEP-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.891	0.891	0.891
C3	-0.891	-0.891	0.891
C4	-0.891	0.891	-0.891
C5	0.891	-0.891	-0.891
H6	1.535	0.286	1.535
H7	1.535	1.535	0.286
H8	0.286	1.535	1.535
H9	-1.535	-1.535	0.286
H10	-0.286	-1.535	1.535
H11	-1.535	-0.286	1.535
H12	-1.535	0.286	-1.535
H13	-1.535	1.535	-0.286
H14	-0.286	1.535	-1.535
H15	1.535	-1.535	-0.286
H16	0.286	-1.535	-1.535
H17	1.535	-0.286	-1.535

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5435	1.5435	1.5435	1.5435	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890	2.1890
C2	1.5435		2.5205	2.5205	2.5205	1.0927	1.0927	1.0927	3.4834	2.7721	2.7721	3.4834	2.7721	2.7721	2.7721	3.4834	2.7721
C3	1.5435	2.5205		2.5205	2.5205	2.7721	3.4834	2.7721	1.0927	1.0927	1.0927	2.7721	2.7721	3.4834	2.7721	2.7721	3.4834
C4	1.5435	2.5205	2.5205		2.5205	3.4834	2.7721	2.7721	2.7721	3.4834	2.7721	1.0927	1.0927	1.0927	3.4834	2.7721	2.7721
C5	1.5435	2.5205	2.5205	2.5205		2.7721	2.7721	3.4834	2.7721	2.7721	3.4834	2.7721	3.4834	2.7721	1.0927	1.0927	1.0927
H6	2.1890	1.0927	2.7721	3.4834	2.7721		1.7654	1.7654	3.7807	2.5751	3.1221	4.3405	3.7807	3.7807	2.5751	3.7807	3.1221
H7	2.1890	1.0927	3.4834	2.7721	2.7721	1.7654		1.7654	4.3405	3.7807	3.7807	3.7807	3.1221	2.5751	3.1221	3.7807	2.5751
H8	2.1890	1.0927	2.7721	2.7721	3.4834	1.7654	1.7654		3.7807	3.1221	2.5751	3.7807	2.5751	3.1221	3.7807	4.3405	3.7807
H9	2.1890	3.4834	1.0927	2.7721	2.7721	3.7807	4.3405	3.7807		1.7654	1.7654	2.5751	3.1221	3.7807	3.1221	2.5751	3.7807
H10	2.1890	2.7721	1.0927	3.4834	2.7721	2.5751	3.7807	3.1221	1.7654		1.7654	3.7807	3.7807	4.3405	2.5751	3.1221	3.7807
H11	2.1890	2.7721	1.0927	2.7721	3.4834	3.1221	3.7807	2.5751	1.7654	1.7654		3.1221	2.5751	3.7807	3.7807	3.7807	4.3405
H12	2.1890	3.4834	2.7721	1.0927	2.7721	4.3405	3.7807	3.7807	2.5751	3.7807	3.1221		1.7654	1.7654	3.7807	2.5751	3.1221
H13	2.1890	2.7721	2.7721	1.0927	3.4834	3.7807	3.1221	2.5751	3.1221	3.7807	2.5751	1.7654		1.7654	4.3405	3.7807	3.7807
H14	2.1890	2.7721	3.4834	1.0927	2.7721	3.7807	2.5751	3.1221	3.7807	4.3405	3.7807	1.7654	1.7654		3.7807	3.1221	2.5751
H15	2.1890	2.7721	2.7721	3.4834	1.0927	2.5751	3.1221	3.7807	3.1221	2.5751	3.7807	3.7807	4.3405	3.7807		1.7654	1.7654
H16	2.1890	3.4834	2.7721	2.7721	1.0927	3.7807	3.7807	4.3405	2.5751	3.1221	3.7807	2.5751	3.7807	3.1221	1.7654		1.7654
H17	2.1890	2.7721	3.4834	2.7721	1.0927	3.1221	2.5751	3.7807	3.7807	3.7807	4.3405	3.1221	3.7807	2.5751	1.7654	1.7654

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	111.125	C1	C2	H7	111.125
C1	C2	H8	111.125	C1	C3	H9	111.125
C1	C3	H10	111.125	C1	C3	H11	111.125
C1	C4	H12	111.125	C1	C4	H13	111.125
C1	C4	H14	111.125	C1	C5	H15	111.125
C1	C5	H16	111.125	C1	C5	H17	111.125
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	107.768	H6	C2	H8	107.768
H7	C2	H8	107.768	H9	C3	H10	107.768
H9	C3	H11	107.768	H10	C3	H11	107.768
H12	C4	H13	107.768	H12	C4	H14	107.768
H13	C4	H14	107.768	H15	C5	H16	107.768
H15	C5	H17	107.768	H16	C5	H17	107.768

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.255
2	C	-0.413
3	C	-0.413
4	C	-0.413
5	C	-0.413
6	H	0.117
7	H	0.117
8	H	0.117
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117
13	H	0.117
14	H	0.117
15	H	0.117
16	H	0.117
17	H	0.117

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	-35.361	0.000	0.000
y	0.000	-35.361	0.000
z	0.000	0.000	-35.361

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	7.602	0.000	0.000
y	0.000	7.602	0.000
z	0.000	0.000	7.602

<r²> (average value of r²) Å²

<r²>	117.706
(<r²>)^1/2	10.849

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

using model chemistry: HF/CEP-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: HF/CEP-31G*

States and conformations

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