CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-197.533275
Energy at 298.15K	-197.546462
Nuclear repulsion energy	198.569429

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3063	2913	0.00
2	A₁	1462	1390	0.00
3	A₁	751	714	0.00
4	A₂	250	237	0.00
5	E	3135	2981	0.00
5	E	3135	2981	0.00
6	E	1520	1445	0.00
6	E	1520	1445	0.00
7	E	1106	1052	0.00
7	E	1106	1052	0.00
8	E	337	321	0.00
8	E	337	321	0.00
9	T₁	3134	2980	0.00
9	T₁	3134	2980	0.00
9	T₁	3134	2980	0.00
10	T₁	1512	1438	0.00
10	T₁	1512	1438	0.00
10	T₁	1512	1438	0.00
11	T₁	974	926	0.00
11	T₁	974	926	0.00
11	T₁	974	926	0.00
12	T₁	320	304	0.00
12	T₁	320	304	0.00
12	T₁	320	304	0.00
13	T₂	3138	2985	83.62
13	T₂	3138	2985	83.62
13	T₂	3138	2985	83.62
14	T₂	3055	2905	37.34
14	T₂	3055	2905	37.34
14	T₂	3055	2905	37.34
15	T₂	1550	1474	9.82
15	T₂	1550	1474	9.82
15	T₂	1550	1474	9.82
16	T₂	1424	1354	9.91
16	T₂	1424	1354	9.91
16	T₂	1424	1354	9.91
17	T₂	1305	1241	5.27
17	T₂	1305	1241	5.27
17	T₂	1305	1241	5.27
18	T₂	960	913	1.08
18	T₂	960	913	1.08
18	T₂	960	913	1.08
19	T₂	423	402	0.01
19	T₂	423	402	0.01
19	T₂	423	402	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35550.7 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 33808.7 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 HSEh1PBE/6-31G*

A	B	C
0.14872	0.14872	0.14872

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.884	0.884	0.884
C3	-0.884	-0.884	0.884
C4	-0.884	0.884	-0.884
C5	0.884	-0.884	-0.884
H6	1.530	0.277	1.530
H7	1.530	1.530	0.277
H8	0.277	1.530	1.530
H9	-1.530	-1.530	0.277
H10	-0.277	-1.530	1.530
H11	-1.530	-0.277	1.530
H12	-1.530	0.277	-1.530
H13	-1.530	1.530	-0.277
H14	-0.277	1.530	-1.530
H15	1.530	-1.530	-0.277
H16	0.277	-1.530	-1.530
H17	1.530	-0.277	-1.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5309	1.5309	1.5309	1.5309	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811
C2	1.5309		2.4999	2.4999	2.4999	1.0968	1.0968	1.0968	3.4670	2.7550	2.7550	3.4670	2.7550	2.7550	2.7550	3.4670	2.7550
C3	1.5309	2.4999		2.4999	2.4999	2.7550	3.4670	2.7550	1.0968	1.0968	1.0968	2.7550	2.7550	3.4670	2.7550	2.7550	3.4670
C4	1.5309	2.4999	2.4999		2.4999	3.4670	2.7550	2.7550	2.7550	3.4670	2.7550	1.0968	1.0968	1.0968	3.4670	2.7550	2.7550
C5	1.5309	2.4999	2.4999	2.4999		2.7550	2.7550	3.4670	2.7550	2.7550	3.4670	2.7550	3.4670	2.7550	1.0968	1.0968	1.0968
H6	2.1811	1.0968	2.7550	3.4670	2.7550		1.7720	1.7720	3.7676	2.5549	3.1093	4.3269	3.7676	3.7676	2.5549	3.7676	3.1093
H7	2.1811	1.0968	3.4670	2.7550	2.7550	1.7720		1.7720	4.3269	3.7676	3.7676	3.7676	3.1093	2.5549	3.1093	3.7676	2.5549
H8	2.1811	1.0968	2.7550	2.7550	3.4670	1.7720	1.7720		3.7676	3.1093	2.5549	3.7676	2.5549	3.1093	3.7676	4.3269	3.7676
H9	2.1811	3.4670	1.0968	2.7550	2.7550	3.7676	4.3269	3.7676		1.7720	1.7720	2.5549	3.1093	3.7676	3.1093	2.5549	3.7676
H10	2.1811	2.7550	1.0968	3.4670	2.7550	2.5549	3.7676	3.1093	1.7720		1.7720	3.7676	3.7676	4.3269	2.5549	3.1093	3.7676
H11	2.1811	2.7550	1.0968	2.7550	3.4670	3.1093	3.7676	2.5549	1.7720	1.7720		3.1093	2.5549	3.7676	3.7676	3.7676	4.3269
H12	2.1811	3.4670	2.7550	1.0968	2.7550	4.3269	3.7676	3.7676	2.5549	3.7676	3.1093		1.7720	1.7720	3.7676	2.5549	3.1093
H13	2.1811	2.7550	2.7550	1.0968	3.4670	3.7676	3.1093	2.5549	3.1093	3.7676	2.5549	1.7720		1.7720	4.3269	3.7676	3.7676
H14	2.1811	2.7550	3.4670	1.0968	2.7550	3.7676	2.5549	3.1093	3.7676	4.3269	3.7676	1.7720	1.7720		3.7676	3.1093	2.5549
H15	2.1811	2.7550	2.7550	3.4670	1.0968	2.5549	3.1093	3.7676	3.1093	2.5549	3.7676	3.7676	4.3269	3.7676		1.7720	1.7720
H16	2.1811	3.4670	2.7550	2.7550	1.0968	3.7676	3.7676	4.3269	2.5549	3.1093	3.7676	2.5549	3.7676	3.1093	1.7720		1.7720
H17	2.1811	2.7550	3.4670	2.7550	1.0968	3.1093	2.5549	3.7676	3.7676	3.7676	4.3269	3.1093	3.7676	2.5549	1.7720	1.7720

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	111.131	C1	C2	H7	111.131
C1	C2	H8	111.131	C1	C3	H9	111.131
C1	C3	H10	111.131	C1	C3	H11	111.131
C1	C4	H12	111.131	C1	C4	H13	111.131
C1	C4	H14	111.131	C1	C5	H15	111.131
C1	C5	H16	111.131	C1	C5	H17	111.131
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	107.762	H6	C2	H8	107.762
H7	C2	H8	107.762	H9	C3	H10	107.762
H9	C3	H11	107.762	H10	C3	H11	107.762
H12	C4	H13	107.762	H12	C4	H14	107.762
H13	C4	H14	107.762	H15	C5	H16	107.762
H15	C5	H17	107.762	H16	C5	H17	107.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	-0.495
3	C	-0.495
4	C	-0.495
5	C	-0.495
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162
17	H	0.162

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	-34.839	0.000	0.000
y	0.000	-34.839	0.000
z	0.000	0.000	-34.839

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	8.002	0.000	0.000
y	0.000	8.002	0.000
z	0.000	0.000	8.002

<r²> (average value of r²) Å²

<r²>	135.093
(<r²>)^1/2	11.623

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

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