CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-196.384702
Energy at 298.15K	-196.398026
Nuclear repulsion energy	198.669226

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3161	2872	0.00
2	A₁	1560	1417	0.00
3	A₁	770	699	0.00
4	A₂	209	190	0.00
5	E	3207	2914	0.00
5	E	3207	2914	0.00
6	E	1607	1460	0.00
6	E	1607	1460	0.00
7	E	1177	1069	0.00
7	E	1177	1069	0.00
8	E	352	319	0.00
8	E	352	319	0.00
9	T₁	3205	2912	0.00
9	T₁	3205	2912	0.00
9	T₁	3205	2912	0.00
10	T₁	1600	1454	0.00
10	T₁	1600	1454	0.00
10	T₁	1600	1454	0.00
11	T₁	1034	939	0.00
11	T₁	1034	939	0.00
11	T₁	1034	939	0.00
12	T₁	297	270	0.00
12	T₁	297	270	0.00
12	T₁	297	270	0.00
13	T₂	3218	2923	136.66
13	T₂	3218	2923	136.66
13	T₂	3218	2923	136.66
14	T₂	3146	2859	45.36
14	T₂	3146	2859	45.36
14	T₂	3146	2859	45.36
15	T₂	1634	1485	9.01
15	T₂	1634	1485	9.01
15	T₂	1634	1485	9.01
16	T₂	1525	1385	7.96
16	T₂	1525	1385	7.96
16	T₂	1525	1385	7.96
17	T₂	1382	1256	4.89
17	T₂	1382	1256	4.89
17	T₂	1382	1256	4.89
18	T₂	993	902	0.20
18	T₂	993	902	0.20
18	T₂	993	902	0.20
19	T₂	445	404	0.05
19	T₂	445	404	0.05
19	T₂	445	404	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36909.2 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33532.0 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/6-311G**

A	B	C
0.14835	0.14835	0.14835

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

Geometric Data calculated at HF/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.886	0.886	0.886
C3	-0.886	-0.886	0.886
C4	-0.886	0.886	-0.886
C5	0.886	-0.886	-0.886
H6	1.526	0.284	1.526
H7	1.526	1.526	0.284
H8	0.284	1.526	1.526
H9	-1.526	-1.526	0.284
H10	-0.284	-1.526	1.526
H11	-1.526	-0.284	1.526
H12	-1.526	0.284	-1.526
H13	-1.526	1.526	-0.284
H14	-0.284	1.526	-1.526
H15	1.526	-1.526	-0.284
H16	0.284	-1.526	-1.526
H17	1.526	-0.284	-1.526

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5351	1.5351	1.5351	1.5351	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773	2.1773
C2	1.5351		2.5068	2.5068	2.5068	1.0871	1.0871	1.0871	3.4648	2.7570	2.7570	3.4648	2.7570	2.7570	2.7570	3.4648	2.7570
C3	1.5351	2.5068		2.5068	2.5068	2.7570	3.4648	2.7570	1.0871	1.0871	1.0871	2.7570	2.7570	3.4648	2.7570	2.7570	3.4648
C4	1.5351	2.5068	2.5068		2.5068	3.4648	2.7570	2.7570	2.7570	3.4648	2.7570	1.0871	1.0871	1.0871	3.4648	2.7570	2.7570
C5	1.5351	2.5068	2.5068	2.5068		2.7570	2.7570	3.4648	2.7570	2.7570	3.4648	2.7570	3.4648	2.7570	1.0871	1.0871	1.0871
H6	2.1773	1.0871	2.7570	3.4648	2.7570		1.7566	1.7566	3.7605	2.5608	3.1053	4.3173	3.7605	3.7605	2.5608	3.7605	3.1053
H7	2.1773	1.0871	3.4648	2.7570	2.7570	1.7566		1.7566	4.3173	3.7605	3.7605	3.7605	3.1053	2.5608	3.1053	3.7605	2.5608
H8	2.1773	1.0871	2.7570	2.7570	3.4648	1.7566	1.7566		3.7605	3.1053	2.5608	3.7605	2.5608	3.1053	3.7605	4.3173	3.7605
H9	2.1773	3.4648	1.0871	2.7570	2.7570	3.7605	4.3173	3.7605		1.7566	1.7566	2.5608	3.1053	3.7605	3.1053	2.5608	3.7605
H10	2.1773	2.7570	1.0871	3.4648	2.7570	2.5608	3.7605	3.1053	1.7566		1.7566	3.7605	3.7605	4.3173	2.5608	3.1053	3.7605
H11	2.1773	2.7570	1.0871	2.7570	3.4648	3.1053	3.7605	2.5608	1.7566	1.7566		3.1053	2.5608	3.7605	3.7605	3.7605	4.3173
H12	2.1773	3.4648	2.7570	1.0871	2.7570	4.3173	3.7605	3.7605	2.5608	3.7605	3.1053		1.7566	1.7566	3.7605	2.5608	3.1053
H13	2.1773	2.7570	2.7570	1.0871	3.4648	3.7605	3.1053	2.5608	3.1053	3.7605	2.5608	1.7566		1.7566	4.3173	3.7605	3.7605
H14	2.1773	2.7570	3.4648	1.0871	2.7570	3.7605	2.5608	3.1053	3.7605	4.3173	3.7605	1.7566	1.7566		3.7605	3.1053	2.5608
H15	2.1773	2.7570	2.7570	3.4648	1.0871	2.5608	3.1053	3.7605	3.1053	2.5608	3.7605	3.7605	4.3173	3.7605		1.7566	1.7566
H16	2.1773	3.4648	2.7570	2.7570	1.0871	3.7605	3.7605	4.3173	2.5608	3.1053	3.7605	2.5608	3.7605	3.1053	1.7566		1.7566
H17	2.1773	2.7570	3.4648	2.7570	1.0871	3.1053	2.5608	3.7605	3.7605	3.7605	4.3173	3.1053	3.7605	2.5608	1.7566	1.7566

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	111.113	C1	C2	H7	111.113
C1	C2	H8	111.113	C1	C3	H9	111.113
C1	C3	H10	111.113	C1	C3	H11	111.113
C1	C4	H12	111.113	C1	C4	H13	111.113
C1	C4	H14	111.113	C1	C5	H15	111.113
C1	C5	H16	111.113	C1	C5	H17	111.113
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	107.781	H6	C2	H8	107.781
H7	C2	H8	107.781	H9	C3	H10	107.781
H9	C3	H11	107.781	H10	C3	H11	107.781
H12	C4	H13	107.781	H12	C4	H14	107.781
H13	C4	H14	107.781	H15	C5	H16	107.781
H15	C5	H17	107.781	H16	C5	H17	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.192
3	C	-0.192
4	C	-0.192
5	C	-0.192
6	H	0.089
7	H	0.089
8	H	0.089
9	H	0.089
10	H	0.089
11	H	0.089
12	H	0.089
13	H	0.089
14	H	0.089
15	H	0.089
16	H	0.089
17	H	0.089

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	-35.737	0.000	0.000
y	0.000	-35.737	0.000
z	0.000	0.000	-35.737

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	8.358	0.000	0.000
y	0.000	8.358	0.000
z	0.000	0.000	8.358

<r²> (average value of r²) Å²

<r²>	135.767
(<r²>)^1/2	11.652

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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