CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-196.405013
Energy at 298.15K	-196.418332
Nuclear repulsion energy	199.020433

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	2875	0.00
2	A₁	1562	1422	0.00
3	A₁	769	700	0.00
4	A₂	205	187	0.00
5	E	3200	2913	0.00
5	E	3200	2913	0.00
6	E	1607	1463	0.00
6	E	1607	1463	0.00
7	E	1180	1075	0.00
7	E	1180	1075	0.00
8	E	351	319	0.00
8	E	351	319	0.00
9	T₁	3198	2912	0.00
9	T₁	3198	2912	0.00
9	T₁	3198	2912	0.00
10	T₁	1600	1457	0.00
10	T₁	1600	1457	0.00
10	T₁	1600	1457	0.00
11	T₁	1037	944	0.00
11	T₁	1037	944	0.00
11	T₁	1037	944	0.00
12	T₁	294	268	0.00
12	T₁	294	268	0.00
12	T₁	294	268	0.00
13	T₂	3210	2923	128.99
13	T₂	3210	2923	128.99
13	T₂	3210	2923	128.99
14	T₂	3143	2862	45.18
14	T₂	3143	2862	45.18
14	T₂	3143	2862	45.18
15	T₂	1634	1487	8.77
15	T₂	1634	1487	8.77
15	T₂	1634	1487	8.77
16	T₂	1525	1388	7.15
16	T₂	1525	1388	7.15
16	T₂	1525	1388	7.15
17	T₂	1383	1259	4.67
17	T₂	1383	1259	4.67
17	T₂	1383	1259	4.67
18	T₂	992	903	0.13
18	T₂	992	903	0.13
18	T₂	992	903	0.13
19	T₂	445	405	0.04
19	T₂	445	405	0.04
19	T₂	445	405	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36873.8 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33569.9 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/aug-cc-pVTZ

A	B	C
0.14886	0.14886	0.14886

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.885	0.885	0.885
C3	-0.885	-0.885	0.885
C4	-0.885	0.885	-0.885
C5	0.885	-0.885	-0.885
H6	1.524	0.284	1.524
H7	1.524	1.524	0.284
H8	0.284	1.524	1.524
H9	-1.524	-1.524	0.284
H10	-0.284	-1.524	1.524
H11	-1.524	-0.284	1.524
H12	-1.524	0.284	-1.524
H13	-1.524	1.524	-0.284
H14	-0.284	1.524	-1.524
H15	1.524	-1.524	-0.284
H16	0.284	-1.524	-1.524
H17	1.524	-0.284	-1.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5326	1.5326	1.5326	1.5326	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734	2.1734
C2	1.5326		2.5027	2.5027	2.5027	1.0848	1.0848	1.0848	3.4587	2.7524	2.7524	3.4587	2.7524	2.7524	2.7524	3.4587	2.7524
C3	1.5326	2.5027		2.5027	2.5027	2.7524	3.4587	2.7524	1.0848	1.0848	1.0848	2.7524	2.7524	3.4587	2.7524	2.7524	3.4587
C4	1.5326	2.5027	2.5027		2.5027	3.4587	2.7524	2.7524	2.7524	3.4587	2.7524	1.0848	1.0848	1.0848	3.4587	2.7524	2.7524
C5	1.5326	2.5027	2.5027	2.5027		2.7524	2.7524	3.4587	2.7524	2.7524	3.4587	2.7524	3.4587	2.7524	1.0848	1.0848	1.0848
H6	2.1734	1.0848	2.7524	3.4587	2.7524		1.7528	1.7528	3.7537	2.5567	3.0999	4.3095	3.7537	3.7537	2.5567	3.7537	3.0999
H7	2.1734	1.0848	3.4587	2.7524	2.7524	1.7528		1.7528	4.3095	3.7537	3.7537	3.7537	3.0999	2.5567	3.0999	3.7537	2.5567
H8	2.1734	1.0848	2.7524	2.7524	3.4587	1.7528	1.7528		3.7537	3.0999	2.5567	3.7537	2.5567	3.0999	3.7537	4.3095	3.7537
H9	2.1734	3.4587	1.0848	2.7524	2.7524	3.7537	4.3095	3.7537		1.7528	1.7528	2.5567	3.0999	3.7537	3.0999	2.5567	3.7537
H10	2.1734	2.7524	1.0848	3.4587	2.7524	2.5567	3.7537	3.0999	1.7528		1.7528	3.7537	3.7537	4.3095	2.5567	3.0999	3.7537
H11	2.1734	2.7524	1.0848	2.7524	3.4587	3.0999	3.7537	2.5567	1.7528	1.7528		3.0999	2.5567	3.7537	3.7537	3.7537	4.3095
H12	2.1734	3.4587	2.7524	1.0848	2.7524	4.3095	3.7537	3.7537	2.5567	3.7537	3.0999		1.7528	1.7528	3.7537	2.5567	3.0999
H13	2.1734	2.7524	2.7524	1.0848	3.4587	3.7537	3.0999	2.5567	3.0999	3.7537	2.5567	1.7528		1.7528	4.3095	3.7537	3.7537
H14	2.1734	2.7524	3.4587	1.0848	2.7524	3.7537	2.5567	3.0999	3.7537	4.3095	3.7537	1.7528	1.7528		3.7537	3.0999	2.5567
H15	2.1734	2.7524	2.7524	3.4587	1.0848	2.5567	3.0999	3.7537	3.0999	2.5567	3.7537	3.7537	4.3095	3.7537		1.7528	1.7528
H16	2.1734	3.4587	2.7524	2.7524	1.0848	3.7537	3.7537	4.3095	2.5567	3.0999	3.7537	2.5567	3.7537	3.0999	1.7528		1.7528
H17	2.1734	2.7524	3.4587	2.7524	1.0848	3.0999	2.5567	3.7537	3.7537	3.7537	4.3095	3.0999	3.7537	2.5567	1.7528	1.7528

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	111.118	C1	C2	H7	111.118
C1	C2	H8	111.118	C1	C3	H9	111.118
C1	C3	H10	111.118	C1	C3	H11	111.118
C1	C4	H12	111.118	C1	C4	H13	111.118
C1	C4	H14	111.118	C1	C5	H15	111.118
C1	C5	H16	111.118	C1	C5	H17	111.118
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	107.775	H6	C2	H8	107.775
H7	C2	H8	107.775	H9	C3	H10	107.775
H9	C3	H11	107.775	H10	C3	H11	107.775
H12	C4	H13	107.775	H12	C4	H14	107.775
H13	C4	H14	107.775	H15	C5	H16	107.775
H15	C5	H17	107.775	H16	C5	H17	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.609
2	C	-1.210
3	C	-1.210
4	C	-1.210
5	C	-1.210
6	H	0.269
7	H	0.269
8	H	0.269
9	H	0.269
10	H	0.269
11	H	0.269
12	H	0.269
13	H	0.269
14	H	0.269
15	H	0.269
16	H	0.269
17	H	0.269

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	-35.695	0.000	0.000
y	0.000	-35.695	0.000
z	0.000	0.000	-35.695

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	8.986	0.000	0.000
y	0.000	8.986	0.000
z	0.000	0.000	8.986

<r²> (average value of r²) Å²

<r²>	135.351
(<r²>)^1/2	11.634

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

using model chemistry: HF/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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