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	-34.345171
Energy at 298.15K	-34.358475
Nuclear repulsion energy	114.512056

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	3199	2884	0.00
2	A₁	1581	1425	0.00
3	A₁	764	689	0.00
4	A₂	224	202	0.00
5	E	3266	2944	0.00
5	E	3266	2944	0.00
6	E	1630	1469	0.00
6	E	1630	1469	0.00
7	E	1193	1076	0.00
7	E	1193	1076	0.00
8	E	348	314	0.00
8	E	348	314	0.00
9	T₁	3262	2940	0.00
9	T₁	3262	2940	0.00
9	T₁	3262	2940	0.00
10	T₁	1621	1461	0.00
10	T₁	1621	1461	0.00
10	T₁	1621	1461	0.00
11	T₁	1056	952	0.00
11	T₁	1056	952	0.00
11	T₁	1056	952	0.00
12	T₁	292	263	0.00
12	T₁	292	263	0.00
12	T₁	292	263	0.00
13	T₂	3278	2955	217.95
13	T₂	3278	2955	217.95
13	T₂	3278	2955	217.95
14	T₂	3185	2871	79.39
14	T₂	3185	2871	79.39
14	T₂	3185	2871	79.39
15	T₂	1651	1488	13.04
15	T₂	1651	1488	13.04
15	T₂	1651	1488	13.04
16	T₂	1549	1397	12.45
16	T₂	1549	1397	12.45
16	T₂	1549	1397	12.45
17	T₂	1409	1270	9.60
17	T₂	1409	1270	9.60
17	T₂	1409	1270	9.60
18	T₂	1010	911	0.28
18	T₂	1010	911	0.28
18	T₂	1010	911	0.28
19	T₂	444	400	0.02
19	T₂	444	400	0.02
19	T₂	444	400	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37455.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 33762.5 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
0.14582	0.14582	0.14582

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	0.895	0.895	0.895
C3	-0.895	-0.895	0.895
C4	-0.895	0.895	-0.895
C5	0.895	-0.895	-0.895
H6	1.537	0.289	1.537
H7	1.537	1.537	0.289
H8	0.289	1.537	1.537
H9	-1.537	-1.537	0.289
H10	-0.289	-1.537	1.537
H11	-1.537	-0.289	1.537
H12	-1.537	0.289	-1.537
H13	-1.537	1.537	-0.289
H14	-0.289	1.537	-1.537
H15	1.537	-1.537	-0.289
H16	0.289	-1.537	-1.537
H17	1.537	-0.289	-1.537

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5498	1.5498	1.5498	1.5498	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923	2.1923
C2	1.5498		2.5308	2.5308	2.5308	1.0914	1.0914	1.0914	3.4915	2.7794	2.7794	3.4915	2.7794	2.7794	2.7794	3.4915	2.7794
C3	1.5498	2.5308		2.5308	2.5308	2.7794	3.4915	2.7794	1.0914	1.0914	1.0914	2.7794	2.7794	3.4915	2.7794	2.7794	3.4915
C4	1.5498	2.5308	2.5308		2.5308	3.4915	2.7794	2.7794	2.7794	3.4915	2.7794	1.0914	1.0914	1.0914	3.4915	2.7794	2.7794
C5	1.5498	2.5308	2.5308	2.5308		2.7794	2.7794	3.4915	2.7794	2.7794	3.4915	2.7794	3.4915	2.7794	1.0914	1.0914	1.0914
H6	2.1923	1.0914	2.7794	3.4915	2.7794		1.7645	1.7645	3.7862	2.5819	3.1273	4.3464	3.7862	3.7862	2.5819	3.7862	3.1273
H7	2.1923	1.0914	3.4915	2.7794	2.7794	1.7645		1.7645	4.3464	3.7862	3.7862	3.7862	3.1273	2.5819	3.1273	3.7862	2.5819
H8	2.1923	1.0914	2.7794	2.7794	3.4915	1.7645	1.7645		3.7862	3.1273	2.5819	3.7862	2.5819	3.1273	3.7862	4.3464	3.7862
H9	2.1923	3.4915	1.0914	2.7794	2.7794	3.7862	4.3464	3.7862		1.7645	1.7645	2.5819	3.1273	3.7862	3.1273	2.5819	3.7862
H10	2.1923	2.7794	1.0914	3.4915	2.7794	2.5819	3.7862	3.1273	1.7645		1.7645	3.7862	3.7862	4.3464	2.5819	3.1273	3.7862
H11	2.1923	2.7794	1.0914	2.7794	3.4915	3.1273	3.7862	2.5819	1.7645	1.7645		3.1273	2.5819	3.7862	3.7862	3.7862	4.3464
H12	2.1923	3.4915	2.7794	1.0914	2.7794	4.3464	3.7862	3.7862	2.5819	3.7862	3.1273		1.7645	1.7645	3.7862	2.5819	3.1273
H13	2.1923	2.7794	2.7794	1.0914	3.4915	3.7862	3.1273	2.5819	3.1273	3.7862	2.5819	1.7645		1.7645	4.3464	3.7862	3.7862
H14	2.1923	2.7794	3.4915	1.0914	2.7794	3.7862	2.5819	3.1273	3.7862	4.3464	3.7862	1.7645	1.7645		3.7862	3.1273	2.5819
H15	2.1923	2.7794	2.7794	3.4915	1.0914	2.5819	3.1273	3.7862	3.1273	2.5819	3.7862	3.7862	4.3464	3.7862		1.7645	1.7645
H16	2.1923	3.4915	2.7794	2.7794	1.0914	3.7862	3.7862	4.3464	2.5819	3.1273	3.7862	2.5819	3.7862	3.1273	1.7645		1.7645
H17	2.1923	2.7794	3.4915	2.7794	1.0914	3.1273	2.5819	3.7862	3.7862	3.7862	4.3464	3.1273	3.7862	2.5819	1.7645	1.7645

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	111.022	C1	C2	H7	111.022
C1	C2	H8	111.022	C1	C3	H9	111.022
C1	C3	H10	111.022	C1	C3	H11	111.022
C1	C4	H12	111.022	C1	C4	H13	111.022
C1	C4	H14	111.022	C1	C5	H15	111.022
C1	C5	H16	111.022	C1	C5	H17	111.022
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	107.877	H6	C2	H8	107.877
H7	C2	H8	107.877	H9	C3	H10	107.877
H9	C3	H11	107.877	H10	C3	H11	107.877
H12	C4	H13	107.877	H12	C4	H14	107.877
H13	C4	H14	107.877	H15	C5	H16	107.877
H15	C5	H17	107.877	H16	C5	H17	107.877

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.254
2	C	-0.389
3	C	-0.389
4	C	-0.389
5	C	-0.389
6	H	0.109
7	H	0.109
8	H	0.109
9	H	0.109
10	H	0.109
11	H	0.109
12	H	0.109
13	H	0.109
14	H	0.109
15	H	0.109
16	H	0.109
17	H	0.109

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	-35.591	0.000	0.000
y	0.000	-35.591	0.000
z	0.000	0.000	-35.591

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	7.516	0.000	0.000
y	0.000	7.516	0.000
z	0.000	0.000	7.516

<r²> (average value of r²) Å²

<r²>	118.335
(<r²>)^1/2	10.878

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-)