CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-197.784415
Energy at 298.15K	-197.797988
HF Energy	-197.784415
Nuclear repulsion energy	198.900268

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2908	0.00
2	A₁	1461	1397	0.00
3	A₁	745	712	0.00
4	A₂	303	290	0.00
5	E	3110	2973	0.00
5	E	3110	2973	0.00
6	E	1511	1444	0.00
6	E	1511	1444	0.00
7	E	1115	1066	0.00
7	E	1115	1066	0.00
8	E	353	337	0.00
8	E	353	337	0.00
9	T₁	3108	2971	0.00
9	T₁	3108	2971	0.00
9	T₁	3108	2971	0.00
10	T₁	1505	1438	0.00
10	T₁	1505	1438	0.00
10	T₁	1505	1438	0.00
11	T₁	994	950	0.00
11	T₁	994	950	0.00
11	T₁	994	950	0.00
12	T₁	363	347	0.00
12	T₁	363	347	0.00
12	T₁	363	347	0.00
13	T₂	3113	2976	85.93
13	T₂	3113	2976	85.93
13	T₂	3113	2976	85.93
14	T₂	3034	2901	40.47
14	T₂	3034	2901	40.47
14	T₂	3034	2901	40.47
15	T₂	1541	1473	11.38
15	T₂	1541	1473	11.38
15	T₂	1541	1473	11.38
16	T₂	1423	1361	11.96
16	T₂	1423	1361	11.96
16	T₂	1423	1361	11.96
17	T₂	1303	1245	4.68
17	T₂	1303	1245	4.68
17	T₂	1303	1245	4.68
18	T₂	957	915	0.44
18	T₂	957	915	0.44
18	T₂	957	915	0.44
19	T₂	444	425	0.07
19	T₂	444	425	0.07
19	T₂	444	425	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35537.9 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 33974.2 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 wB97X-D/cc-pVTZ

A	B	C
0.14905	0.14905	0.14905

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.883	0.883	0.883
C3	-0.883	-0.883	0.883
C4	-0.883	0.883	-0.883
C5	0.883	-0.883	-0.883
H6	1.524	0.275	1.524
H7	1.524	1.524	0.275
H8	0.275	1.524	1.524
H9	-1.524	-1.524	0.275
H10	-0.275	-1.524	1.524
H11	-1.524	-0.275	1.524
H12	-1.524	0.275	-1.524
H13	-1.524	1.524	-0.275
H14	-0.275	1.524	-1.524
H15	1.524	-1.524	-0.275
H16	0.275	-1.524	-1.524
H17	1.524	-0.275	-1.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5297	1.5297	1.5297	1.5297	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	1.5297		2.4981	2.4981	2.4981	1.0917	1.0917	1.0917	3.4587	2.7477	2.7477	3.4587	2.7477	2.7477	2.7477	3.4587	2.7477
C3	1.5297	2.4981		2.4981	2.4981	2.7477	3.4587	2.7477	1.0917	1.0917	1.0917	2.7477	2.7477	3.4587	2.7477	2.7477	3.4587
C4	1.5297	2.4981	2.4981		2.4981	3.4587	2.7477	2.7477	2.7477	3.4587	2.7477	1.0917	1.0917	1.0917	3.4587	2.7477	2.7477
C5	1.5297	2.4981	2.4981	2.4981		2.7477	2.7477	3.4587	2.7477	2.7477	3.4587	2.7477	3.4587	2.7477	1.0917	1.0917	1.0917
H6	2.1734	1.0917	2.7477	3.4587	2.7477		1.7664	1.7664	3.7543	2.5453	3.0982	4.3117	3.7543	3.7543	2.5453	3.7543	3.0982
H7	2.1734	1.0917	3.4587	2.7477	2.7477	1.7664		1.7664	4.3117	3.7543	3.7543	3.7543	3.0982	2.5453	3.0982	3.7543	2.5453
H8	2.1734	1.0917	2.7477	2.7477	3.4587	1.7664	1.7664		3.7543	3.0982	2.5453	3.7543	2.5453	3.0982	3.7543	4.3117	3.7543
H9	2.1734	3.4587	1.0917	2.7477	2.7477	3.7543	4.3117	3.7543		1.7664	1.7664	2.5453	3.0982	3.7543	3.0982	2.5453	3.7543
H10	2.1734	2.7477	1.0917	3.4587	2.7477	2.5453	3.7543	3.0982	1.7664		1.7664	3.7543	3.7543	4.3117	2.5453	3.0982	3.7543
H11	2.1734	2.7477	1.0917	2.7477	3.4587	3.0982	3.7543	2.5453	1.7664	1.7664		3.0982	2.5453	3.7543	3.7543	3.7543	4.3117
H12	2.1734	3.4587	2.7477	1.0917	2.7477	4.3117	3.7543	3.7543	2.5453	3.7543	3.0982		1.7664	1.7664	3.7543	2.5453	3.0982
H13	2.1734	2.7477	2.7477	1.0917	3.4587	3.7543	3.0982	2.5453	3.0982	3.7543	2.5453	1.7664		1.7664	4.3117	3.7543	3.7543
H14	2.1734	2.7477	3.4587	1.0917	2.7477	3.7543	2.5453	3.0982	3.7543	4.3117	3.7543	1.7664	1.7664		3.7543	3.0982	2.5453
H15	2.1734	2.7477	2.7477	3.4587	1.0917	2.5453	3.0982	3.7543	3.0982	2.5453	3.7543	3.7543	4.3117	3.7543		1.7664	1.7664
H16	2.1734	3.4587	2.7477	2.7477	1.0917	3.7543	3.7543	4.3117	2.5453	3.0982	3.7543	2.5453	3.7543	3.0982	1.7664		1.7664
H17	2.1734	2.7477	3.4587	2.7477	1.0917	3.0982	2.5453	3.7543	3.7543	3.7543	4.3117	3.0982	3.7543	2.5453	1.7664	1.7664

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	110.903	C1	C2	H7	110.903
C1	C2	H8	110.903	C1	C3	H9	110.903
C1	C3	H10	110.903	C1	C3	H11	110.903
C1	C4	H12	110.903	C1	C4	H13	110.903
C1	C4	H14	110.903	C1	C5	H15	110.903
C1	C5	H16	110.903	C1	C5	H17	110.903
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	108.002	H6	C2	H8	108.002
H7	C2	H8	108.002	H9	C3	H10	108.002
H9	C3	H11	108.002	H10	C3	H11	108.002
H12	C4	H13	108.002	H12	C4	H14	108.002
H13	C4	H14	108.002	H15	C5	H16	108.002
H15	C5	H17	108.002	H16	C5	H17	108.002

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	-0.302
3	C	-0.302
4	C	-0.302
5	C	-0.302
6	H	0.097
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.097
16	H	0.097
17	H	0.097

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	-35.363	0.000	0.000
y	0.000	-35.363	0.000
z	0.000	0.000	-35.363

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	9.195	0.000	0.000
y	0.000	9.195	0.000
z	0.000	0.000	9.195

<r²> (average value of r²) Å²

<r²>	135.068
(<r²>)^1/2	11.622

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

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