CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.785929
Energy at 298.15K	-197.799525
HF Energy	-197.785929
Nuclear repulsion energy	198.922941

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2908	0.00
2	A₁	1459	1396	0.00
3	A₁	745	713	0.00
4	A₂	307	293	0.00
5	E	3108	2973	0.00
5	E	3108	2973	0.00
6	E	1509	1443	0.00
6	E	1509	1443	0.00
7	E	1115	1067	0.00
7	E	1115	1067	0.00
8	E	354	338	0.00
8	E	354	338	0.00
9	T₁	3106	2971	0.00
9	T₁	3106	2971	0.00
9	T₁	3106	2971	0.00
10	T₁	1503	1437	0.00
10	T₁	1503	1437	0.00
10	T₁	1503	1437	0.00
11	T₁	995	952	0.00
11	T₁	995	952	0.00
11	T₁	995	952	0.00
12	T₁	366	350	0.00
12	T₁	366	350	0.00
12	T₁	366	350	0.00
13	T₂	3111	2976	85.20
13	T₂	3111	2976	85.20
13	T₂	3111	2976	85.20
14	T₂	3032	2901	40.38
14	T₂	3032	2901	40.38
14	T₂	3032	2901	40.38
15	T₂	1539	1472	11.94
15	T₂	1539	1472	11.94
15	T₂	1539	1472	11.94
16	T₂	1422	1360	12.18
16	T₂	1422	1360	12.18
16	T₂	1422	1360	12.18
17	T₂	1302	1246	4.53
17	T₂	1302	1246	4.53
17	T₂	1302	1246	4.53
18	T₂	957	916	0.43
18	T₂	957	916	0.43
18	T₂	957	916	0.43
19	T₂	445	426	0.06
19	T₂	445	426	0.06
19	T₂	445	426	0.06

Unscaled Zero Point Vibrational Energy (zpe) 35527.7 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33985.8 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/aug-cc-pVTZ

A	B	C
0.14909	0.14909	0.14909

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

Geometric Data calculated at wB97X-D/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	0.883	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		1.5295	1.5295	1.5295	1.5295	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730
C2	1.5295		2.4977	2.4977	2.4977	1.0917	1.0917	1.0917	3.4582	2.7472	2.7472	3.4582	2.7472	2.7472	2.7472	3.4582	2.7472
C3	1.5295	2.4977		2.4977	2.4977	2.7472	3.4582	2.7472	1.0917	1.0917	1.0917	2.7472	2.7472	3.4582	2.7472	2.7472	3.4582
C4	1.5295	2.4977	2.4977		2.4977	3.4582	2.7472	2.7472	2.7472	3.4582	2.7472	1.0917	1.0917	1.0917	3.4582	2.7472	2.7472
C5	1.5295	2.4977	2.4977	2.4977		2.7472	2.7472	3.4582	2.7472	2.7472	3.4582	2.7472	3.4582	2.7472	1.0917	1.0917	1.0917
H6	2.1730	1.0917	2.7472	3.4582	2.7472		1.7665	1.7665	3.7537	2.5446	3.0976	4.3111	3.7537	3.7537	2.5446	3.7537	3.0976
H7	2.1730	1.0917	3.4582	2.7472	2.7472	1.7665		1.7665	4.3111	3.7537	3.7537	3.7537	3.0976	2.5446	3.0976	3.7537	2.5446
H8	2.1730	1.0917	2.7472	2.7472	3.4582	1.7665	1.7665		3.7537	3.0976	2.5446	3.7537	2.5446	3.0976	3.7537	4.3111	3.7537
H9	2.1730	3.4582	1.0917	2.7472	2.7472	3.7537	4.3111	3.7537		1.7665	1.7665	2.5446	3.0976	3.7537	3.0976	2.5446	3.7537
H10	2.1730	2.7472	1.0917	3.4582	2.7472	2.5446	3.7537	3.0976	1.7665		1.7665	3.7537	3.7537	4.3111	2.5446	3.0976	3.7537
H11	2.1730	2.7472	1.0917	2.7472	3.4582	3.0976	3.7537	2.5446	1.7665	1.7665		3.0976	2.5446	3.7537	3.7537	3.7537	4.3111
H12	2.1730	3.4582	2.7472	1.0917	2.7472	4.3111	3.7537	3.7537	2.5446	3.7537	3.0976		1.7665	1.7665	3.7537	2.5446	3.0976
H13	2.1730	2.7472	2.7472	1.0917	3.4582	3.7537	3.0976	2.5446	3.0976	3.7537	2.5446	1.7665		1.7665	4.3111	3.7537	3.7537
H14	2.1730	2.7472	3.4582	1.0917	2.7472	3.7537	2.5446	3.0976	3.7537	4.3111	3.7537	1.7665	1.7665		3.7537	3.0976	2.5446
H15	2.1730	2.7472	2.7472	3.4582	1.0917	2.5446	3.0976	3.7537	3.0976	2.5446	3.7537	3.7537	4.3111	3.7537		1.7665	1.7665
H16	2.1730	3.4582	2.7472	2.7472	1.0917	3.7537	3.7537	4.3111	2.5446	3.0976	3.7537	2.5446	3.7537	3.0976	1.7665		1.7665
H17	2.1730	2.7472	3.4582	2.7472	1.0917	3.0976	2.5446	3.7537	3.7537	3.7537	4.3111	3.0976	3.7537	2.5446	1.7665	1.7665

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	110.893	C1	C2	H7	110.893
C1	C2	H8	110.893	C1	C3	H9	110.893
C1	C3	H10	110.893	C1	C3	H11	110.893
C1	C4	H12	110.893	C1	C4	H13	110.893
C1	C4	H14	110.893	C1	C5	H15	110.893
C1	C5	H16	110.893	C1	C5	H17	110.893
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	108.013	H6	C2	H8	108.013
H7	C2	H8	108.013	H9	C3	H10	108.013
H9	C3	H11	108.013	H10	C3	H11	108.013
H12	C4	H13	108.013	H12	C4	H14	108.013
H13	C4	H14	108.013	H15	C5	H16	108.013
H15	C5	H17	108.013	H16	C5	H17	108.013

Electronic energy levels

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

Number	Element	Mulliken
1	C	2.102
2	C	-1.323
3	C	-1.323
4	C	-1.323
5	C	-1.323
6	H	0.266
7	H	0.266
8	H	0.266
9	H	0.266
10	H	0.266
11	H	0.266
12	H	0.266
13	H	0.266
14	H	0.266
15	H	0.266
16	H	0.266
17	H	0.266

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	-35.425	0.000	0.000
y	0.000	-35.425	0.000
z	0.000	0.000	-35.425

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	9.550	0.000	0.000
y	0.000	9.550	0.000
z	0.000	0.000	9.550

<r²> (average value of r²) Å²

<r²>	135.076
(<r²>)^1/2	11.622

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

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

States and conformations

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