CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-197.703284
Energy at 298.15K
Nuclear repulsion energy	196.880702

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2956	2947	0.00
2	A₁	1404	1400	0.00
3	A₁	701	699	0.00
4	A₂	248	247	0.00
5	E	3004	2995	0.00
5	E	3004	2995	0.00
6	E	1463	1459	0.00
6	E	1463	1459	0.00
7	E	1068	1065	0.00
7	E	1068	1065	0.00
8	E	330	329	0.00
8	E	330	329	0.00
9	T₁	3003	2994	0.00
9	T₁	3003	2994	0.00
9	T₁	3003	2994	0.00
10	T₁	1456	1452	0.00
10	T₁	1456	1452	0.00
10	T₁	1456	1452	0.00
11	T₁	946	943	0.00
11	T₁	946	943	0.00
11	T₁	946	943	0.00
12	T₁	308	307	0.00
12	T₁	308	307	0.00
12	T₁	308	307	0.00
13	T₂	3008	2999	96.16
13	T₂	3008	2999	96.16
13	T₂	3008	2999	96.16
14	T₂	2947	2938	43.52
14	T₂	2947	2938	43.52
14	T₂	2947	2938	43.52
15	T₂	1489	1485	8.93
15	T₂	1489	1485	8.93
15	T₂	1489	1485	8.93
16	T₂	1366	1362	5.32
16	T₂	1366	1362	5.32
16	T₂	1366	1362	5.32
17	T₂	1231	1228	6.04
17	T₂	1231	1228	6.04
17	T₂	1231	1228	6.04
18	T₂	896	893	0.20
18	T₂	896	893	0.20
18	T₂	896	893	0.20
19	T₂	417	415	0.04
19	T₂	417	415	0.04
19	T₂	417	415	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34120.0 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 34017.6 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 BLYP/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/cc-pVTZ Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.894	0.894	0.894
C3	-0.894	-0.894	0.894
C4	-0.894	0.894	-0.894
C5	0.894	-0.894	-0.894
H6	1.541	0.286	1.541
H7	1.541	1.541	0.286
H8	0.286	1.541	1.541
H9	-1.541	-1.541	0.286
H10	-0.286	-1.541	1.541
H11	-1.541	-0.286	1.541
H12	-1.541	0.286	-1.541
H13	-1.541	1.541	-0.286
H14	-0.286	1.541	-1.541
H15	1.541	-1.541	-0.286
H16	0.286	-1.541	-1.541
H17	1.541	-0.286	-1.541

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5483	1.5483	1.5483	1.5483	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978	2.1978
C2	1.5483		2.5283	2.5283	2.5283	1.0982	1.0982	1.0982	3.4964	2.7819	2.7819	3.4964	2.7819	2.7819	2.7819	3.4964	2.7819
C3	1.5483	2.5283		2.5283	2.5283	2.7819	3.4964	2.7819	1.0982	1.0982	1.0982	2.7819	2.7819	3.4964	2.7819	2.7819	3.4964
C4	1.5483	2.5283	2.5283		2.5283	3.4964	2.7819	2.7819	2.7819	3.4964	2.7819	1.0982	1.0982	1.0982	3.4964	2.7819	2.7819
C5	1.5483	2.5283	2.5283	2.5283		2.7819	2.7819	3.4964	2.7819	2.7819	3.4964	2.7819	3.4964	2.7819	1.0982	1.0982	1.0982
H6	2.1978	1.0982	2.7819	3.4964	2.7819		1.7741	1.7741	3.7958	2.5840	3.1344	4.3580	3.7958	3.7958	2.5840	3.7958	3.1344
H7	2.1978	1.0982	3.4964	2.7819	2.7819	1.7741		1.7741	4.3580	3.7958	3.7958	3.7958	3.1344	2.5840	3.1344	3.7958	2.5840
H8	2.1978	1.0982	2.7819	2.7819	3.4964	1.7741	1.7741		3.7958	3.1344	2.5840	3.7958	2.5840	3.1344	3.7958	4.3580	3.7958
H9	2.1978	3.4964	1.0982	2.7819	2.7819	3.7958	4.3580	3.7958		1.7741	1.7741	2.5840	3.1344	3.7958	3.1344	2.5840	3.7958
H10	2.1978	2.7819	1.0982	3.4964	2.7819	2.5840	3.7958	3.1344	1.7741		1.7741	3.7958	3.7958	4.3580	2.5840	3.1344	3.7958
H11	2.1978	2.7819	1.0982	2.7819	3.4964	3.1344	3.7958	2.5840	1.7741	1.7741		3.1344	2.5840	3.7958	3.7958	3.7958	4.3580
H12	2.1978	3.4964	2.7819	1.0982	2.7819	4.3580	3.7958	3.7958	2.5840	3.7958	3.1344		1.7741	1.7741	3.7958	2.5840	3.1344
H13	2.1978	2.7819	2.7819	1.0982	3.4964	3.7958	3.1344	2.5840	3.1344	3.7958	2.5840	1.7741		1.7741	4.3580	3.7958	3.7958
H14	2.1978	2.7819	3.4964	1.0982	2.7819	3.7958	2.5840	3.1344	3.7958	4.3580	3.7958	1.7741	1.7741		3.7958	3.1344	2.5840
H15	2.1978	2.7819	2.7819	3.4964	1.0982	2.5840	3.1344	3.7958	3.1344	2.5840	3.7958	3.7958	4.3580	3.7958		1.7741	1.7741
H16	2.1978	3.4964	2.7819	2.7819	1.0982	3.7958	3.7958	4.3580	2.5840	3.1344	3.7958	2.5840	3.7958	3.1344	1.7741		1.7741
H17	2.1978	2.7819	3.4964	2.7819	1.0982	3.1344	2.5840	3.7958	3.7958	3.7958	4.3580	3.1344	3.7958	2.5840	1.7741	1.7741

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	111.147	C1	C2	H7	111.147
C1	C2	H8	111.147	C1	C3	H9	111.147
C1	C3	H10	111.147	C1	C3	H11	111.147
C1	C4	H12	111.147	C1	C4	H13	111.147
C1	C4	H14	111.147	C1	C5	H15	111.147
C1	C5	H16	111.147	C1	C5	H17	111.147
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	107.745	H6	C2	H8	107.745
H7	C2	H8	107.745	H9	C3	H10	107.745
H9	C3	H11	107.745	H10	C3	H11	107.745
H12	C4	H13	107.745	H12	C4	H14	107.745
H13	C4	H14	107.745	H15	C5	H16	107.745
H15	C5	H17	107.745	H16	C5	H17	107.745

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.170
2	C	-0.271
3	C	-0.271
4	C	-0.271
5	C	-0.271
6	H	0.076
7	H	0.076
8	H	0.076
9	H	0.076
10	H	0.076
11	H	0.076
12	H	0.076
13	H	0.076
14	H	0.076
15	H	0.076
16	H	0.076
17	H	0.076

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	-36.239	0.000	0.000
y	0.000	-36.239	0.000
z	0.000	0.000	-36.239

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	138.127
(<r²>)^1/2	11.753

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

using model chemistry: BLYP/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: BLYP/cc-pVTZ

States and conformations

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