CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-35.447610
Energy at 298.15K	-35.460727
Nuclear repulsion energy	113.799072

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2980	2904	0.00
2	A₁	1448	1411	0.00
3	A₁	714	696	0.00
4	A₂	234	228	0.00
5	E	3055	2978	0.00
5	E	3055	2978	0.00
6	E	1516	1478	0.00
6	E	1516	1478	0.00
7	E	1095	1067	0.00
7	E	1095	1067	0.00
8	E	329	321	0.00
8	E	329	321	0.00
9	T₁	3053	2975	0.00
9	T₁	3053	2975	0.00
9	T₁	3053	2975	0.00
10	T₁	1509	1470	0.00
10	T₁	1509	1470	0.00
10	T₁	1509	1470	0.00
11	T₁	972	947	0.00
11	T₁	972	947	0.00
11	T₁	972	947	0.00
12	T₁	300	293	0.00
12	T₁	300	293	0.00
12	T₁	300	293	0.00
13	T₂	3064	2986	142.82
13	T₂	3064	2986	142.82
13	T₂	3064	2986	142.82
14	T₂	2968	2893	58.85
14	T₂	2968	2893	58.85
14	T₂	2968	2893	58.85
15	T₂	1540	1501	12.49
15	T₂	1540	1501	12.49
15	T₂	1540	1501	12.49
16	T₂	1416	1379	12.26
16	T₂	1416	1379	12.26
16	T₂	1416	1379	12.26
17	T₂	1282	1249	8.47
17	T₂	1282	1249	8.47
17	T₂	1282	1249	8.47
18	T₂	932	909	0.41
18	T₂	932	909	0.41
18	T₂	932	909	0.41
19	T₂	419	408	0.01
19	T₂	419	408	0.01
19	T₂	419	408	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34867.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33978.1 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 B3LYP/CEP-121G

A	B	C
0.14413	0.14413	0.14413

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.900	0.900	0.900
C3	-0.900	-0.900	0.900
C4	-0.900	0.900	-0.900
C5	0.900	-0.900	-0.900
H6	1.547	0.289	1.547
H7	1.547	1.547	0.289
H8	0.289	1.547	1.547
H9	-1.547	-1.547	0.289
H10	-0.289	-1.547	1.547
H11	-1.547	-0.289	1.547
H12	-1.547	0.289	-1.547
H13	-1.547	1.547	-0.289
H14	-0.289	1.547	-1.547
H15	1.547	-1.547	-0.289
H16	0.289	-1.547	-1.547
H17	1.547	-0.289	-1.547

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5584	1.5584	1.5584	1.5584	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061	2.2061
C2	1.5584		2.5449	2.5449	2.5449	1.0998	1.0998	1.0998	3.5130	2.7957	2.7957	3.5130	2.7957	2.7957	2.7957	3.5130	2.7957
C3	1.5584	2.5449		2.5449	2.5449	2.7957	3.5130	2.7957	1.0998	1.0998	1.0998	2.7957	2.7957	3.5130	2.7957	2.7957	3.5130
C4	1.5584	2.5449	2.5449		2.5449	3.5130	2.7957	2.7957	2.7957	3.5130	2.7957	1.0998	1.0998	1.0998	3.5130	2.7957	2.7957
C5	1.5584	2.5449	2.5449	2.5449		2.7957	2.7957	3.5130	2.7957	2.7957	3.5130	2.7957	3.5130	2.7957	1.0998	1.0998	1.0998
H6	2.2061	1.0998	2.7957	3.5130	2.7957		1.7782	1.7782	3.8102	2.5960	3.1466	4.3742	3.8102	3.8102	2.5960	3.8102	3.1466
H7	2.2061	1.0998	3.5130	2.7957	2.7957	1.7782		1.7782	4.3742	3.8102	3.8102	3.8102	3.1466	2.5960	3.1466	3.8102	2.5960
H8	2.2061	1.0998	2.7957	2.7957	3.5130	1.7782	1.7782		3.8102	3.1466	2.5960	3.8102	2.5960	3.1466	3.8102	4.3742	3.8102
H9	2.2061	3.5130	1.0998	2.7957	2.7957	3.8102	4.3742	3.8102		1.7782	1.7782	2.5960	3.1466	3.8102	3.1466	2.5960	3.8102
H10	2.2061	2.7957	1.0998	3.5130	2.7957	2.5960	3.8102	3.1466	1.7782		1.7782	3.8102	3.8102	4.3742	2.5960	3.1466	3.8102
H11	2.2061	2.7957	1.0998	2.7957	3.5130	3.1466	3.8102	2.5960	1.7782	1.7782		3.1466	2.5960	3.8102	3.8102	3.8102	4.3742
H12	2.2061	3.5130	2.7957	1.0998	2.7957	4.3742	3.8102	3.8102	2.5960	3.8102	3.1466		1.7782	1.7782	3.8102	2.5960	3.1466
H13	2.2061	2.7957	2.7957	1.0998	3.5130	3.8102	3.1466	2.5960	3.1466	3.8102	2.5960	1.7782		1.7782	4.3742	3.8102	3.8102
H14	2.2061	2.7957	3.5130	1.0998	2.7957	3.8102	2.5960	3.1466	3.8102	4.3742	3.8102	1.7782	1.7782		3.8102	3.1466	2.5960
H15	2.2061	2.7957	2.7957	3.5130	1.0998	2.5960	3.1466	3.8102	3.1466	2.5960	3.8102	3.8102	4.3742	3.8102		1.7782	1.7782
H16	2.2061	3.5130	2.7957	2.7957	1.0998	3.8102	3.8102	4.3742	2.5960	3.1466	3.8102	2.5960	3.8102	3.1466	1.7782		1.7782
H17	2.2061	2.7957	3.5130	2.7957	1.0998	3.1466	2.5960	3.8102	3.8102	3.8102	4.3742	3.1466	3.8102	2.5960	1.7782	1.7782

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	111.007	C1	C2	H7	111.007
C1	C2	H8	111.007	C1	C3	H9	111.007
C1	C3	H10	111.007	C1	C3	H11	111.007
C1	C4	H12	111.007	C1	C4	H13	111.007
C1	C4	H14	111.007	C1	C5	H15	111.007
C1	C5	H16	111.007	C1	C5	H17	111.007
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	107.892	H6	C2	H8	107.892
H7	C2	H8	107.892	H9	C3	H10	107.892
H9	C3	H11	107.892	H10	C3	H11	107.892
H12	C4	H13	107.892	H12	C4	H14	107.892
H13	C4	H14	107.892	H15	C5	H16	107.892
H15	C5	H17	107.892	H16	C5	H17	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.339
2	C	-0.503
3	C	-0.503
4	C	-0.503
5	C	-0.503
6	H	0.139
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139
17	H	0.139

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	-35.829	0.000	0.000
y	0.000	-35.829	0.000
z	0.000	0.000	-35.829

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	9.070	0.000	0.000
y	0.000	9.070	0.000
z	0.000	0.000	9.070

<r²> (average value of r²) Å²

<r²>	119.642
(<r²>)^1/2	10.938

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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