CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-197.767162
Energy at 298.15K	-197.780614
HF Energy	-197.767162
Nuclear repulsion energy	198.472863

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2905	0.00
2	A₁	1453	1389	0.00
3	A₁	746	713	0.00
4	A₂	280	268	0.00
5	E	3107	2972	0.00
5	E	3107	2972	0.00
6	E	1504	1439	0.00
6	E	1504	1439	0.00
7	E	1105	1057	0.00
7	E	1105	1057	0.00
8	E	351	335	0.00
8	E	351	335	0.00
9	T₁	3105	2970	0.00
9	T₁	3105	2970	0.00
9	T₁	3105	2970	0.00
10	T₁	1497	1432	0.00
10	T₁	1497	1432	0.00
10	T₁	1497	1432	0.00
11	T₁	984	941	0.00
11	T₁	984	941	0.00
11	T₁	984	941	0.00
12	T₁	346	331	0.00
12	T₁	346	331	0.00
12	T₁	346	331	0.00
13	T₂	3111	2976	92.07
13	T₂	3111	2976	92.07
13	T₂	3111	2976	92.07
14	T₂	3029	2897	40.91
14	T₂	3029	2897	40.91
14	T₂	3029	2897	40.91
15	T₂	1535	1468	12.69
15	T₂	1535	1468	12.69
15	T₂	1535	1468	12.69
16	T₂	1416	1354	14.11
16	T₂	1416	1354	14.11
16	T₂	1416	1354	14.11
17	T₂	1298	1241	4.77
17	T₂	1298	1241	4.77
17	T₂	1298	1241	4.77
18	T₂	954	912	0.63
18	T₂	954	912	0.63
18	T₂	954	912	0.63
19	T₂	440	421	0.07
19	T₂	440	421	0.07
19	T₂	440	421	0.07

Unscaled Zero Point Vibrational Energy (zpe) 35393.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33853.5 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 wB97X-D/6-311G**

A	B	C
0.14844	0.14844	0.14844

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.885	0.885	0.885
C3	-0.885	-0.885	0.885
C4	-0.885	0.885	-0.885
C5	0.885	-0.885	-0.885
H6	1.528	0.276	1.528
H7	1.528	1.528	0.276
H8	0.276	1.528	1.528
H9	-1.528	-1.528	0.276
H10	-0.276	-1.528	1.528
H11	-1.528	-0.276	1.528
H12	-1.528	0.276	-1.528
H13	-1.528	1.528	-0.276
H14	-0.276	1.528	-1.528
H15	1.528	-1.528	-0.276
H16	0.276	-1.528	-1.528
H17	1.528	-0.276	-1.528

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5331	1.5331	1.5331	1.5331	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789
C2	1.5331		2.5035	2.5035	2.5035	1.0946	1.0946	1.0946	3.4670	2.7545	2.7545	3.4670	2.7545	2.7545	2.7545	3.4670	2.7545
C3	1.5331	2.5035		2.5035	2.5035	2.7545	3.4670	2.7545	1.0946	1.0946	1.0946	2.7545	2.7545	3.4670	2.7545	2.7545	3.4670
C4	1.5331	2.5035	2.5035		2.5035	3.4670	2.7545	2.7545	2.7545	3.4670	2.7545	1.0946	1.0946	1.0946	3.4670	2.7545	2.7545
C5	1.5331	2.5035	2.5035	2.5035		2.7545	2.7545	3.4670	2.7545	2.7545	3.4670	2.7545	3.4670	2.7545	1.0946	1.0946	1.0946
H6	2.1789	1.0946	2.7545	3.4670	2.7545		1.7706	1.7706	3.7639	2.5521	3.1061	4.3227	3.7639	3.7639	2.5521	3.7639	3.1061
H7	2.1789	1.0946	3.4670	2.7545	2.7545	1.7706		1.7706	4.3227	3.7639	3.7639	3.7639	3.1061	2.5521	3.1061	3.7639	2.5521
H8	2.1789	1.0946	2.7545	2.7545	3.4670	1.7706	1.7706		3.7639	3.1061	2.5521	3.7639	2.5521	3.1061	3.7639	4.3227	3.7639
H9	2.1789	3.4670	1.0946	2.7545	2.7545	3.7639	4.3227	3.7639		1.7706	1.7706	2.5521	3.1061	3.7639	3.1061	2.5521	3.7639
H10	2.1789	2.7545	1.0946	3.4670	2.7545	2.5521	3.7639	3.1061	1.7706		1.7706	3.7639	3.7639	4.3227	2.5521	3.1061	3.7639
H11	2.1789	2.7545	1.0946	2.7545	3.4670	3.1061	3.7639	2.5521	1.7706	1.7706		3.1061	2.5521	3.7639	3.7639	3.7639	4.3227
H12	2.1789	3.4670	2.7545	1.0946	2.7545	4.3227	3.7639	3.7639	2.5521	3.7639	3.1061		1.7706	1.7706	3.7639	2.5521	3.1061
H13	2.1789	2.7545	2.7545	1.0946	3.4670	3.7639	3.1061	2.5521	3.1061	3.7639	2.5521	1.7706		1.7706	4.3227	3.7639	3.7639
H14	2.1789	2.7545	3.4670	1.0946	2.7545	3.7639	2.5521	3.1061	3.7639	4.3227	3.7639	1.7706	1.7706		3.7639	3.1061	2.5521
H15	2.1789	2.7545	2.7545	3.4670	1.0946	2.5521	3.1061	3.7639	3.1061	2.5521	3.7639	3.7639	4.3227	3.7639		1.7706	1.7706
H16	2.1789	3.4670	2.7545	2.7545	1.0946	3.7639	3.7639	4.3227	2.5521	3.1061	3.7639	2.5521	3.7639	3.1061	1.7706		1.7706
H17	2.1789	2.7545	3.4670	2.7545	1.0946	3.1061	2.5521	3.7639	3.7639	3.7639	4.3227	3.1061	3.7639	2.5521	1.7706	1.7706

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	110.938	C1	C2	H7	110.938
C1	C2	H8	110.938	C1	C3	H9	110.938
C1	C3	H10	110.938	C1	C3	H11	110.938
C1	C4	H12	110.938	C1	C4	H13	110.938
C1	C4	H14	110.938	C1	C5	H15	110.938
C1	C5	H16	110.938	C1	C5	H17	110.938
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	107.965	H6	C2	H8	107.965
H7	C2	H8	107.965	H9	C3	H10	107.965
H9	C3	H11	107.965	H10	C3	H11	107.965
H12	C4	H13	107.965	H12	C4	H14	107.965
H13	C4	H14	107.965	H15	C5	H16	107.965
H15	C5	H17	107.965	H16	C5	H17	107.965

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.274
2	C	-0.272
3	C	-0.272
4	C	-0.272
5	C	-0.272
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114
17	H	0.114

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	-35.436	0.000	0.000
y	0.000	-35.436	0.000
z	0.000	0.000	-35.436

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	8.812	0.000	0.000
y	0.000	8.812	0.000
z	0.000	0.000	8.812

<r²> (average value of r²) Å²

<r²>	135.595
(<r²>)^1/2	11.645

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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