CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-197.716790
Energy at 298.15K	-197.729945
HF Energy	-197.716790
Nuclear repulsion energy	197.895103

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2982	2939	0.00
2	A₁	1414	1393	0.00
3	A₁	719	708	0.00
4	A₂	247	243	0.00
5	E	3045	3001	0.00
5	E	3045	3001	0.00
6	E	1470	1449	0.00
6	E	1470	1449	0.00
7	E	1078	1062	0.00
7	E	1078	1062	0.00
8	E	338	333	0.00
8	E	338	333	0.00
9	T₁	3043	3000	0.00
9	T₁	3043	3000	0.00
9	T₁	3043	3000	0.00
10	T₁	1464	1442	0.00
10	T₁	1464	1442	0.00
10	T₁	1464	1442	0.00
11	T₁	953	939	0.00
11	T₁	953	939	0.00
11	T₁	953	939	0.00
12	T₁	318	313	0.00
12	T₁	318	313	0.00
12	T₁	318	313	0.00
13	T₂	3049	3005	103.50
13	T₂	3049	3005	103.50
13	T₂	3049	3005	103.50
14	T₂	2973	2930	47.74
14	T₂	2973	2930	47.74
14	T₂	2973	2930	47.74
15	T₂	1500	1479	9.98
15	T₂	1500	1479	9.98
15	T₂	1500	1479	9.98
16	T₂	1373	1353	7.20
16	T₂	1373	1353	7.20
16	T₂	1373	1353	7.20
17	T₂	1251	1233	6.39
17	T₂	1251	1233	6.39
17	T₂	1251	1233	6.39
18	T₂	917	903	0.34
18	T₂	917	903	0.34
18	T₂	917	903	0.34
19	T₂	424	418	0.06
19	T₂	424	418	0.06
19	T₂	424	418	0.06

Unscaled Zero Point Vibrational Energy (zpe) 34507.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 34010.3 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 B97D3/TZVP

A	B	C
0.14750	0.14750	0.14750

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

Geometric Data calculated at B97D3/TZVP

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.888	0.888	0.888
C3	-0.888	-0.888	0.888
C4	-0.888	0.888	-0.888
C5	0.888	-0.888	-0.888
H6	1.533	0.279	1.533
H7	1.533	1.533	0.279
H8	0.279	1.533	1.533
H9	-1.533	-1.533	0.279
H10	-0.279	-1.533	1.533
H11	-1.533	-0.279	1.533
H12	-1.533	0.279	-1.533
H13	-1.533	1.533	-0.279
H14	-0.279	1.533	-1.533
H15	1.533	-1.533	-0.279
H16	0.279	-1.533	-1.533
H17	1.533	-0.279	-1.533

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5387	1.5387	1.5387	1.5387	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861	2.1861
C2	1.5387		2.5126	2.5126	2.5126	1.0967	1.0967	1.0967	3.4783	2.7644	2.7644	3.4783	2.7644	2.7644	2.7644	3.4783	2.7644
C3	1.5387	2.5126		2.5126	2.5126	2.7644	3.4783	2.7644	1.0967	1.0967	1.0967	2.7644	2.7644	3.4783	2.7644	2.7644	3.4783
C4	1.5387	2.5126	2.5126		2.5126	3.4783	2.7644	2.7644	2.7644	3.4783	2.7644	1.0967	1.0967	1.0967	3.4783	2.7644	2.7644
C5	1.5387	2.5126	2.5126	2.5126		2.7644	2.7644	3.4783	2.7644	2.7644	3.4783	2.7644	3.4783	2.7644	1.0967	1.0967	1.0967
H6	2.1861	1.0967	2.7644	3.4783	2.7644		1.7736	1.7736	3.7761	2.5627	3.1166	4.3364	3.7761	3.7761	2.5627	3.7761	3.1166
H7	2.1861	1.0967	3.4783	2.7644	2.7644	1.7736		1.7736	4.3364	3.7761	3.7761	3.7761	3.1166	2.5627	3.1166	3.7761	2.5627
H8	2.1861	1.0967	2.7644	2.7644	3.4783	1.7736	1.7736		3.7761	3.1166	2.5627	3.7761	2.5627	3.1166	3.7761	4.3364	3.7761
H9	2.1861	3.4783	1.0967	2.7644	2.7644	3.7761	4.3364	3.7761		1.7736	1.7736	2.5627	3.1166	3.7761	3.1166	2.5627	3.7761
H10	2.1861	2.7644	1.0967	3.4783	2.7644	2.5627	3.7761	3.1166	1.7736		1.7736	3.7761	3.7761	4.3364	2.5627	3.1166	3.7761
H11	2.1861	2.7644	1.0967	2.7644	3.4783	3.1166	3.7761	2.5627	1.7736	1.7736		3.1166	2.5627	3.7761	3.7761	3.7761	4.3364
H12	2.1861	3.4783	2.7644	1.0967	2.7644	4.3364	3.7761	3.7761	2.5627	3.7761	3.1166		1.7736	1.7736	3.7761	2.5627	3.1166
H13	2.1861	2.7644	2.7644	1.0967	3.4783	3.7761	3.1166	2.5627	3.1166	3.7761	2.5627	1.7736		1.7736	4.3364	3.7761	3.7761
H14	2.1861	2.7644	3.4783	1.0967	2.7644	3.7761	2.5627	3.1166	3.7761	4.3364	3.7761	1.7736	1.7736		3.7761	3.1166	2.5627
H15	2.1861	2.7644	2.7644	3.4783	1.0967	2.5627	3.1166	3.7761	3.1166	2.5627	3.7761	3.7761	4.3364	3.7761		1.7736	1.7736
H16	2.1861	3.4783	2.7644	2.7644	1.0967	3.7761	3.7761	4.3364	2.5627	3.1166	3.7761	2.5627	3.7761	3.1166	1.7736		1.7736
H17	2.1861	2.7644	3.4783	2.7644	1.0967	3.1166	2.5627	3.7761	3.7761	3.7761	4.3364	3.1166	3.7761	2.5627	1.7736	1.7736

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	110.982	C1	C2	H7	110.982
C1	C2	H8	110.982	C1	C3	H9	110.982
C1	C3	H10	110.982	C1	C3	H11	110.982
C1	C4	H12	110.982	C1	C4	H13	110.982
C1	C4	H14	110.982	C1	C5	H15	110.982
C1	C5	H16	110.982	C1	C5	H17	110.982
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	107.919	H6	C2	H8	107.919
H7	C2	H8	107.919	H9	C3	H10	107.919
H9	C3	H11	107.919	H10	C3	H11	107.919
H12	C4	H13	107.919	H12	C4	H14	107.919
H13	C4	H14	107.919	H15	C5	H16	107.919
H15	C5	H17	107.919	H16	C5	H17	107.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.061
2	C	-0.338
3	C	-0.338
4	C	-0.338
5	C	-0.338
6	H	0.107
7	H	0.107
8	H	0.107
9	H	0.107
10	H	0.107
11	H	0.107
12	H	0.107
13	H	0.107
14	H	0.107
15	H	0.107
16	H	0.107
17	H	0.107

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	-35.752	0.000	0.000
y	0.000	-35.752	0.000
z	0.000	0.000	-35.752

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	9.510	0.000	0.000
y	0.000	9.510	0.000
z	0.000	0.000	9.510

<r²> (average value of r²) Å²

<r²>	136.496
(<r²>)^1/2	11.683

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

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

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