CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G*

	hartrees
Energy at 0K	-196.669953
Energy at 298.15K	-196.683051
Nuclear repulsion energy	199.371278

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 LSDA/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2977	2921	0.00
2	A₁	1391	1365	0.00
3	A₁	754	740	0.00
4	A₂	260	256	0.00
5	E	3058	3001	0.00
5	E	3058	3001	0.00
6	E	1449	1422	0.00
6	E	1449	1422	0.00
7	E	1061	1041	0.00
7	E	1061	1041	0.00
8	E	331	325	0.00
8	E	331	325	0.00
9	T₁	3058	3000	0.00
9	T₁	3058	3000	0.00
9	T₁	3058	3000	0.00
10	T₁	1439	1412	0.00
10	T₁	1439	1412	0.00
10	T₁	1439	1412	0.00
11	T₁	933	916	0.00
11	T₁	933	916	0.00
11	T₁	933	916	0.00
12	T₁	330	323	0.00
12	T₁	330	323	0.00
12	T₁	330	323	0.00
13	T₂	3059	3002	58.72
13	T₂	3059	3002	58.72
13	T₂	3059	3002	58.72
14	T₂	2972	2917	29.60
14	T₂	2972	2917	29.60
14	T₂	2972	2917	29.60
15	T₂	1484	1456	13.05
15	T₂	1484	1456	13.05
15	T₂	1484	1456	13.05
16	T₂	1355	1330	20.94
16	T₂	1355	1330	20.94
16	T₂	1355	1330	20.94
17	T₂	1271	1248	2.96
17	T₂	1271	1248	2.96
17	T₂	1271	1248	2.96
18	T₂	947	929	2.27
18	T₂	947	929	2.27
18	T₂	947	929	2.27
19	T₂	409	402	0.01
19	T₂	409	402	0.01
19	T₂	409	402	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34474.9 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 33830.3 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 LSDA/6-31G*

A	B	C
0.15066	0.15066	0.15066

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

Geometric Data calculated at LSDA/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.876	0.876	0.876
C3	-0.876	-0.876	0.876
C4	-0.876	0.876	-0.876
C5	0.876	-0.876	-0.876
H6	1.527	0.263	1.527
H7	1.527	1.527	0.263
H8	0.263	1.527	1.527
H9	-1.527	-1.527	0.263
H10	-0.263	-1.527	1.527
H11	-1.527	-0.263	1.527
H12	-1.527	0.263	-1.527
H13	-1.527	1.527	-0.263
H14	-0.263	1.527	-1.527
H15	1.527	-1.527	-0.263
H16	0.263	-1.527	-1.527
H17	1.527	-0.263	-1.527

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5179	1.5179	1.5179	1.5179	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755	2.1755
C2	1.5179		2.4788	2.4788	2.4788	1.1056	1.1056	1.1056	3.4537	2.7384	2.7384	3.4537	2.7384	2.7384	2.7384	3.4537	2.7384
C3	1.5179	2.4788		2.4788	2.4788	2.7384	3.4537	2.7384	1.1056	1.1056	1.1056	2.7384	2.7384	3.4537	2.7384	2.7384	3.4537
C4	1.5179	2.4788	2.4788		2.4788	3.4537	2.7384	2.7384	2.7384	3.4537	2.7384	1.1056	1.1056	1.1056	3.4537	2.7384	2.7384
C5	1.5179	2.4788	2.4788	2.4788		2.7384	2.7384	3.4537	2.7384	2.7384	3.4537	2.7384	3.4537	2.7384	1.1056	1.1056	1.1056
H6	2.1755	1.1056	2.7384	3.4537	2.7384		1.7870	1.7870	3.7589	2.5321	3.0991	4.3191	3.7589	3.7589	2.5321	3.7589	3.0991
H7	2.1755	1.1056	3.4537	2.7384	2.7384	1.7870		1.7870	4.3191	3.7589	3.7589	3.7589	3.0991	2.5321	3.0991	3.7589	2.5321
H8	2.1755	1.1056	2.7384	2.7384	3.4537	1.7870	1.7870		3.7589	3.0991	2.5321	3.7589	2.5321	3.0991	3.7589	4.3191	3.7589
H9	2.1755	3.4537	1.1056	2.7384	2.7384	3.7589	4.3191	3.7589		1.7870	1.7870	2.5321	3.0991	3.7589	3.0991	2.5321	3.7589
H10	2.1755	2.7384	1.1056	3.4537	2.7384	2.5321	3.7589	3.0991	1.7870		1.7870	3.7589	3.7589	4.3191	2.5321	3.0991	3.7589
H11	2.1755	2.7384	1.1056	2.7384	3.4537	3.0991	3.7589	2.5321	1.7870	1.7870		3.0991	2.5321	3.7589	3.7589	3.7589	4.3191
H12	2.1755	3.4537	2.7384	1.1056	2.7384	4.3191	3.7589	3.7589	2.5321	3.7589	3.0991		1.7870	1.7870	3.7589	2.5321	3.0991
H13	2.1755	2.7384	2.7384	1.1056	3.4537	3.7589	3.0991	2.5321	3.0991	3.7589	2.5321	1.7870		1.7870	4.3191	3.7589	3.7589
H14	2.1755	2.7384	3.4537	1.1056	2.7384	3.7589	2.5321	3.0991	3.7589	4.3191	3.7589	1.7870	1.7870		3.7589	3.0991	2.5321
H15	2.1755	2.7384	2.7384	3.4537	1.1056	2.5321	3.0991	3.7589	3.0991	2.5321	3.7589	3.7589	4.3191	3.7589		1.7870	1.7870
H16	2.1755	3.4537	2.7384	2.7384	1.1056	3.7589	3.7589	4.3191	2.5321	3.0991	3.7589	2.5321	3.7589	3.0991	1.7870		1.7870
H17	2.1755	2.7384	3.4537	2.7384	1.1056	3.0991	2.5321	3.7589	3.7589	3.7589	4.3191	3.0991	3.7589	2.5321	1.7870	1.7870

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	111.067	C1	C2	H7	111.067
C1	C2	H8	111.067	C1	C3	H9	111.067
C1	C3	H10	111.067	C1	C3	H11	111.067
C1	C4	H12	111.067	C1	C4	H13	111.067
C1	C4	H14	111.067	C1	C5	H15	111.067
C1	C5	H16	111.067	C1	C5	H17	111.067
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	107.830	H6	C2	H8	107.830
H7	C2	H8	107.830	H9	C3	H10	107.830
H9	C3	H11	107.830	H10	C3	H11	107.830
H12	C4	H13	107.830	H12	C4	H14	107.830
H13	C4	H14	107.830	H15	C5	H16	107.830
H15	C5	H17	107.830	H16	C5	H17	107.830

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.103
2	C	-0.517
3	C	-0.517
4	C	-0.517
5	C	-0.517
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164
15	H	0.164
16	H	0.164
17	H	0.164

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	-34.937	0.000	0.000
y	0.000	-34.937	0.000
z	0.000	0.000	-34.937

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	8.282	0.000	0.000
y	0.000	8.282	0.000
z	0.000	0.000	8.282

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

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: LSDA/6-31G*

States and conformations

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