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	-196.622273
Energy at 298.15K	-196.635464
Nuclear repulsion energy	198.765723

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	2973	2912	0.00
2	A₁	1407	1378	0.00
3	A₁	755	740	0.00
4	A₂	263	257	0.00
5	E	3065	3002	0.00
5	E	3065	3002	0.00
6	E	1469	1440	0.00
6	E	1469	1440	0.00
7	E	1076	1054	0.00
7	E	1076	1054	0.00
8	E	336	330	0.00
8	E	336	330	0.00
9	T₁	3063	3000	0.00
9	T₁	3063	3000	0.00
9	T₁	3063	3000	0.00
10	T₁	1458	1428	0.00
10	T₁	1458	1428	0.00
10	T₁	1458	1428	0.00
11	T₁	954	935	0.00
11	T₁	954	935	0.00
11	T₁	954	935	0.00
12	T₁	326	319	0.00
12	T₁	326	319	0.00
12	T₁	326	319	0.00
13	T₂	3066	3004	66.48
13	T₂	3066	3004	66.48
13	T₂	3066	3004	66.48
14	T₂	2968	2908	34.69
14	T₂	2968	2908	34.69
14	T₂	2968	2908	34.69
15	T₂	1498	1468	18.05
15	T₂	1498	1468	18.05
15	T₂	1498	1468	18.05
16	T₂	1373	1345	25.92
16	T₂	1373	1345	25.92
16	T₂	1373	1345	25.92
17	T₂	1288	1261	7.82
17	T₂	1288	1261	7.82
17	T₂	1288	1261	7.82
18	T₂	953	933	2.37
18	T₂	953	933	2.37
18	T₂	953	933	2.37
19	T₂	419	410	0.00
19	T₂	419	410	0.00
19	T₂	419	410	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34691.5 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 33987.3 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
0.14960	0.14960	0.14960

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	0.880	0.880	0.880
C3	-0.880	-0.880	0.880
C4	-0.880	0.880	-0.880
C5	0.880	-0.880	-0.880
H6	1.530	0.264	1.530
H7	1.530	1.530	0.264
H8	0.264	1.530	1.530
H9	-1.530	-1.530	0.264
H10	-0.264	-1.530	1.530
H11	-1.530	-0.264	1.530
H12	-1.530	0.264	-1.530
H13	-1.530	1.530	-0.264
H14	-0.264	1.530	-1.530
H15	1.530	-1.530	-0.264
H16	0.264	-1.530	-1.530
H17	1.530	-0.264	-1.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5247	1.5247	1.5247	1.5247	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793	2.1793
C2	1.5247		2.4899	2.4899	2.4899	1.1062	1.1062	1.1062	3.4636	2.7456	2.7456	3.4636	2.7456	2.7456	2.7456	3.4636	2.7456
C3	1.5247	2.4899		2.4899	2.4899	2.7456	3.4636	2.7456	1.1062	1.1062	1.1062	2.7456	2.7456	3.4636	2.7456	2.7456	3.4636
C4	1.5247	2.4899	2.4899		2.4899	3.4636	2.7456	2.7456	2.7456	3.4636	2.7456	1.1062	1.1062	1.1062	3.4636	2.7456	2.7456
C5	1.5247	2.4899	2.4899	2.4899		2.7456	2.7456	3.4636	2.7456	2.7456	3.4636	2.7456	3.4636	2.7456	1.1062	1.1062	1.1062
H6	2.1793	1.1062	2.7456	3.4636	2.7456		1.7905	1.7905	3.7655	2.5362	3.1045	4.3266	3.7655	3.7655	2.5362	3.7655	3.1045
H7	2.1793	1.1062	3.4636	2.7456	2.7456	1.7905		1.7905	4.3266	3.7655	3.7655	3.7655	3.1045	2.5362	3.1045	3.7655	2.5362
H8	2.1793	1.1062	2.7456	2.7456	3.4636	1.7905	1.7905		3.7655	3.1045	2.5362	3.7655	2.5362	3.1045	3.7655	4.3266	3.7655
H9	2.1793	3.4636	1.1062	2.7456	2.7456	3.7655	4.3266	3.7655		1.7905	1.7905	2.5362	3.1045	3.7655	3.1045	2.5362	3.7655
H10	2.1793	2.7456	1.1062	3.4636	2.7456	2.5362	3.7655	3.1045	1.7905		1.7905	3.7655	3.7655	4.3266	2.5362	3.1045	3.7655
H11	2.1793	2.7456	1.1062	2.7456	3.4636	3.1045	3.7655	2.5362	1.7905	1.7905		3.1045	2.5362	3.7655	3.7655	3.7655	4.3266
H12	2.1793	3.4636	2.7456	1.1062	2.7456	4.3266	3.7655	3.7655	2.5362	3.7655	3.1045		1.7905	1.7905	3.7655	2.5362	3.1045
H13	2.1793	2.7456	2.7456	1.1062	3.4636	3.7655	3.1045	2.5362	3.1045	3.7655	2.5362	1.7905		1.7905	4.3266	3.7655	3.7655
H14	2.1793	2.7456	3.4636	1.1062	2.7456	3.7655	2.5362	3.1045	3.7655	4.3266	3.7655	1.7905	1.7905		3.7655	3.1045	2.5362
H15	2.1793	2.7456	2.7456	3.4636	1.1062	2.5362	3.1045	3.7655	3.1045	2.5362	3.7655	3.7655	4.3266	3.7655		1.7905	1.7905
H16	2.1793	3.4636	2.7456	2.7456	1.1062	3.7655	3.7655	4.3266	2.5362	3.1045	3.7655	2.5362	3.7655	3.1045	1.7905		1.7905
H17	2.1793	2.7456	3.4636	2.7456	1.1062	3.1045	2.5362	3.7655	3.7655	3.7655	4.3266	3.1045	3.7655	2.5362	1.7905	1.7905

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	110.855	C1	C2	H7	110.855
C1	C2	H8	110.855	C1	C3	H9	110.855
C1	C3	H10	110.855	C1	C3	H11	110.855
C1	C4	H12	110.855	C1	C4	H13	110.855
C1	C4	H14	110.855	C1	C5	H15	110.855
C1	C5	H16	110.855	C1	C5	H17	110.855
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	108.053	H6	C2	H8	108.053
H7	C2	H8	108.053	H9	C3	H10	108.053
H9	C3	H11	108.053	H10	C3	H11	108.053
H12	C4	H13	108.053	H12	C4	H14	108.053
H13	C4	H14	108.053	H15	C5	H16	108.053
H15	C5	H17	108.053	H16	C5	H17	108.053

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.036
2	C	-0.471
3	C	-0.471
4	C	-0.471
5	C	-0.471
6	H	0.154
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154
11	H	0.154
12	H	0.154
13	H	0.154
14	H	0.154
15	H	0.154
16	H	0.154
17	H	0.154

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	-35.027	0.000	0.000
y	0.000	-35.027	0.000
z	0.000	0.000	-35.027

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	8.195	0.000	0.000
y	0.000	8.195	0.000
z	0.000	0.000	8.195

<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-)