CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-197.646692
Energy at 298.15K	-197.659700
Nuclear repulsion energy	196.087302

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2959	2943	0.00
2	A₁	1406	1398	0.00
3	A₁	702	698	0.00
4	A₂	244	243	0.00
5	E	3013	2997	0.00
5	E	3013	2997	0.00
6	E	1462	1454	0.00
6	E	1462	1454	0.00
7	E	1065	1060	0.00
7	E	1065	1060	0.00
8	E	329	327	0.00
8	E	329	327	0.00
9	T₁	3013	2997	0.00
9	T₁	3013	2997	0.00
9	T₁	3013	2997	0.00
10	T₁	1455	1448	0.00
10	T₁	1455	1448	0.00
10	T₁	1455	1448	0.00
11	T₁	943	938	0.00
11	T₁	943	938	0.00
11	T₁	943	938	0.00
12	T₁	309	308	0.00
12	T₁	309	308	0.00
12	T₁	309	308	0.00
13	T₂	3019	3003	105.57
13	T₂	3019	3003	105.57
13	T₂	3019	3003	105.57
14	T₂	2948	2932	54.00
14	T₂	2948	2932	54.00
14	T₂	2948	2932	54.00
15	T₂	1490	1482	11.47
15	T₂	1490	1482	11.47
15	T₂	1490	1482	11.47
16	T₂	1366	1359	5.64
16	T₂	1366	1359	5.64
16	T₂	1366	1359	5.64
17	T₂	1230	1224	6.49
17	T₂	1230	1224	6.49
17	T₂	1230	1224	6.49
18	T₂	898	893	0.11
18	T₂	898	893	0.11
18	T₂	898	893	0.11
19	T₂	416	414	0.13
19	T₂	416	414	0.13
19	T₂	416	414	0.13

Unscaled Zero Point Vibrational Energy (zpe) 34155.0 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 33974.0 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 BLYP/6-31+G**

A	B	C
0.14465	0.14465	0.14465

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.897	0.897	0.897
C3	-0.897	-0.897	0.897
C4	-0.897	0.897	-0.897
C5	0.897	-0.897	-0.897
H6	1.547	0.287	1.547
H7	1.547	1.547	0.287
H8	0.287	1.547	1.547
H9	-1.547	-1.547	0.287
H10	-0.287	-1.547	1.547
H11	-1.547	-0.287	1.547
H12	-1.547	0.287	-1.547
H13	-1.547	1.547	-0.287
H14	-0.287	1.547	-1.547
H15	1.547	-1.547	-0.287
H16	0.287	-1.547	-1.547
H17	1.547	-0.287	-1.547

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5539	1.5539	1.5539	1.5539	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071	2.2071
C2	1.5539		2.5375	2.5375	2.5375	1.1037	1.1037	1.1037	3.5106	2.7930	2.7930	3.5106	2.7930	2.7930	2.7930	3.5106	2.7930
C3	1.5539	2.5375		2.5375	2.5375	2.7930	3.5106	2.7930	1.1037	1.1037	1.1037	2.7930	2.7930	3.5106	2.7930	2.7930	3.5106
C4	1.5539	2.5375	2.5375		2.5375	3.5106	2.7930	2.7930	2.7930	3.5106	2.7930	1.1037	1.1037	1.1037	3.5106	2.7930	2.7930
C5	1.5539	2.5375	2.5375	2.5375		2.7930	2.7930	3.5106	2.7930	2.7930	3.5106	2.7930	3.5106	2.7930	1.1037	1.1037	1.1037
H6	2.2071	1.1037	2.7930	3.5106	2.7930		1.7827	1.7827	3.8121	2.5941	3.1476	4.3768	3.8121	3.8121	2.5941	3.8121	3.1476
H7	2.2071	1.1037	3.5106	2.7930	2.7930	1.7827		1.7827	4.3768	3.8121	3.8121	3.8121	3.1476	2.5941	3.1476	3.8121	2.5941
H8	2.2071	1.1037	2.7930	2.7930	3.5106	1.7827	1.7827		3.8121	3.1476	2.5941	3.8121	2.5941	3.1476	3.8121	4.3768	3.8121
H9	2.2071	3.5106	1.1037	2.7930	2.7930	3.8121	4.3768	3.8121		1.7827	1.7827	2.5941	3.1476	3.8121	3.1476	2.5941	3.8121
H10	2.2071	2.7930	1.1037	3.5106	2.7930	2.5941	3.8121	3.1476	1.7827		1.7827	3.8121	3.8121	4.3768	2.5941	3.1476	3.8121
H11	2.2071	2.7930	1.1037	2.7930	3.5106	3.1476	3.8121	2.5941	1.7827	1.7827		3.1476	2.5941	3.8121	3.8121	3.8121	4.3768
H12	2.2071	3.5106	2.7930	1.1037	2.7930	4.3768	3.8121	3.8121	2.5941	3.8121	3.1476		1.7827	1.7827	3.8121	2.5941	3.1476
H13	2.2071	2.7930	2.7930	1.1037	3.5106	3.8121	3.1476	2.5941	3.1476	3.8121	2.5941	1.7827		1.7827	4.3768	3.8121	3.8121
H14	2.2071	2.7930	3.5106	1.1037	2.7930	3.8121	2.5941	3.1476	3.8121	4.3768	3.8121	1.7827	1.7827		3.8121	3.1476	2.5941
H15	2.2071	2.7930	2.7930	3.5106	1.1037	2.5941	3.1476	3.8121	3.1476	2.5941	3.8121	3.8121	4.3768	3.8121		1.7827	1.7827
H16	2.2071	3.5106	2.7930	2.7930	1.1037	3.8121	3.8121	4.3768	2.5941	3.1476	3.8121	2.5941	3.8121	3.1476	1.7827		1.7827
H17	2.2071	2.7930	3.5106	2.7930	1.1037	3.1476	2.5941	3.8121	3.8121	3.8121	4.3768	3.1476	3.8121	2.5941	1.7827	1.7827

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	111.166	C1	C2	H7	111.166
C1	C2	H8	111.166	C1	C3	H9	111.166
C1	C3	H10	111.166	C1	C3	H11	111.166
C1	C4	H12	111.166	C1	C4	H13	111.166
C1	C4	H14	111.166	C1	C5	H15	111.166
C1	C5	H16	111.166	C1	C5	H17	111.166
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	107.724	H6	C2	H8	107.724
H7	C2	H8	107.724	H9	C3	H10	107.724
H9	C3	H11	107.724	H10	C3	H11	107.724
H12	C4	H13	107.724	H12	C4	H14	107.724
H13	C4	H14	107.724	H15	C5	H16	107.724
H15	C5	H17	107.724	H16	C5	H17	107.724

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.346
2	C	-0.509
3	C	-0.509
4	C	-0.509
5	C	-0.509
6	H	0.141
7	H	0.141
8	H	0.141
9	H	0.141
10	H	0.141
11	H	0.141
12	H	0.141
13	H	0.141
14	H	0.141
15	H	0.141
16	H	0.141
17	H	0.141

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	-36.483	0.000	0.000
y	0.000	-36.483	0.000
z	0.000	0.000	-36.483

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	139.194
(<r²>)^1/2	11.798

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

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