CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-194.046770
Energy at 298.15K	-194.059795
Nuclear repulsion energy	197.499446

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3566	2911	0.00
2	A₁	1760	1437	0.00
3	A₁	846	691	0.00
4	A₂	221	180	0.00
5	E	3751	3063	0.00
5	E	3751	3063	0.00
6	E	1836	1499	0.00
6	E	1836	1499	0.00
7	E	1289	1052	0.00
7	E	1289	1052	0.00
8	E	364	297	0.00
8	E	364	297	0.00
9	T₁	3749	3061	0.00
9	T₁	3749	3061	0.00
9	T₁	3749	3061	0.00
10	T₁	1834	1497	0.00
10	T₁	1834	1497	0.00
10	T₁	1834	1497	0.00
11	T₁	1156	944	0.00
11	T₁	1156	944	0.00
11	T₁	1156	944	0.00
12	T₁	283	231	0.00
12	T₁	283	231	0.00
12	T₁	283	231	0.00
13	T₂	3752	3064	6.14
13	T₂	3752	3064	6.14
13	T₂	3752	3064	6.14
14	T₂	3565	2911	3.23
14	T₂	3565	2911	3.23
14	T₂	3565	2911	3.23
15	T₂	1850	1511	2.04
15	T₂	1850	1511	2.04
15	T₂	1850	1511	2.04
16	T₂	1736	1418	0.07
16	T₂	1736	1418	0.07
16	T₂	1736	1418	0.07
17	T₂	1552	1268	14.29
17	T₂	1552	1268	14.29
17	T₂	1552	1268	14.29
18	T₂	1118	913	0.89
18	T₂	1118	913	0.89
18	T₂	1118	913	0.89
19	T₂	462	377	0.00
19	T₂	462	377	0.00
19	T₂	462	377	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42021.1 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34310.2 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 HF/STO-3G

A	B	C
0.14617	0.14617	0.14617

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

Geometric Data calculated at HF/STO-3G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.895	0.895	0.895
C3	-0.895	-0.895	0.895
C4	-0.895	0.895	-0.895
C5	0.895	-0.895	-0.895
H6	1.531	0.286	1.531
H7	1.531	1.531	0.286
H8	0.286	1.531	1.531
H9	-1.531	-1.531	0.286
H10	-0.286	-1.531	1.531
H11	-1.531	-0.286	1.531
H12	-1.531	0.286	-1.531
H13	-1.531	1.531	-0.286
H14	-0.286	1.531	-1.531
H15	1.531	-1.531	-0.286
H16	0.286	-1.531	-1.531
H17	1.531	-0.286	-1.531

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5501	1.5501	1.5501	1.5501	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836	2.1836
C2	1.5501		2.5313	2.5313	2.5313	1.0858	1.0858	1.0858	3.4840	2.7719	2.7719	3.4840	2.7719	2.7719	2.7719	3.4840	2.7719
C3	1.5501	2.5313		2.5313	2.5313	2.7719	3.4840	2.7719	1.0858	1.0858	1.0858	2.7719	2.7719	3.4840	2.7719	2.7719	3.4840
C4	1.5501	2.5313	2.5313		2.5313	3.4840	2.7719	2.7719	2.7719	3.4840	2.7719	1.0858	1.0858	1.0858	3.4840	2.7719	2.7719
C5	1.5501	2.5313	2.5313	2.5313		2.7719	2.7719	3.4840	2.7719	2.7719	3.4840	2.7719	3.4840	2.7719	1.0858	1.0858	1.0858
H6	2.1836	1.0858	2.7719	3.4840	2.7719		1.7600	1.7600	3.7713	2.5696	3.1145	4.3296	3.7713	3.7713	2.5696	3.7713	3.1145
H7	2.1836	1.0858	3.4840	2.7719	2.7719	1.7600		1.7600	4.3296	3.7713	3.7713	3.7713	3.1145	2.5696	3.1145	3.7713	2.5696
H8	2.1836	1.0858	2.7719	2.7719	3.4840	1.7600	1.7600		3.7713	3.1145	2.5696	3.7713	2.5696	3.1145	3.7713	4.3296	3.7713
H9	2.1836	3.4840	1.0858	2.7719	2.7719	3.7713	4.3296	3.7713		1.7600	1.7600	2.5696	3.1145	3.7713	3.1145	2.5696	3.7713
H10	2.1836	2.7719	1.0858	3.4840	2.7719	2.5696	3.7713	3.1145	1.7600		1.7600	3.7713	3.7713	4.3296	2.5696	3.1145	3.7713
H11	2.1836	2.7719	1.0858	2.7719	3.4840	3.1145	3.7713	2.5696	1.7600	1.7600		3.1145	2.5696	3.7713	3.7713	3.7713	4.3296
H12	2.1836	3.4840	2.7719	1.0858	2.7719	4.3296	3.7713	3.7713	2.5696	3.7713	3.1145		1.7600	1.7600	3.7713	2.5696	3.1145
H13	2.1836	2.7719	2.7719	1.0858	3.4840	3.7713	3.1145	2.5696	3.1145	3.7713	2.5696	1.7600		1.7600	4.3296	3.7713	3.7713
H14	2.1836	2.7719	3.4840	1.0858	2.7719	3.7713	2.5696	3.1145	3.7713	4.3296	3.7713	1.7600	1.7600		3.7713	3.1145	2.5696
H15	2.1836	2.7719	2.7719	3.4840	1.0858	2.5696	3.1145	3.7713	3.1145	2.5696	3.7713	3.7713	4.3296	3.7713		1.7600	1.7600
H16	2.1836	3.4840	2.7719	2.7719	1.0858	3.7713	3.7713	4.3296	2.5696	3.1145	3.7713	2.5696	3.7713	3.1145	1.7600		1.7600
H17	2.1836	2.7719	3.4840	2.7719	1.0858	3.1145	2.5696	3.7713	3.7713	3.7713	4.3296	3.1145	3.7713	2.5696	1.7600	1.7600

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	110.638	C1	C2	H7	110.638
C1	C2	H8	110.638	C1	C3	H9	110.638
C1	C3	H10	110.638	C1	C3	H11	110.638
C1	C4	H12	110.638	C1	C4	H13	110.638
C1	C4	H14	110.638	C1	C5	H15	110.638
C1	C5	H16	110.638	C1	C5	H17	110.638
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	108.280	H6	C2	H8	108.280
H7	C2	H8	108.280	H9	C3	H10	108.280
H9	C3	H11	108.280	H10	C3	H11	108.280
H12	C4	H13	108.280	H12	C4	H14	108.280
H13	C4	H14	108.280	H15	C5	H16	108.280
H15	C5	H17	108.280	H16	C5	H17	108.280

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.063
2	C	-0.181
3	C	-0.181
4	C	-0.181
5	C	-0.181
6	H	0.055
7	H	0.055
8	H	0.055
9	H	0.055
10	H	0.055
11	H	0.055
12	H	0.055
13	H	0.055
14	H	0.055
15	H	0.055
16	H	0.055
17	H	0.055

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	-33.271	0.000	0.000
y	0.000	-33.271	0.000
z	0.000	0.000	-33.271

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	3.980	0.000	0.000
y	0.000	3.980	0.000
z	0.000	0.000	3.980

<r²> (average value of r²) Å²

<r²>	135.666
(<r²>)^1/2	11.648

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

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

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