CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-197.655924
Energy at 298.15K	-197.669248
HF Energy	-197.655924
Nuclear repulsion energy	198.591772

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2916	0.00
2	A₁	1467	1390	0.00
3	A₁	754	714	0.00
4	A₂	265	251	0.00
5	E	3152	2985	0.00
5	E	3152	2985	0.00
6	E	1527	1446	0.00
6	E	1527	1446	0.00
7	E	1111	1052	0.00
7	E	1111	1052	0.00
8	E	345	326	0.00
8	E	345	326	0.00
9	T₁	3151	2984	0.00
9	T₁	3151	2984	0.00
9	T₁	3151	2984	0.00
10	T₁	1520	1439	0.00
10	T₁	1520	1439	0.00
10	T₁	1520	1439	0.00
11	T₁	984	932	0.00
11	T₁	984	932	0.00
11	T₁	984	932	0.00
12	T₁	339	321	0.00
12	T₁	339	321	0.00
12	T₁	339	321	0.00
13	T₂	3156	2988	76.37
13	T₂	3156	2988	76.37
13	T₂	3156	2988	76.37
14	T₂	3073	2910	33.07
14	T₂	3073	2910	33.07
14	T₂	3073	2910	33.07
15	T₂	1557	1474	9.43
15	T₂	1557	1474	9.43
15	T₂	1557	1474	9.43
16	T₂	1430	1355	9.31
16	T₂	1430	1355	9.31
16	T₂	1430	1355	9.31
17	T₂	1312	1242	3.34
17	T₂	1312	1242	3.34
17	T₂	1312	1242	3.34
18	T₂	967	915	0.63
18	T₂	967	915	0.63
18	T₂	967	915	0.63
19	T₂	430	407	0.10
19	T₂	430	407	0.10
19	T₂	430	407	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35792.6 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 33895.6 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 M06-2X/6-31G*

A	B	C
0.14871	0.14871	0.14871

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.884	0.884	0.884
C3	-0.884	-0.884	0.884
C4	-0.884	0.884	-0.884
C5	0.884	-0.884	-0.884
H6	1.528	0.275	1.528
H7	1.528	1.528	0.275
H8	0.275	1.528	1.528
H9	-1.528	-1.528	0.275
H10	-0.275	-1.528	1.528
H11	-1.528	-0.275	1.528
H12	-1.528	0.275	-1.528
H13	-1.528	1.528	-0.275
H14	-0.275	1.528	-1.528
H15	1.528	-1.528	-0.275
H16	0.275	-1.528	-1.528
H17	1.528	-0.275	-1.528

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5317	1.5317	1.5317	1.5317	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789
C2	1.5317		2.5013	2.5013	2.5013	1.0960	1.0960	1.0960	3.4662	2.7531	2.7531	3.4662	2.7531	2.7531	2.7531	3.4662	2.7531
C3	1.5317	2.5013		2.5013	2.5013	2.7531	3.4662	2.7531	1.0960	1.0960	1.0960	2.7531	2.7531	3.4662	2.7531	2.7531	3.4662
C4	1.5317	2.5013	2.5013		2.5013	3.4662	2.7531	2.7531	2.7531	3.4662	2.7531	1.0960	1.0960	1.0960	3.4662	2.7531	2.7531
C5	1.5317	2.5013	2.5013	2.5013		2.7531	2.7531	3.4662	2.7531	2.7531	3.4662	2.7531	3.4662	2.7531	1.0960	1.0960	1.0960
H6	2.1789	1.0960	2.7531	3.4662	2.7531		1.7729	1.7729	3.7639	2.5501	3.1058	4.3229	3.7639	3.7639	2.5501	3.7639	3.1058
H7	2.1789	1.0960	3.4662	2.7531	2.7531	1.7729		1.7729	4.3229	3.7639	3.7639	3.7639	3.1058	2.5501	3.1058	3.7639	2.5501
H8	2.1789	1.0960	2.7531	2.7531	3.4662	1.7729	1.7729		3.7639	3.1058	2.5501	3.7639	2.5501	3.1058	3.7639	4.3229	3.7639
H9	2.1789	3.4662	1.0960	2.7531	2.7531	3.7639	4.3229	3.7639		1.7729	1.7729	2.5501	3.1058	3.7639	3.1058	2.5501	3.7639
H10	2.1789	2.7531	1.0960	3.4662	2.7531	2.5501	3.7639	3.1058	1.7729		1.7729	3.7639	3.7639	4.3229	2.5501	3.1058	3.7639
H11	2.1789	2.7531	1.0960	2.7531	3.4662	3.1058	3.7639	2.5501	1.7729	1.7729		3.1058	2.5501	3.7639	3.7639	3.7639	4.3229
H12	2.1789	3.4662	2.7531	1.0960	2.7531	4.3229	3.7639	3.7639	2.5501	3.7639	3.1058		1.7729	1.7729	3.7639	2.5501	3.1058
H13	2.1789	2.7531	2.7531	1.0960	3.4662	3.7639	3.1058	2.5501	3.1058	3.7639	2.5501	1.7729		1.7729	4.3229	3.7639	3.7639
H14	2.1789	2.7531	3.4662	1.0960	2.7531	3.7639	2.5501	3.1058	3.7639	4.3229	3.7639	1.7729	1.7729		3.7639	3.1058	2.5501
H15	2.1789	2.7531	2.7531	3.4662	1.0960	2.5501	3.1058	3.7639	3.1058	2.5501	3.7639	3.7639	4.3229	3.7639		1.7729	1.7729
H16	2.1789	3.4662	2.7531	2.7531	1.0960	3.7639	3.7639	4.3229	2.5501	3.1058	3.7639	2.5501	3.7639	3.1058	1.7729		1.7729
H17	2.1789	2.7531	3.4662	2.7531	1.0960	3.1058	2.5501	3.7639	3.7639	3.7639	4.3229	3.1058	3.7639	2.5501	1.7729	1.7729

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	110.942	C1	C2	H7	110.942
C1	C2	H8	110.942	C1	C3	H9	110.942
C1	C3	H10	110.942	C1	C3	H11	110.942
C1	C4	H12	110.942	C1	C4	H13	110.942
C1	C4	H14	110.942	C1	C5	H15	110.942
C1	C5	H16	110.942	C1	C5	H17	110.942
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	107.961	H6	C2	H8	107.961
H7	C2	H8	107.961	H9	C3	H10	107.961
H9	C3	H11	107.961	H10	C3	H11	107.961
H12	C4	H13	107.961	H12	C4	H14	107.961
H13	C4	H14	107.961	H15	C5	H16	107.961
H15	C5	H17	107.961	H16	C5	H17	107.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	-0.459
3	C	-0.459
4	C	-0.459
5	C	-0.459
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.151

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	-35.168	0.000	0.000
y	0.000	-35.168	0.000
z	0.000	0.000	-35.168

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	8.034	0.000	0.000
y	0.000	8.034	0.000
z	0.000	0.000	8.034

<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: M06-2X/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: M06-2X/6-31G*

States and conformations

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