CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-197.487303
Energy at 298.15K	-197.500278
Nuclear repulsion energy	197.331049

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2970	2939	0.00
2	A₁	1385	1371	0.00
3	A₁	723	716	0.00
4	A₂	241	239	0.00
5	E	3044	3012	0.00
5	E	3044	3012	0.00
6	E	1442	1427	0.00
6	E	1442	1427	0.00
7	E	1058	1048	0.00
7	E	1058	1048	0.00
8	E	324	321	0.00
8	E	324	321	0.00
9	T₁	3042	3011	0.00
9	T₁	3042	3011	0.00
9	T₁	3042	3011	0.00
10	T₁	1433	1419	0.00
10	T₁	1433	1419	0.00
10	T₁	1433	1419	0.00
11	T₁	930	920	0.00
11	T₁	930	920	0.00
11	T₁	930	920	0.00
12	T₁	308	305	0.00
12	T₁	308	305	0.00
12	T₁	308	305	0.00
13	T₂	3046	3014	73.60
13	T₂	3046	3014	73.60
13	T₂	3046	3014	73.60
14	T₂	2963	2933	36.20
14	T₂	2963	2933	36.20
14	T₂	2963	2933	36.20
15	T₂	1473	1458	7.28
15	T₂	1473	1458	7.28
15	T₂	1473	1458	7.28
16	T₂	1343	1330	5.72
16	T₂	1343	1330	5.72
16	T₂	1343	1330	5.72
17	T₂	1240	1227	6.23
17	T₂	1240	1227	6.23
17	T₂	1240	1227	6.23
18	T₂	918	909	0.74
18	T₂	918	909	0.74
18	T₂	918	909	0.74
19	T₂	406	402	0.00
19	T₂	406	402	0.00
19	T₂	406	402	0.00

Unscaled Zero Point Vibrational Energy (zpe) 34181.1 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 33829.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.14685	0.14685	0.14685

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.889	0.889	0.889
C3	-0.889	-0.889	0.889
C4	-0.889	0.889	-0.889
C5	0.889	-0.889	-0.889
H6	1.539	0.279	1.539
H7	1.539	1.539	0.279
H8	0.279	1.539	1.539
H9	-1.539	-1.539	0.279
H10	-0.279	-1.539	1.539
H11	-1.539	-0.279	1.539
H12	-1.539	0.279	-1.539
H13	-1.539	1.539	-0.279
H14	-0.279	1.539	-1.539
H15	1.539	-1.539	-0.279
H16	0.279	-1.539	-1.539
H17	1.539	-0.279	-1.539

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5406	1.5406	1.5406	1.5406	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949	2.1949
C2	1.5406		2.5158	2.5158	2.5158	1.1034	1.1034	1.1034	3.4888	2.7727	2.7727	3.4888	2.7727	2.7727	2.7727	3.4888	2.7727
C3	1.5406	2.5158		2.5158	2.5158	2.7727	3.4888	2.7727	1.1034	1.1034	1.1034	2.7727	2.7727	3.4888	2.7727	2.7727	3.4888
C4	1.5406	2.5158	2.5158		2.5158	3.4888	2.7727	2.7727	2.7727	3.4888	2.7727	1.1034	1.1034	1.1034	3.4888	2.7727	2.7727
C5	1.5406	2.5158	2.5158	2.5158		2.7727	2.7727	3.4888	2.7727	2.7727	3.4888	2.7727	3.4888	2.7727	1.1034	1.1034	1.1034
H6	2.1949	1.1034	2.7727	3.4888	2.7727		1.7823	1.7823	3.7915	2.5719	3.1291	4.3542	3.7915	3.7915	2.5719	3.7915	3.1291
H7	2.1949	1.1034	3.4888	2.7727	2.7727	1.7823		1.7823	4.3542	3.7915	3.7915	3.7915	3.1291	2.5719	3.1291	3.7915	2.5719
H8	2.1949	1.1034	2.7727	2.7727	3.4888	1.7823	1.7823		3.7915	3.1291	2.5719	3.7915	2.5719	3.1291	3.7915	4.3542	3.7915
H9	2.1949	3.4888	1.1034	2.7727	2.7727	3.7915	4.3542	3.7915		1.7823	1.7823	2.5719	3.1291	3.7915	3.1291	2.5719	3.7915
H10	2.1949	2.7727	1.1034	3.4888	2.7727	2.5719	3.7915	3.1291	1.7823		1.7823	3.7915	3.7915	4.3542	2.5719	3.1291	3.7915
H11	2.1949	2.7727	1.1034	2.7727	3.4888	3.1291	3.7915	2.5719	1.7823	1.7823		3.1291	2.5719	3.7915	3.7915	3.7915	4.3542
H12	2.1949	3.4888	2.7727	1.1034	2.7727	4.3542	3.7915	3.7915	2.5719	3.7915	3.1291		1.7823	1.7823	3.7915	2.5719	3.1291
H13	2.1949	2.7727	2.7727	1.1034	3.4888	3.7915	3.1291	2.5719	3.1291	3.7915	2.5719	1.7823		1.7823	4.3542	3.7915	3.7915
H14	2.1949	2.7727	3.4888	1.1034	2.7727	3.7915	2.5719	3.1291	3.7915	4.3542	3.7915	1.7823	1.7823		3.7915	3.1291	2.5719
H15	2.1949	2.7727	2.7727	3.4888	1.1034	2.5719	3.1291	3.7915	3.1291	2.5719	3.7915	3.7915	4.3542	3.7915		1.7823	1.7823
H16	2.1949	3.4888	2.7727	2.7727	1.1034	3.7915	3.7915	4.3542	2.5719	3.1291	3.7915	2.5719	3.7915	3.1291	1.7823		1.7823
H17	2.1949	2.7727	3.4888	2.7727	1.1034	3.1291	2.5719	3.7915	3.7915	3.7915	4.3542	3.1291	3.7915	2.5719	1.7823	1.7823

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	111.154	C1	C2	H7	111.154
C1	C2	H8	111.154	C1	C3	H9	111.154
C1	C3	H10	111.154	C1	C3	H11	111.154
C1	C4	H12	111.154	C1	C4	H13	111.154
C1	C4	H14	111.154	C1	C5	H15	111.154
C1	C5	H16	111.154	C1	C5	H17	111.154
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	107.737	H6	C2	H8	107.737
H7	C2	H8	107.737	H9	C3	H10	107.737
H9	C3	H11	107.737	H10	C3	H11	107.737
H12	C4	H13	107.737	H12	C4	H14	107.737
H13	C4	H14	107.737	H15	C5	H16	107.737
H15	C5	H17	107.737	H16	C5	H17	107.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.256
2	C	-0.417
3	C	-0.417
4	C	-0.417
5	C	-0.417
6	H	0.118
7	H	0.118
8	H	0.118
9	H	0.118
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.118
17	H	0.118

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	-34.910	0.000	0.000
y	0.000	-34.910	0.000
z	0.000	0.000	-34.910

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	8.546	0.000	0.000
y	0.000	8.546	0.000
z	0.000	0.000	8.546

<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: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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