CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-197.517742
Energy at 298.15K	-197.530904
HF Energy	-197.517742
Nuclear repulsion energy	198.564545

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2913	0.00
2	A₁	1461	1388	0.00
3	A₁	752	714	0.00
4	A₂	247	235	0.00
5	E	3138	2982	0.00
5	E	3138	2982	0.00
6	E	1519	1444	0.00
6	E	1519	1444	0.00
7	E	1106	1051	0.00
7	E	1106	1051	0.00
8	E	336	319	0.00
8	E	336	319	0.00
9	T₁	3137	2981	0.00
9	T₁	3137	2981	0.00
9	T₁	3137	2981	0.00
10	T₁	1511	1436	0.00
10	T₁	1511	1436	0.00
10	T₁	1511	1436	0.00
11	T₁	973	925	0.00
11	T₁	973	925	0.00
11	T₁	973	925	0.00
12	T₁	317	301	0.00
12	T₁	317	301	0.00
12	T₁	317	301	0.00
13	T₂	3142	2985	80.88
13	T₂	3142	2985	80.88
13	T₂	3142	2985	80.88
14	T₂	3058	2906	36.36
14	T₂	3058	2906	36.36
14	T₂	3058	2906	36.36
15	T₂	1550	1473	10.07
15	T₂	1550	1473	10.07
15	T₂	1550	1473	10.07
16	T₂	1423	1352	10.55
16	T₂	1423	1352	10.55
16	T₂	1423	1352	10.55
17	T₂	1305	1240	5.28
17	T₂	1305	1240	5.28
17	T₂	1305	1240	5.28
18	T₂	960	912	1.16
18	T₂	960	912	1.16
18	T₂	960	912	1.16
19	T₂	420	400	0.01
19	T₂	420	400	0.01
19	T₂	420	400	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35553.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 33786.6 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 PBE1PBE/6-31G*

A	B	C
0.14872	0.14872	0.14872

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

Geometric Data calculated at PBE1PBE/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	1.530	0.277	1.530
H7	1.530	1.530	0.277
H8	0.277	1.530	1.530
H9	-1.530	-1.530	0.277
H10	-0.277	-1.530	1.530
H11	-1.530	-0.277	1.530
H12	-1.530	0.277	-1.530
H13	-1.530	1.530	-0.277
H14	-0.277	1.530	-1.530
H15	1.530	-1.530	-0.277
H16	0.277	-1.530	-1.530
H17	1.530	-0.277	-1.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5309	1.5309	1.5309	1.5309	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811	2.1811
C2	1.5309		2.5000	2.5000	2.5000	1.0969	1.0969	1.0969	3.4671	2.7550	2.7550	3.4671	2.7550	2.7550	2.7550	3.4671	2.7550
C3	1.5309	2.5000		2.5000	2.5000	2.7550	3.4671	2.7550	1.0969	1.0969	1.0969	2.7550	2.7550	3.4671	2.7550	2.7550	3.4671
C4	1.5309	2.5000	2.5000		2.5000	3.4671	2.7550	2.7550	2.7550	3.4671	2.7550	1.0969	1.0969	1.0969	3.4671	2.7550	2.7550
C5	1.5309	2.5000	2.5000	2.5000		2.7550	2.7550	3.4671	2.7550	2.7550	3.4671	2.7550	3.4671	2.7550	1.0969	1.0969	1.0969
H6	2.1811	1.0969	2.7550	3.4671	2.7550		1.7722	1.7722	3.7676	2.5547	3.1093	4.3270	3.7676	3.7676	2.5547	3.7676	3.1093
H7	2.1811	1.0969	3.4671	2.7550	2.7550	1.7722		1.7722	4.3270	3.7676	3.7676	3.7676	3.1093	2.5547	3.1093	3.7676	2.5547
H8	2.1811	1.0969	2.7550	2.7550	3.4671	1.7722	1.7722		3.7676	3.1093	2.5547	3.7676	2.5547	3.1093	3.7676	4.3270	3.7676
H9	2.1811	3.4671	1.0969	2.7550	2.7550	3.7676	4.3270	3.7676		1.7722	1.7722	2.5547	3.1093	3.7676	3.1093	2.5547	3.7676
H10	2.1811	2.7550	1.0969	3.4671	2.7550	2.5547	3.7676	3.1093	1.7722		1.7722	3.7676	3.7676	4.3270	2.5547	3.1093	3.7676
H11	2.1811	2.7550	1.0969	2.7550	3.4671	3.1093	3.7676	2.5547	1.7722	1.7722		3.1093	2.5547	3.7676	3.7676	3.7676	4.3270
H12	2.1811	3.4671	2.7550	1.0969	2.7550	4.3270	3.7676	3.7676	2.5547	3.7676	3.1093		1.7722	1.7722	3.7676	2.5547	3.1093
H13	2.1811	2.7550	2.7550	1.0969	3.4671	3.7676	3.1093	2.5547	3.1093	3.7676	2.5547	1.7722		1.7722	4.3270	3.7676	3.7676
H14	2.1811	2.7550	3.4671	1.0969	2.7550	3.7676	2.5547	3.1093	3.7676	4.3270	3.7676	1.7722	1.7722		3.7676	3.1093	2.5547
H15	2.1811	2.7550	2.7550	3.4671	1.0969	2.5547	3.1093	3.7676	3.1093	2.5547	3.7676	3.7676	4.3270	3.7676		1.7722	1.7722
H16	2.1811	3.4671	2.7550	2.7550	1.0969	3.7676	3.7676	4.3270	2.5547	3.1093	3.7676	2.5547	3.7676	3.1093	1.7722		1.7722
H17	2.1811	2.7550	3.4671	2.7550	1.0969	3.1093	2.5547	3.7676	3.7676	3.7676	4.3270	3.1093	3.7676	2.5547	1.7722	1.7722

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	111.123	C1	C2	H7	111.123
C1	C2	H8	111.123	C1	C3	H9	111.123
C1	C3	H10	111.123	C1	C3	H11	111.123
C1	C4	H12	111.123	C1	C4	H13	111.123
C1	C4	H14	111.123	C1	C5	H15	111.123
C1	C5	H16	111.123	C1	C5	H17	111.123
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	107.770	H6	C2	H8	107.770
H7	C2	H8	107.770	H9	C3	H10	107.770
H9	C3	H11	107.770	H10	C3	H11	107.770
H12	C4	H13	107.770	H12	C4	H14	107.770
H13	C4	H14	107.770	H15	C5	H16	107.770
H15	C5	H17	107.770	H16	C5	H17	107.770

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	-0.501
3	C	-0.501
4	C	-0.501
5	C	-0.501
6	H	0.165
7	H	0.165
8	H	0.165
9	H	0.165
10	H	0.165
11	H	0.165
12	H	0.165
13	H	0.165
14	H	0.165
15	H	0.165
16	H	0.165
17	H	0.165

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	-34.821	0.000	0.000
y	0.000	-34.821	0.000
z	0.000	0.000	-34.821

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	7.992	0.000	0.000
y	0.000	7.992	0.000
z	0.000	0.000	7.992

<r²> (average value of r²) Å²

<r²>	135.084
(<r²>)^1/2	11.623

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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