CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-197.789869
Energy at 298.15K	-197.803006
Nuclear repulsion energy	197.731281

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2921	0.00
2	A₁	1452	1395	0.00
3	A₁	731	703	0.00
4	A₂	243	233	0.00
5	E	3102	2981	0.00
5	E	3102	2981	0.00
6	E	1508	1449	0.00
6	E	1508	1449	0.00
7	E	1100	1056	0.00
7	E	1100	1056	0.00
8	E	336	322	0.00
8	E	336	322	0.00
9	T₁	3101	2980	0.00
9	T₁	3101	2980	0.00
9	T₁	3101	2980	0.00
10	T₁	1501	1442	0.00
10	T₁	1501	1442	0.00
10	T₁	1501	1442	0.00
11	T₁	969	931	0.00
11	T₁	969	931	0.00
11	T₁	969	931	0.00
12	T₁	312	299	0.00
12	T₁	312	299	0.00
12	T₁	312	299	0.00
13	T₂	3108	2986	91.33
13	T₂	3108	2986	91.33
13	T₂	3108	2986	91.33
14	T₂	3031	2912	37.15
14	T₂	3031	2912	37.15
14	T₂	3031	2912	37.15
15	T₂	1537	1476	6.90
15	T₂	1537	1476	6.90
15	T₂	1537	1476	6.90
16	T₂	1414	1358	4.84
16	T₂	1414	1358	4.84
16	T₂	1414	1358	4.84
17	T₂	1285	1234	6.34
17	T₂	1285	1234	6.34
17	T₂	1285	1234	6.34
18	T₂	936	900	0.64
18	T₂	936	900	0.64
18	T₂	936	900	0.64
19	T₂	423	406	0.01
19	T₂	423	406	0.01
19	T₂	423	406	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35200.5 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33820.6 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 B3LYP/6-31G**

A	B	C
0.14716	0.14716	0.14716

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.889	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	1.535	0.283	1.535
H7	1.535	1.535	0.283
H8	0.283	1.535	1.535
H9	-1.535	-1.535	0.283
H10	-0.283	-1.535	1.535
H11	-1.535	-0.283	1.535
H12	-1.535	0.283	-1.535
H13	-1.535	1.535	-0.283
H14	-0.283	1.535	-1.535
H15	1.535	-1.535	-0.283
H16	0.283	-1.535	-1.535
H17	1.535	-0.283	-1.535

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5402	1.5402	1.5402	1.5402	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892	2.1892
C2	1.5402		2.5151	2.5151	2.5151	1.0960	1.0960	1.0960	3.4815	2.7693	2.7693	3.4815	2.7693	2.7693	2.7693	3.4815	2.7693
C3	1.5402	2.5151		2.5151	2.5151	2.7693	3.4815	2.7693	1.0960	1.0960	1.0960	2.7693	2.7693	3.4815	2.7693	2.7693	3.4815
C4	1.5402	2.5151	2.5151		2.5151	3.4815	2.7693	2.7693	2.7693	3.4815	2.7693	1.0960	1.0960	1.0960	3.4815	2.7693	2.7693
C5	1.5402	2.5151	2.5151	2.5151		2.7693	2.7693	3.4815	2.7693	2.7693	3.4815	2.7693	3.4815	2.7693	1.0960	1.0960	1.0960
H6	2.1892	1.0960	2.7693	3.4815	2.7693		1.7701	1.7701	3.7813	2.5715	3.1219	4.3417	3.7813	3.7813	2.5715	3.7813	3.1219
H7	2.1892	1.0960	3.4815	2.7693	2.7693	1.7701		1.7701	4.3417	3.7813	3.7813	3.7813	3.1219	2.5715	3.1219	3.7813	2.5715
H8	2.1892	1.0960	2.7693	2.7693	3.4815	1.7701	1.7701		3.7813	3.1219	2.5715	3.7813	2.5715	3.1219	3.7813	4.3417	3.7813
H9	2.1892	3.4815	1.0960	2.7693	2.7693	3.7813	4.3417	3.7813		1.7701	1.7701	2.5715	3.1219	3.7813	3.1219	2.5715	3.7813
H10	2.1892	2.7693	1.0960	3.4815	2.7693	2.5715	3.7813	3.1219	1.7701		1.7701	3.7813	3.7813	4.3417	2.5715	3.1219	3.7813
H11	2.1892	2.7693	1.0960	2.7693	3.4815	3.1219	3.7813	2.5715	1.7701	1.7701		3.1219	2.5715	3.7813	3.7813	3.7813	4.3417
H12	2.1892	3.4815	2.7693	1.0960	2.7693	4.3417	3.7813	3.7813	2.5715	3.7813	3.1219		1.7701	1.7701	3.7813	2.5715	3.1219
H13	2.1892	2.7693	2.7693	1.0960	3.4815	3.7813	3.1219	2.5715	3.1219	3.7813	2.5715	1.7701		1.7701	4.3417	3.7813	3.7813
H14	2.1892	2.7693	3.4815	1.0960	2.7693	3.7813	2.5715	3.1219	3.7813	4.3417	3.7813	1.7701	1.7701		3.7813	3.1219	2.5715
H15	2.1892	2.7693	2.7693	3.4815	1.0960	2.5715	3.1219	3.7813	3.1219	2.5715	3.7813	3.7813	4.3417	3.7813		1.7701	1.7701
H16	2.1892	3.4815	2.7693	2.7693	1.0960	3.7813	3.7813	4.3417	2.5715	3.1219	3.7813	2.5715	3.7813	3.1219	1.7701		1.7701
H17	2.1892	2.7693	3.4815	2.7693	1.0960	3.1219	2.5715	3.7813	3.7813	3.7813	4.3417	3.1219	3.7813	2.5715	1.7701	1.7701

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	111.175	C1	C2	H7	111.175
C1	C2	H8	111.175	C1	C3	H9	111.175
C1	C3	H10	111.175	C1	C3	H11	111.175
C1	C4	H12	111.175	C1	C4	H13	111.175
C1	C4	H14	111.175	C1	C5	H15	111.175
C1	C5	H16	111.175	C1	C5	H17	111.175
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	107.715	H6	C2	H8	107.715
H7	C2	H8	107.715	H9	C3	H10	107.715
H9	C3	H11	107.715	H10	C3	H11	107.715
H12	C4	H13	107.715	H12	C4	H14	107.715
H13	C4	H14	107.715	H15	C5	H16	107.715
H15	C5	H17	107.715	H16	C5	H17	107.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.039
2	C	-0.294
3	C	-0.294
4	C	-0.294
5	C	-0.294
6	H	0.095
7	H	0.095
8	H	0.095
9	H	0.095
10	H	0.095
11	H	0.095
12	H	0.095
13	H	0.095
14	H	0.095
15	H	0.095
16	H	0.095
17	H	0.095

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	-35.017	0.000	0.000
y	0.000	-35.017	0.000
z	0.000	0.000	-35.017

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	8.144	0.000	0.000
y	0.000	8.144	0.000
z	0.000	0.000	8.144

<r²> (average value of r²) Å²

<r²>	136.316
(<r²>)^1/2	11.675

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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