CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-197.579722
Energy at 298.15K	-197.571941
HF Energy	-197.791172
Nuclear repulsion energy	197.783880

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	2925	0.00
2	A₁	1439	1389	0.00
3	A₁	729	704	0.00
4	A₂	233	224	0.00
5	E	3092	2984	0.00
5	E	3092	2984	0.00
6	E	1493	1440	0.00
6	E	1493	1440	0.00
7	E	1095	1057	0.00
7	E	1095	1057	0.00
8	E	332	320	0.00
8	E	332	320	0.00
9	T₁	3091	2983	0.00
9	T₁	3091	2983	0.00
9	T₁	3091	2983	0.00
10	T₁	1485	1433	0.00
10	T₁	1485	1433	0.00
10	T₁	1485	1433	0.00
11	T₁	964	930	0.00
11	T₁	964	930	0.00
11	T₁	964	930	0.00
12	T₁	304	293	0.00
12	T₁	304	293	0.00
12	T₁	304	293	0.00
13	T₂	3097	2989	84.61
13	T₂	3097	2989	84.61
13	T₂	3097	2989	84.61
14	T₂	3022	2916	35.40
14	T₂	3022	2916	35.40
14	T₂	3022	2916	35.40
15	T₂	1522	1468	6.57
15	T₂	1522	1468	6.57
15	T₂	1522	1468	6.57
16	T₂	1399	1350	4.12
16	T₂	1399	1350	4.12
16	T₂	1399	1350	4.12
17	T₂	1277	1232	6.24
17	T₂	1277	1232	6.24
17	T₂	1277	1232	6.24
18	T₂	932	900	0.37
18	T₂	932	900	0.37
18	T₂	932	900	0.37
19	T₂	419	404	0.01
19	T₂	419	404	0.01
19	T₂	419	404	0.01

Unscaled Zero Point Vibrational Energy (zpe) 34993.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33768.4 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(2df,p)

A	B	C
0.14724	0.14724	0.14724

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

Geometric Data calculated at B3LYP/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	1.534	0.283	1.534
H7	1.534	1.534	0.283
H8	0.283	1.534	1.534
H9	-1.534	-1.534	0.283
H10	-0.283	-1.534	1.534
H11	-1.534	-0.283	1.534
H12	-1.534	0.283	-1.534
H13	-1.534	1.534	-0.283
H14	-0.283	1.534	-1.534
H15	1.534	-1.534	-0.283
H16	0.283	-1.534	-1.534
H17	1.534	-0.283	-1.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5398	1.5398	1.5398	1.5398	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885	2.1885
C2	1.5398		2.5146	2.5146	2.5146	1.0957	1.0957	1.0957	3.4805	2.7684	2.7684	3.4805	2.7684	2.7684	2.7684	3.4805	2.7684
C3	1.5398	2.5146		2.5146	2.5146	2.7684	3.4805	2.7684	1.0957	1.0957	1.0957	2.7684	2.7684	3.4805	2.7684	2.7684	3.4805
C4	1.5398	2.5146	2.5146		2.5146	3.4805	2.7684	2.7684	2.7684	3.4805	2.7684	1.0957	1.0957	1.0957	3.4805	2.7684	2.7684
C5	1.5398	2.5146	2.5146	2.5146		2.7684	2.7684	3.4805	2.7684	2.7684	3.4805	2.7684	3.4805	2.7684	1.0957	1.0957	1.0957
H6	2.1885	1.0957	2.7684	3.4805	2.7684		1.7698	1.7698	3.7800	2.5704	3.1208	4.3402	3.7800	3.7800	2.5704	3.7800	3.1208
H7	2.1885	1.0957	3.4805	2.7684	2.7684	1.7698		1.7698	4.3402	3.7800	3.7800	3.7800	3.1208	2.5704	3.1208	3.7800	2.5704
H8	2.1885	1.0957	2.7684	2.7684	3.4805	1.7698	1.7698		3.7800	3.1208	2.5704	3.7800	2.5704	3.1208	3.7800	4.3402	3.7800
H9	2.1885	3.4805	1.0957	2.7684	2.7684	3.7800	4.3402	3.7800		1.7698	1.7698	2.5704	3.1208	3.7800	3.1208	2.5704	3.7800
H10	2.1885	2.7684	1.0957	3.4805	2.7684	2.5704	3.7800	3.1208	1.7698		1.7698	3.7800	3.7800	4.3402	2.5704	3.1208	3.7800
H11	2.1885	2.7684	1.0957	2.7684	3.4805	3.1208	3.7800	2.5704	1.7698	1.7698		3.1208	2.5704	3.7800	3.7800	3.7800	4.3402
H12	2.1885	3.4805	2.7684	1.0957	2.7684	4.3402	3.7800	3.7800	2.5704	3.7800	3.1208		1.7698	1.7698	3.7800	2.5704	3.1208
H13	2.1885	2.7684	2.7684	1.0957	3.4805	3.7800	3.1208	2.5704	3.1208	3.7800	2.5704	1.7698		1.7698	4.3402	3.7800	3.7800
H14	2.1885	2.7684	3.4805	1.0957	2.7684	3.7800	2.5704	3.1208	3.7800	4.3402	3.7800	1.7698	1.7698		3.7800	3.1208	2.5704
H15	2.1885	2.7684	2.7684	3.4805	1.0957	2.5704	3.1208	3.7800	3.1208	2.5704	3.7800	3.7800	4.3402	3.7800		1.7698	1.7698
H16	2.1885	3.4805	2.7684	2.7684	1.0957	3.7800	3.7800	4.3402	2.5704	3.1208	3.7800	2.5704	3.7800	3.1208	1.7698		1.7698
H17	2.1885	2.7684	3.4805	2.7684	1.0957	3.1208	2.5704	3.7800	3.7800	3.7800	4.3402	3.1208	3.7800	2.5704	1.7698	1.7698

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	111.157	C1	C2	H7	111.157
C1	C2	H8	111.157	C1	C3	H9	111.157
C1	C3	H10	111.157	C1	C3	H11	111.157
C1	C4	H12	111.157	C1	C4	H13	111.157
C1	C4	H14	111.157	C1	C5	H15	111.157
C1	C5	H16	111.157	C1	C5	H17	111.157
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	107.734	H6	C2	H8	107.734
H7	C2	H8	107.734	H9	C3	H10	107.734
H9	C3	H11	107.734	H10	C3	H11	107.734
H12	C4	H13	107.734	H12	C4	H14	107.734
H13	C4	H14	107.734	H15	C5	H16	107.734
H15	C5	H17	107.734	H16	C5	H17	107.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.282
2	C	-0.390
3	C	-0.390
4	C	-0.390
5	C	-0.390
6	H	0.106
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106
13	H	0.106
14	H	0.106
15	H	0.106
16	H	0.106
17	H	0.106

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	136.247
(<r²>)^1/2	11.672

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

using model chemistry: G4

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: G4

States and conformations

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