CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-196.399548
Energy at 298.15K	-196.412857
Nuclear repulsion energy	199.046596

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3157	2869	0.00
2	A₁	1562	1419	0.00
3	A₁	770	699	0.00
4	A₂	207	188	0.00
5	E	3200	2907	0.00
5	E	3200	2907	0.00
6	E	1607	1460	0.00
6	E	1607	1460	0.00
7	E	1178	1071	0.00
7	E	1178	1071	0.00
8	E	351	319	0.00
8	E	351	319	0.00
9	T₁	3198	2906	0.00
9	T₁	3198	2906	0.00
9	T₁	3198	2906	0.00
10	T₁	1600	1454	0.00
10	T₁	1600	1454	0.00
10	T₁	1600	1454	0.00
11	T₁	1034	940	0.00
11	T₁	1034	940	0.00
11	T₁	1034	940	0.00
12	T₁	295	268	0.00
12	T₁	295	268	0.00
12	T₁	295	268	0.00
13	T₂	3210	2917	128.50
13	T₂	3210	2917	128.50
13	T₂	3210	2917	128.50
14	T₂	3142	2855	44.91
14	T₂	3142	2855	44.91
14	T₂	3142	2855	44.91
15	T₂	1634	1485	9.30
15	T₂	1634	1485	9.30
15	T₂	1634	1485	9.30
16	T₂	1524	1385	7.26
16	T₂	1524	1385	7.26
16	T₂	1524	1385	7.26
17	T₂	1383	1256	4.71
17	T₂	1383	1256	4.71
17	T₂	1383	1256	4.71
18	T₂	992	902	0.14
18	T₂	992	902	0.14
18	T₂	992	902	0.14
19	T₂	444	403	0.04
19	T₂	444	403	0.04
19	T₂	444	403	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36868.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33498.4 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 HF/6-311+G(3df,2p)

A	B	C
0.14891	0.14891	0.14891

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.885	0.885	0.885
C3	-0.885	-0.885	0.885
C4	-0.885	0.885	-0.885
C5	0.885	-0.885	-0.885
H6	1.523	0.284	1.523
H7	1.523	1.523	0.284
H8	0.284	1.523	1.523
H9	-1.523	-1.523	0.284
H10	-0.284	-1.523	1.523
H11	-1.523	-0.284	1.523
H12	-1.523	0.284	-1.523
H13	-1.523	1.523	-0.284
H14	-0.284	1.523	-1.523
H15	1.523	-1.523	-0.284
H16	0.284	-1.523	-1.523
H17	1.523	-0.284	-1.523

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5323	1.5323	1.5323	1.5323	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730	2.1730
C2	1.5323		2.5023	2.5023	2.5023	1.0849	1.0849	1.0849	3.4582	2.7517	2.7517	3.4582	2.7517	2.7517	2.7517	3.4582	2.7517
C3	1.5323	2.5023		2.5023	2.5023	2.7517	3.4582	2.7517	1.0849	1.0849	1.0849	2.7517	2.7517	3.4582	2.7517	2.7517	3.4582
C4	1.5323	2.5023	2.5023		2.5023	3.4582	2.7517	2.7517	2.7517	3.4582	2.7517	1.0849	1.0849	1.0849	3.4582	2.7517	2.7517
C5	1.5323	2.5023	2.5023	2.5023		2.7517	2.7517	3.4582	2.7517	2.7517	3.4582	2.7517	3.4582	2.7517	1.0849	1.0849	1.0849
H6	2.1730	1.0849	2.7517	3.4582	2.7517		1.7531	1.7531	3.7531	2.5557	3.0992	4.3088	3.7531	3.7531	2.5557	3.7531	3.0992
H7	2.1730	1.0849	3.4582	2.7517	2.7517	1.7531		1.7531	4.3088	3.7531	3.7531	3.7531	3.0992	2.5557	3.0992	3.7531	2.5557
H8	2.1730	1.0849	2.7517	2.7517	3.4582	1.7531	1.7531		3.7531	3.0992	2.5557	3.7531	2.5557	3.0992	3.7531	4.3088	3.7531
H9	2.1730	3.4582	1.0849	2.7517	2.7517	3.7531	4.3088	3.7531		1.7531	1.7531	2.5557	3.0992	3.7531	3.0992	2.5557	3.7531
H10	2.1730	2.7517	1.0849	3.4582	2.7517	2.5557	3.7531	3.0992	1.7531		1.7531	3.7531	3.7531	4.3088	2.5557	3.0992	3.7531
H11	2.1730	2.7517	1.0849	2.7517	3.4582	3.0992	3.7531	2.5557	1.7531	1.7531		3.0992	2.5557	3.7531	3.7531	3.7531	4.3088
H12	2.1730	3.4582	2.7517	1.0849	2.7517	4.3088	3.7531	3.7531	2.5557	3.7531	3.0992		1.7531	1.7531	3.7531	2.5557	3.0992
H13	2.1730	2.7517	2.7517	1.0849	3.4582	3.7531	3.0992	2.5557	3.0992	3.7531	2.5557	1.7531		1.7531	4.3088	3.7531	3.7531
H14	2.1730	2.7517	3.4582	1.0849	2.7517	3.7531	2.5557	3.0992	3.7531	4.3088	3.7531	1.7531	1.7531		3.7531	3.0992	2.5557
H15	2.1730	2.7517	2.7517	3.4582	1.0849	2.5557	3.0992	3.7531	3.0992	2.5557	3.7531	3.7531	4.3088	3.7531		1.7531	1.7531
H16	2.1730	3.4582	2.7517	2.7517	1.0849	3.7531	3.7531	4.3088	2.5557	3.0992	3.7531	2.5557	3.7531	3.0992	1.7531		1.7531
H17	2.1730	2.7517	3.4582	2.7517	1.0849	3.0992	2.5557	3.7531	3.7531	3.7531	4.3088	3.0992	3.7531	2.5557	1.7531	1.7531

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	111.100	C1	C2	H7	111.100
C1	C2	H8	111.100	C1	C3	H9	111.100
C1	C3	H10	111.100	C1	C3	H11	111.100
C1	C4	H12	111.100	C1	C4	H13	111.100
C1	C4	H14	111.100	C1	C5	H15	111.100
C1	C5	H16	111.100	C1	C5	H17	111.100
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	107.795	H6	C2	H8	107.795
H7	C2	H8	107.795	H9	C3	H10	107.795
H9	C3	H11	107.795	H10	C3	H11	107.795
H12	C4	H13	107.795	H12	C4	H14	107.795
H13	C4	H14	107.795	H15	C5	H16	107.795
H15	C5	H17	107.795	H16	C5	H17	107.795

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.277
2	C	-0.302
3	C	-0.302
4	C	-0.302
5	C	-0.302
6	H	0.124
7	H	0.124
8	H	0.124
9	H	0.124
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124
16	H	0.124
17	H	0.124

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	-35.693	0.000	0.000
y	0.000	-35.693	0.000
z	0.000	0.000	-35.693

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	8.904	0.000	0.000
y	0.000	8.904	0.000
z	0.000	0.000	8.904

<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: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

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