CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-196.405089
Energy at 298.15K	-196.418369
HF Energy	-196.405089
Nuclear repulsion energy	199.027480

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	2857	0.00
2	A₁	1562	1413	0.00
3	A₁	769	695	0.00
4	A₂	205	185	0.00
5	E	3200	2895	0.00
5	E	3200	2895	0.00
6	E	1606	1453	0.00
6	E	1606	1453	0.00
7	E	1180	1067	0.00
7	E	1180	1067	0.00
8	E	351	317	0.00
8	E	351	317	0.00
9	T₁	3199	2894	0.00
9	T₁	3199	2894	0.00
9	T₁	3199	2894	0.00
10	T₁	1600	1447	0.00
10	T₁	1600	1447	0.00
10	T₁	1600	1447	0.00
11	T₁	1036	937	0.00
11	T₁	1036	937	0.00
11	T₁	1036	937	0.00
12	T₁	294	266	0.00
12	T₁	294	266	0.00
12	T₁	294	266	0.00
13	T₂	3211	2905	128.82
13	T₂	3211	2905	128.82
13	T₂	3211	2905	128.82
14	T₂	3144	2844	45.18
14	T₂	3144	2844	45.18
14	T₂	3144	2844	45.18
15	T₂	1633	1478	8.79
15	T₂	1633	1478	8.79
15	T₂	1633	1478	8.79
16	T₂	1525	1379	7.19
16	T₂	1525	1379	7.19
16	T₂	1525	1379	7.19
17	T₂	1383	1251	4.66
17	T₂	1383	1251	4.66
17	T₂	1383	1251	4.66
18	T₂	991	897	0.12
18	T₂	991	897	0.12
18	T₂	991	897	0.12
19	T₂	444	402	0.04
19	T₂	444	402	0.04
19	T₂	444	402	0.04

Unscaled Zero Point Vibrational Energy (zpe) 36873.6 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 33355.9 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/daug-cc-pVTZ

A	B	C
0.14886	0.14886	0.14886

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

Geometric Data calculated at HF/daug-cc-pVTZ

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	1.524	0.284	1.524
H7	1.524	1.524	0.284
H8	0.284	1.524	1.524
H9	-1.524	-1.524	0.284
H10	-0.284	-1.524	1.524
H11	-1.524	-0.284	1.524
H12	-1.524	0.284	-1.524
H13	-1.524	1.524	-0.284
H14	-0.284	1.524	-1.524
H15	1.524	-1.524	-0.284
H16	0.284	-1.524	-1.524
H17	1.524	-0.284	-1.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5326	1.5326	1.5326	1.5326	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732	2.1732
C2	1.5326		2.5027	2.5027	2.5027	1.0848	1.0848	1.0848	3.4585	2.7522	2.7522	3.4585	2.7522	2.7522	2.7522	3.4585	2.7522
C3	1.5326	2.5027		2.5027	2.5027	2.7522	3.4585	2.7522	1.0848	1.0848	1.0848	2.7522	2.7522	3.4585	2.7522	2.7522	3.4585
C4	1.5326	2.5027	2.5027		2.5027	3.4585	2.7522	2.7522	2.7522	3.4585	2.7522	1.0848	1.0848	1.0848	3.4585	2.7522	2.7522
C5	1.5326	2.5027	2.5027	2.5027		2.7522	2.7522	3.4585	2.7522	2.7522	3.4585	2.7522	3.4585	2.7522	1.0848	1.0848	1.0848
H6	2.1732	1.0848	2.7522	3.4585	2.7522		1.7529	1.7529	3.7534	2.5563	3.0995	4.3091	3.7534	3.7534	2.5563	3.7534	3.0995
H7	2.1732	1.0848	3.4585	2.7522	2.7522	1.7529		1.7529	4.3091	3.7534	3.7534	3.7534	3.0995	2.5563	3.0995	3.7534	2.5563
H8	2.1732	1.0848	2.7522	2.7522	3.4585	1.7529	1.7529		3.7534	3.0995	2.5563	3.7534	2.5563	3.0995	3.7534	4.3091	3.7534
H9	2.1732	3.4585	1.0848	2.7522	2.7522	3.7534	4.3091	3.7534		1.7529	1.7529	2.5563	3.0995	3.7534	3.0995	2.5563	3.7534
H10	2.1732	2.7522	1.0848	3.4585	2.7522	2.5563	3.7534	3.0995	1.7529		1.7529	3.7534	3.7534	4.3091	2.5563	3.0995	3.7534
H11	2.1732	2.7522	1.0848	2.7522	3.4585	3.0995	3.7534	2.5563	1.7529	1.7529		3.0995	2.5563	3.7534	3.7534	3.7534	4.3091
H12	2.1732	3.4585	2.7522	1.0848	2.7522	4.3091	3.7534	3.7534	2.5563	3.7534	3.0995		1.7529	1.7529	3.7534	2.5563	3.0995
H13	2.1732	2.7522	2.7522	1.0848	3.4585	3.7534	3.0995	2.5563	3.0995	3.7534	2.5563	1.7529		1.7529	4.3091	3.7534	3.7534
H14	2.1732	2.7522	3.4585	1.0848	2.7522	3.7534	2.5563	3.0995	3.7534	4.3091	3.7534	1.7529	1.7529		3.7534	3.0995	2.5563
H15	2.1732	2.7522	2.7522	3.4585	1.0848	2.5563	3.0995	3.7534	3.0995	2.5563	3.7534	3.7534	4.3091	3.7534		1.7529	1.7529
H16	2.1732	3.4585	2.7522	2.7522	1.0848	3.7534	3.7534	4.3091	2.5563	3.0995	3.7534	2.5563	3.7534	3.0995	1.7529		1.7529
H17	2.1732	2.7522	3.4585	2.7522	1.0848	3.0995	2.5563	3.7534	3.7534	3.7534	4.3091	3.0995	3.7534	2.5563	1.7529	1.7529

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	111.104	C1	C2	H7	111.104
C1	C2	H8	111.104	C1	C3	H9	111.104
C1	C3	H10	111.104	C1	C3	H11	111.104
C1	C4	H12	111.104	C1	C4	H13	111.104
C1	C4	H14	111.104	C1	C5	H15	111.104
C1	C5	H16	111.104	C1	C5	H17	111.104
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	107.791	H6	C2	H8	107.791
H7	C2	H8	107.791	H9	C3	H10	107.791
H9	C3	H11	107.791	H10	C3	H11	107.791
H12	C4	H13	107.791	H12	C4	H14	107.791
H13	C4	H14	107.791	H15	C5	H16	107.791
H15	C5	H17	107.791	H16	C5	H17	107.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.857
2	C	-1.773
3	C	-1.773
4	C	-1.773
5	C	-1.773
6	H	0.353
7	H	0.353
8	H	0.353
9	H	0.353
10	H	0.353
11	H	0.353
12	H	0.353
13	H	0.353
14	H	0.353
15	H	0.353
16	H	0.353
17	H	0.353

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	-35.695	0.000	0.000
y	0.000	-35.695	0.000
z	0.000	0.000	-35.695

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	8.987	0.000	0.000
y	0.000	8.987	0.000
z	0.000	0.000	8.987

<r²> (average value of r²) Å²

<r²>	135.341
(<r²>)^1/2	11.634

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

using model chemistry: HF/daug-cc-pVTZ

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/daug-cc-pVTZ

States and conformations

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