CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-196.409071
Energy at 298.15K	-196.422369
HF Energy	-196.409071
Nuclear repulsion energy	199.030671

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2866	0.00
2	A₁	1562	1416	0.00
3	A₁	769	697	0.00
4	A₂	207	187	0.00
5	E	3204	2904	0.00
5	E	3204	2904	0.00
6	E	1607	1457	0.00
6	E	1607	1457	0.00
7	E	1180	1069	0.00
7	E	1180	1069	0.00
8	E	351	318	0.00
8	E	351	318	0.00
9	T₁	3203	2903	0.00
9	T₁	3203	2903	0.00
9	T₁	3203	2903	0.00
10	T₁	1600	1451	0.00
10	T₁	1600	1451	0.00
10	T₁	1600	1451	0.00
11	T₁	1036	939	0.00
11	T₁	1036	939	0.00
11	T₁	1036	939	0.00
12	T₁	294	267	0.00
12	T₁	294	267	0.00
12	T₁	294	267	0.00
13	T₂	3215	2914	128.60
13	T₂	3215	2914	128.60
13	T₂	3215	2914	128.60
14	T₂	3147	2852	45.26
14	T₂	3147	2852	45.26
14	T₂	3147	2852	45.26
15	T₂	1634	1481	8.73
15	T₂	1634	1481	8.73
15	T₂	1634	1481	8.73
16	T₂	1525	1383	7.40
16	T₂	1525	1383	7.40
16	T₂	1525	1383	7.40
17	T₂	1383	1254	4.63
17	T₂	1383	1254	4.63
17	T₂	1383	1254	4.63
18	T₂	992	899	0.11
18	T₂	992	899	0.11
18	T₂	992	899	0.11
19	T₂	445	403	0.05
19	T₂	445	403	0.05
19	T₂	445	403	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36901.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 33447.6 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 HF/Def2TZVPP

A	B	C
0.14887	0.14887	0.14887

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

Geometric Data calculated at HF/Def2TZVPP

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	1.523	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		1.5319	1.5319	1.5319	1.5319	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724	2.1724
C2	1.5319		2.5016	2.5016	2.5016	1.0846	1.0846	1.0846	3.4573	2.7510	2.7510	3.4573	2.7510	2.7510	2.7510	3.4573	2.7510
C3	1.5319	2.5016		2.5016	2.5016	2.7510	3.4573	2.7510	1.0846	1.0846	1.0846	2.7510	2.7510	3.4573	2.7510	2.7510	3.4573
C4	1.5319	2.5016	2.5016		2.5016	3.4573	2.7510	2.7510	2.7510	3.4573	2.7510	1.0846	1.0846	1.0846	3.4573	2.7510	2.7510
C5	1.5319	2.5016	2.5016	2.5016		2.7510	2.7510	3.4573	2.7510	2.7510	3.4573	2.7510	3.4573	2.7510	1.0846	1.0846	1.0846
H6	2.1724	1.0846	2.7510	3.4573	2.7510		1.7528	1.7528	3.7520	2.5549	3.0983	4.3076	3.7520	3.7520	2.5549	3.7520	3.0983
H7	2.1724	1.0846	3.4573	2.7510	2.7510	1.7528		1.7528	4.3076	3.7520	3.7520	3.7520	3.0983	2.5549	3.0983	3.7520	2.5549
H8	2.1724	1.0846	2.7510	2.7510	3.4573	1.7528	1.7528		3.7520	3.0983	2.5549	3.7520	2.5549	3.0983	3.7520	4.3076	3.7520
H9	2.1724	3.4573	1.0846	2.7510	2.7510	3.7520	4.3076	3.7520		1.7528	1.7528	2.5549	3.0983	3.7520	3.0983	2.5549	3.7520
H10	2.1724	2.7510	1.0846	3.4573	2.7510	2.5549	3.7520	3.0983	1.7528		1.7528	3.7520	3.7520	4.3076	2.5549	3.0983	3.7520
H11	2.1724	2.7510	1.0846	2.7510	3.4573	3.0983	3.7520	2.5549	1.7528	1.7528		3.0983	2.5549	3.7520	3.7520	3.7520	4.3076
H12	2.1724	3.4573	2.7510	1.0846	2.7510	4.3076	3.7520	3.7520	2.5549	3.7520	3.0983		1.7528	1.7528	3.7520	2.5549	3.0983
H13	2.1724	2.7510	2.7510	1.0846	3.4573	3.7520	3.0983	2.5549	3.0983	3.7520	2.5549	1.7528		1.7528	4.3076	3.7520	3.7520
H14	2.1724	2.7510	3.4573	1.0846	2.7510	3.7520	2.5549	3.0983	3.7520	4.3076	3.7520	1.7528	1.7528		3.7520	3.0983	2.5549
H15	2.1724	2.7510	2.7510	3.4573	1.0846	2.5549	3.0983	3.7520	3.0983	2.5549	3.7520	3.7520	4.3076	3.7520		1.7528	1.7528
H16	2.1724	3.4573	2.7510	2.7510	1.0846	3.7520	3.7520	4.3076	2.5549	3.0983	3.7520	2.5549	3.7520	3.0983	1.7528		1.7528
H17	2.1724	2.7510	3.4573	2.7510	1.0846	3.0983	2.5549	3.7520	3.7520	3.7520	4.3076	3.0983	3.7520	2.5549	1.7528	1.7528

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	111.094	C1	C2	H7	111.094
C1	C2	H8	111.094	C1	C3	H9	111.094
C1	C3	H10	111.094	C1	C3	H11	111.094
C1	C4	H12	111.094	C1	C4	H13	111.094
C1	C4	H14	111.094	C1	C5	H15	111.094
C1	C5	H16	111.094	C1	C5	H17	111.094
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	107.800	H6	C2	H8	107.800
H7	C2	H8	107.800	H9	C3	H10	107.800
H9	C3	H11	107.800	H10	C3	H11	107.800
H12	C4	H13	107.800	H12	C4	H14	107.800
H13	C4	H14	107.800	H15	C5	H16	107.800
H15	C5	H17	107.800	H16	C5	H17	107.800

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.286
2	C	-0.245
3	C	-0.245
4	C	-0.245
5	C	-0.245
6	H	0.058
7	H	0.058
8	H	0.058
9	H	0.058
10	H	0.058
11	H	0.058
12	H	0.058
13	H	0.058
14	H	0.058
15	H	0.058
16	H	0.058
17	H	0.058

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	-35.717	0.000	0.000
y	0.000	-35.717	0.000
z	0.000	0.000	-35.717

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	8.813	0.000	0.000
y	0.000	8.813	0.000
z	0.000	0.000	8.813

<r²> (average value of r²) Å²

<r²>	135.354
(<r²>)^1/2	11.634

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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