CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-197.744128
Energy at 298.15K	-197.757358
Nuclear repulsion energy	198.475672

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2924	0.00
2	A₁	1426	1367	0.00
3	A₁	751	720	0.00
4	A₂	240	230	0.00
5	E	3127	2997	0.00
5	E	3127	2997	0.00
6	E	1475	1414	0.00
6	E	1475	1414	0.00
7	E	1088	1042	0.00
7	E	1088	1042	0.00
8	E	341	327	0.00
8	E	341	327	0.00
9	T₁	3125	2995	0.00
9	T₁	3125	2995	0.00
9	T₁	3125	2995	0.00
10	T₁	1469	1408	0.00
10	T₁	1469	1408	0.00
10	T₁	1469	1408	0.00
11	T₁	958	918	0.00
11	T₁	958	918	0.00
11	T₁	958	918	0.00
12	T₁	317	304	0.00
12	T₁	317	304	0.00
12	T₁	317	304	0.00
13	T₂	3130	3000	87.57
13	T₂	3130	3000	87.57
13	T₂	3130	3000	87.57
14	T₂	3043	2916	41.11
14	T₂	3043	2916	41.11
14	T₂	3043	2916	41.11
15	T₂	1508	1445	10.23
15	T₂	1508	1445	10.23
15	T₂	1508	1445	10.23
16	T₂	1388	1330	11.95
16	T₂	1388	1330	11.95
16	T₂	1388	1330	11.95
17	T₂	1286	1233	4.14
17	T₂	1286	1233	4.14
17	T₂	1286	1233	4.14
18	T₂	952	912	0.71
18	T₂	952	912	0.71
18	T₂	952	912	0.71
19	T₂	429	411	0.03
19	T₂	429	411	0.03
19	T₂	429	411	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35173.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33706.7 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.14863	0.14863	0.14863

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

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	1.531	0.276	1.531
H7	1.531	1.531	0.276
H8	0.276	1.531	1.531
H9	-1.531	-1.531	0.276
H10	-0.276	-1.531	1.531
H11	-1.531	-0.276	1.531
H12	-1.531	0.276	-1.531
H13	-1.531	1.531	-0.276
H14	-0.276	1.531	-1.531
H15	1.531	-1.531	-0.276
H16	0.276	-1.531	-1.531
H17	1.531	-0.276	-1.531

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5312	1.5312	1.5312	1.5312	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822	2.1822
C2	1.5312		2.5004	2.5004	2.5004	1.0983	1.0983	1.0983	3.4686	2.7558	2.7558	3.4686	2.7558	2.7558	2.7558	3.4686	2.7558
C3	1.5312	2.5004		2.5004	2.5004	2.7558	3.4686	2.7558	1.0983	1.0983	1.0983	2.7558	2.7558	3.4686	2.7558	2.7558	3.4686
C4	1.5312	2.5004	2.5004		2.5004	3.4686	2.7558	2.7558	2.7558	3.4686	2.7558	1.0983	1.0983	1.0983	3.4686	2.7558	2.7558
C5	1.5312	2.5004	2.5004	2.5004		2.7558	2.7558	3.4686	2.7558	2.7558	3.4686	2.7558	3.4686	2.7558	1.0983	1.0983	1.0983
H6	2.1822	1.0983	2.7558	3.4686	2.7558		1.7745	1.7745	3.7697	2.5549	3.1107	4.3295	3.7697	3.7697	2.5549	3.7697	3.1107
H7	2.1822	1.0983	3.4686	2.7558	2.7558	1.7745		1.7745	4.3295	3.7697	3.7697	3.7697	3.1107	2.5549	3.1107	3.7697	2.5549
H8	2.1822	1.0983	2.7558	2.7558	3.4686	1.7745	1.7745		3.7697	3.1107	2.5549	3.7697	2.5549	3.1107	3.7697	4.3295	3.7697
H9	2.1822	3.4686	1.0983	2.7558	2.7558	3.7697	4.3295	3.7697		1.7745	1.7745	2.5549	3.1107	3.7697	3.1107	2.5549	3.7697
H10	2.1822	2.7558	1.0983	3.4686	2.7558	2.5549	3.7697	3.1107	1.7745		1.7745	3.7697	3.7697	4.3295	2.5549	3.1107	3.7697
H11	2.1822	2.7558	1.0983	2.7558	3.4686	3.1107	3.7697	2.5549	1.7745	1.7745		3.1107	2.5549	3.7697	3.7697	3.7697	4.3295
H12	2.1822	3.4686	2.7558	1.0983	2.7558	4.3295	3.7697	3.7697	2.5549	3.7697	3.1107		1.7745	1.7745	3.7697	2.5549	3.1107
H13	2.1822	2.7558	2.7558	1.0983	3.4686	3.7697	3.1107	2.5549	3.1107	3.7697	2.5549	1.7745		1.7745	4.3295	3.7697	3.7697
H14	2.1822	2.7558	3.4686	1.0983	2.7558	3.7697	2.5549	3.1107	3.7697	4.3295	3.7697	1.7745	1.7745		3.7697	3.1107	2.5549
H15	2.1822	2.7558	2.7558	3.4686	1.0983	2.5549	3.1107	3.7697	3.1107	2.5549	3.7697	3.7697	4.3295	3.7697		1.7745	1.7745
H16	2.1822	3.4686	2.7558	2.7558	1.0983	3.7697	3.7697	4.3295	2.5549	3.1107	3.7697	2.5549	3.7697	3.1107	1.7745		1.7745
H17	2.1822	2.7558	3.4686	2.7558	1.0983	3.1107	2.5549	3.7697	3.7697	3.7697	4.3295	3.1107	3.7697	2.5549	1.7745	1.7745

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	111.115	C1	C2	H7	111.115
C1	C2	H8	111.115	C1	C3	H9	111.115
C1	C3	H10	111.115	C1	C3	H11	111.115
C1	C4	H12	111.115	C1	C4	H13	111.115
C1	C4	H14	111.115	C1	C5	H15	111.115
C1	C5	H16	111.115	C1	C5	H17	111.115
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	107.779	H6	C2	H8	107.779
H7	C2	H8	107.779	H9	C3	H10	107.779
H9	C3	H11	107.779	H10	C3	H11	107.779
H12	C4	H13	107.779	H12	C4	H14	107.779
H13	C4	H14	107.779	H15	C5	H16	107.779
H15	C5	H17	107.779	H16	C5	H17	107.779

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-4.228
2	C	1.370
3	C	1.370
4	C	1.370
5	C	1.370
6	H	-0.104
7	H	-0.104
8	H	-0.104
9	H	-0.104
10	H	-0.104
11	H	-0.104
12	H	-0.104
13	H	-0.104
14	H	-0.104
15	H	-0.104
16	H	-0.104
17	H	-0.104

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	-35.539	0.000	0.000
y	0.000	-35.539	0.000
z	0.000	0.000	-35.539

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	9.692	0.000	0.000
y	0.000	9.692	0.000
z	0.000	0.000	9.692

<r²> (average value of r²) Å²

<r²>	135.610
(<r²>)^1/2	11.645

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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: mPW1PW91/aug-cc-pVDZ

States and conformations

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