CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-197.760100
Energy at 298.15K	-197.773324
Nuclear repulsion energy	198.834446

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3052	2913	0.00
2	A₁	1454	1387	0.00
3	A₁	749	715	0.00
4	A₂	251	239	0.00
5	E	3117	2975	0.00
5	E	3117	2975	0.00
6	E	1512	1443	0.00
6	E	1512	1443	0.00
7	E	1103	1052	0.00
7	E	1103	1052	0.00
8	E	339	323	0.00
8	E	339	323	0.00
9	T₁	3116	2974	0.00
9	T₁	3116	2974	0.00
9	T₁	3116	2974	0.00
10	T₁	1504	1435	0.00
10	T₁	1504	1435	0.00
10	T₁	1504	1435	0.00
11	T₁	972	927	0.00
11	T₁	972	927	0.00
11	T₁	972	927	0.00
12	T₁	321	306	0.00
12	T₁	321	306	0.00
12	T₁	321	306	0.00
13	T₂	3121	2979	101.33
13	T₂	3121	2979	101.33
13	T₂	3121	2979	101.33
14	T₂	3043	2904	43.65
14	T₂	3043	2904	43.65
14	T₂	3043	2904	43.65
15	T₂	1544	1474	13.70
15	T₂	1544	1474	13.70
15	T₂	1544	1474	13.70
16	T₂	1415	1350	13.62
16	T₂	1415	1350	13.62
16	T₂	1415	1350	13.62
17	T₂	1297	1238	5.02
17	T₂	1297	1238	5.02
17	T₂	1297	1238	5.02
18	T₂	955	912	0.96
18	T₂	955	912	0.96
18	T₂	955	912	0.96
19	T₂	423	403	0.03
19	T₂	423	403	0.03
19	T₂	423	403	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35388.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 33774.3 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 mPW1PW91/6-311G*

A	B	C
0.14902	0.14902	0.14902

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.883	0.883	0.883
C3	-0.883	-0.883	0.883
C4	-0.883	0.883	-0.883
C5	0.883	-0.883	-0.883
H6	1.528	0.280	1.528
H7	1.528	1.528	0.280
H8	0.280	1.528	1.528
H9	-1.528	-1.528	0.280
H10	-0.280	-1.528	1.528
H11	-1.528	-0.280	1.528
H12	-1.528	0.280	-1.528
H13	-1.528	1.528	-0.280
H14	-0.280	1.528	-1.528
H15	1.528	-1.528	-0.280
H16	0.280	-1.528	-1.528
H17	1.528	-0.280	-1.528

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5293	1.5293	1.5293	1.5293	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789	2.1789
C2	1.5293		2.4973	2.4973	2.4973	1.0937	1.0937	1.0937	3.4626	2.7532	2.7532	3.4626	2.7532	2.7532	2.7532	3.4626	2.7532
C3	1.5293	2.4973		2.4973	2.4973	2.7532	3.4626	2.7532	1.0937	1.0937	1.0937	2.7532	2.7532	3.4626	2.7532	2.7532	3.4626
C4	1.5293	2.4973	2.4973		2.4973	3.4626	2.7532	2.7532	2.7532	3.4626	2.7532	1.0937	1.0937	1.0937	3.4626	2.7532	2.7532
C5	1.5293	2.4973	2.4973	2.4973		2.7532	2.7532	3.4626	2.7532	2.7532	3.4626	2.7532	3.4626	2.7532	1.0937	1.0937	1.0937
H6	2.1789	1.0937	2.7532	3.4626	2.7532		1.7654	1.7654	3.7637	2.5564	3.1068	4.3218	3.7637	3.7637	2.5564	3.7637	3.1068
H7	2.1789	1.0937	3.4626	2.7532	2.7532	1.7654		1.7654	4.3218	3.7637	3.7637	3.7637	3.1068	2.5564	3.1068	3.7637	2.5564
H8	2.1789	1.0937	2.7532	2.7532	3.4626	1.7654	1.7654		3.7637	3.1068	2.5564	3.7637	2.5564	3.1068	3.7637	4.3218	3.7637
H9	2.1789	3.4626	1.0937	2.7532	2.7532	3.7637	4.3218	3.7637		1.7654	1.7654	2.5564	3.1068	3.7637	3.1068	2.5564	3.7637
H10	2.1789	2.7532	1.0937	3.4626	2.7532	2.5564	3.7637	3.1068	1.7654		1.7654	3.7637	3.7637	4.3218	2.5564	3.1068	3.7637
H11	2.1789	2.7532	1.0937	2.7532	3.4626	3.1068	3.7637	2.5564	1.7654	1.7654		3.1068	2.5564	3.7637	3.7637	3.7637	4.3218
H12	2.1789	3.4626	2.7532	1.0937	2.7532	4.3218	3.7637	3.7637	2.5564	3.7637	3.1068		1.7654	1.7654	3.7637	2.5564	3.1068
H13	2.1789	2.7532	2.7532	1.0937	3.4626	3.7637	3.1068	2.5564	3.1068	3.7637	2.5564	1.7654		1.7654	4.3218	3.7637	3.7637
H14	2.1789	2.7532	3.4626	1.0937	2.7532	3.7637	2.5564	3.1068	3.7637	4.3218	3.7637	1.7654	1.7654		3.7637	3.1068	2.5564
H15	2.1789	2.7532	2.7532	3.4626	1.0937	2.5564	3.1068	3.7637	3.1068	2.5564	3.7637	3.7637	4.3218	3.7637		1.7654	1.7654
H16	2.1789	3.4626	2.7532	2.7532	1.0937	3.7637	3.7637	4.3218	2.5564	3.1068	3.7637	2.5564	3.7637	3.1068	1.7654		1.7654
H17	2.1789	2.7532	3.4626	2.7532	1.0937	3.1068	2.5564	3.7637	3.7637	3.7637	4.3218	3.1068	3.7637	2.5564	1.7654	1.7654

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	111.258	C1	C2	H7	111.258
C1	C2	H8	111.258	C1	C3	H9	111.258
C1	C3	H10	111.258	C1	C3	H11	111.258
C1	C4	H12	111.258	C1	C4	H13	111.258
C1	C4	H14	111.258	C1	C5	H15	111.258
C1	C5	H16	111.258	C1	C5	H17	111.258
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	107.627	H6	C2	H8	107.627
H7	C2	H8	107.627	H9	C3	H10	107.627
H9	C3	H11	107.627	H10	C3	H11	107.627
H12	C4	H13	107.627	H12	C4	H14	107.627
H13	C4	H14	107.627	H15	C5	H16	107.627
H15	C5	H17	107.627	H16	C5	H17	107.627

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.615
3	C	-0.615
4	C	-0.615
5	C	-0.615
6	H	0.220
7	H	0.220
8	H	0.220
9	H	0.220
10	H	0.220
11	H	0.220
12	H	0.220
13	H	0.220
14	H	0.220
15	H	0.220
16	H	0.220
17	H	0.220

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	-35.407	0.000	0.000
y	0.000	-35.407	0.000
z	0.000	0.000	-35.407

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	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>	135.218
(<r²>)^1/2	11.628

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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