CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-197.773251
Energy at 298.15K	-197.786410
Nuclear repulsion energy	198.809165

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3031	2915	0.00
2	A₁	1429	1374	0.00
3	A₁	738	709	0.00
4	A₂	249	239	0.00
5	E	3096	2977	0.00
5	E	3096	2977	0.00
6	E	1486	1429	0.00
6	E	1486	1429	0.00
7	E	1090	1048	0.00
7	E	1090	1048	0.00
8	E	333	320	0.00
8	E	333	320	0.00
9	T₁	3095	2976	0.00
9	T₁	3095	2976	0.00
9	T₁	3095	2976	0.00
10	T₁	1479	1422	0.00
10	T₁	1479	1422	0.00
10	T₁	1479	1422	0.00
11	T₁	960	923	0.00
11	T₁	960	923	0.00
11	T₁	960	923	0.00
12	T₁	312	300	0.00
12	T₁	312	300	0.00
12	T₁	312	300	0.00
13	T₂	3099	2980	83.13
13	T₂	3099	2980	83.13
13	T₂	3099	2980	83.13
14	T₂	3024	2908	39.67
14	T₂	3024	2908	39.67
14	T₂	3024	2908	39.67
15	T₂	1516	1458	10.58
15	T₂	1516	1458	10.58
15	T₂	1516	1458	10.58
16	T₂	1391	1338	10.52
16	T₂	1391	1338	10.52
16	T₂	1391	1338	10.52
17	T₂	1280	1230	5.29
17	T₂	1280	1230	5.29
17	T₂	1280	1230	5.29
18	T₂	940	904	0.67
18	T₂	940	904	0.67
18	T₂	940	904	0.67
19	T₂	417	401	0.02
19	T₂	417	401	0.02
19	T₂	417	401	0.02

Unscaled Zero Point Vibrational Energy (zpe) 34994.9 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33651.1 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 B3PW91/cc-pVTZ

A	B	C
0.14893	0.14893	0.14893

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.884	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	1.527	0.279	1.527
H7	1.527	1.527	0.279
H8	0.279	1.527	1.527
H9	-1.527	-1.527	0.279
H10	-0.279	-1.527	1.527
H11	-1.527	-0.279	1.527
H12	-1.527	0.279	-1.527
H13	-1.527	1.527	-0.279
H14	-0.279	1.527	-1.527
H15	1.527	-1.527	-0.279
H16	0.279	-1.527	-1.527
H17	1.527	-0.279	-1.527

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5304	1.5304	1.5304	1.5304	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778	2.1778
C2	1.5304		2.4992	2.4992	2.4992	1.0929	1.0929	1.0929	3.4627	2.7527	2.7527	3.4627	2.7527	2.7527	2.7527	3.4627	2.7527
C3	1.5304	2.4992		2.4992	2.4992	2.7527	3.4627	2.7527	1.0929	1.0929	1.0929	2.7527	2.7527	3.4627	2.7527	2.7527	3.4627
C4	1.5304	2.4992	2.4992		2.4992	3.4627	2.7527	2.7527	2.7527	3.4627	2.7527	1.0929	1.0929	1.0929	3.4627	2.7527	2.7527
C5	1.5304	2.4992	2.4992	2.4992		2.7527	2.7527	3.4627	2.7527	2.7527	3.4627	2.7527	3.4627	2.7527	1.0929	1.0929	1.0929
H6	2.1778	1.0929	2.7527	3.4627	2.7527		1.7656	1.7656	3.7617	2.5541	3.1050	4.3197	3.7617	3.7617	2.5541	3.7617	3.1050
H7	2.1778	1.0929	3.4627	2.7527	2.7527	1.7656		1.7656	4.3197	3.7617	3.7617	3.7617	3.1050	2.5541	3.1050	3.7617	2.5541
H8	2.1778	1.0929	2.7527	2.7527	3.4627	1.7656	1.7656		3.7617	3.1050	2.5541	3.7617	2.5541	3.1050	3.7617	4.3197	3.7617
H9	2.1778	3.4627	1.0929	2.7527	2.7527	3.7617	4.3197	3.7617		1.7656	1.7656	2.5541	3.1050	3.7617	3.1050	2.5541	3.7617
H10	2.1778	2.7527	1.0929	3.4627	2.7527	2.5541	3.7617	3.1050	1.7656		1.7656	3.7617	3.7617	4.3197	2.5541	3.1050	3.7617
H11	2.1778	2.7527	1.0929	2.7527	3.4627	3.1050	3.7617	2.5541	1.7656	1.7656		3.1050	2.5541	3.7617	3.7617	3.7617	4.3197
H12	2.1778	3.4627	2.7527	1.0929	2.7527	4.3197	3.7617	3.7617	2.5541	3.7617	3.1050		1.7656	1.7656	3.7617	2.5541	3.1050
H13	2.1778	2.7527	2.7527	1.0929	3.4627	3.7617	3.1050	2.5541	3.1050	3.7617	2.5541	1.7656		1.7656	4.3197	3.7617	3.7617
H14	2.1778	2.7527	3.4627	1.0929	2.7527	3.7617	2.5541	3.1050	3.7617	4.3197	3.7617	1.7656	1.7656		3.7617	3.1050	2.5541
H15	2.1778	2.7527	2.7527	3.4627	1.0929	2.5541	3.1050	3.7617	3.1050	2.5541	3.7617	3.7617	4.3197	3.7617		1.7656	1.7656
H16	2.1778	3.4627	2.7527	2.7527	1.0929	3.7617	3.7617	4.3197	2.5541	3.1050	3.7617	2.5541	3.7617	3.1050	1.7656		1.7656
H17	2.1778	2.7527	3.4627	2.7527	1.0929	3.1050	2.5541	3.7617	3.7617	3.7617	4.3197	3.1050	3.7617	2.5541	1.7656	1.7656

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	111.134	C1	C2	H7	111.134
C1	C2	H8	111.134	C1	C3	H9	111.134
C1	C3	H10	111.134	C1	C3	H11	111.134
C1	C4	H12	111.134	C1	C4	H13	111.134
C1	C4	H14	111.134	C1	C5	H15	111.134
C1	C5	H16	111.134	C1	C5	H17	111.134
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	107.758	H6	C2	H8	107.758
H7	C2	H8	107.758	H9	C3	H10	107.758
H9	C3	H11	107.758	H10	C3	H11	107.758
H12	C4	H13	107.758	H12	C4	H14	107.758
H13	C4	H14	107.758	H15	C5	H16	107.758
H15	C5	H17	107.758	H16	C5	H17	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.034
2	C	-0.273
3	C	-0.273
4	C	-0.273
5	C	-0.273
6	H	0.088
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.088
11	H	0.088
12	H	0.088
13	H	0.088
14	H	0.088
15	H	0.088
16	H	0.088
17	H	0.088

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	0.000	0.000	0.000	0.000
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.328	0.000	0.000
y	0.000	-35.328	0.000
z	0.000	0.000	-35.328

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>	135.191
(<r²>)^1/2	11.627

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

using model chemistry: B3PW91/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: B3PW91/cc-pVTZ

States and conformations

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