CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-197.474568
Energy at 298.15K	-197.487548
Nuclear repulsion energy	196.939474

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2948	0.00
2	A₁	1366	1358	0.00
3	A₁	727	723	0.00
4	A₂	239	237	0.00
5	E	3042	3025	0.00
5	E	3042	3025	0.00
6	E	1412	1404	0.00
6	E	1412	1404	0.00
7	E	1043	1037	0.00
7	E	1043	1037	0.00
8	E	326	325	0.00
8	E	326	325	0.00
9	T₁	3042	3024	0.00
9	T₁	3042	3024	0.00
9	T₁	3042	3024	0.00
10	T₁	1404	1396	0.00
10	T₁	1404	1396	0.00
10	T₁	1404	1396	0.00
11	T₁	920	914	0.00
11	T₁	920	914	0.00
11	T₁	920	914	0.00
12	T₁	308	307	0.00
12	T₁	308	307	0.00
12	T₁	308	307	0.00
13	T₂	3045	3027	74.00
13	T₂	3045	3027	74.00
13	T₂	3045	3027	74.00
14	T₂	2959	2942	38.90
14	T₂	2959	2942	38.90
14	T₂	2959	2942	38.90
15	T₂	1445	1437	8.17
15	T₂	1445	1437	8.17
15	T₂	1445	1437	8.17
16	T₂	1327	1320	6.26
16	T₂	1327	1320	6.26
16	T₂	1327	1320	6.26
17	T₂	1231	1224	6.34
17	T₂	1231	1224	6.34
17	T₂	1231	1224	6.34
18	T₂	917	912	0.91
18	T₂	917	912	0.91
18	T₂	917	912	0.91
19	T₂	410	408	0.03
19	T₂	410	408	0.03
19	T₂	410	408	0.03

Unscaled Zero Point Vibrational Energy (zpe) 33983.8 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 33786.6 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 PBEPBE/cc-pVDZ

A	B	C
0.14652	0.14652	0.14652

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.890	0.890	0.890
C3	-0.890	-0.890	0.890
C4	-0.890	0.890	-0.890
C5	0.890	-0.890	-0.890
H6	1.544	0.276	1.544
H7	1.544	1.544	0.276
H8	0.276	1.544	1.544
H9	-1.544	-1.544	0.276
H10	-0.276	-1.544	1.544
H11	-1.544	-0.276	1.544
H12	-1.544	0.276	-1.544
H13	-1.544	1.544	-0.276
H14	-0.276	1.544	-1.544
H15	1.544	-1.544	-0.276
H16	0.276	-1.544	-1.544
H17	1.544	-0.276	-1.544

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5411	1.5411	1.5411	1.5411	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009	2.2009
C2	1.5411		2.5166	2.5166	2.5166	1.1101	1.1101	1.1101	3.4960	2.7768	2.7768	3.4960	2.7768	2.7768	2.7768	3.4960	2.7768
C3	1.5411	2.5166		2.5166	2.5166	2.7768	3.4960	2.7768	1.1101	1.1101	1.1101	2.7768	2.7768	3.4960	2.7768	2.7768	3.4960
C4	1.5411	2.5166	2.5166		2.5166	3.4960	2.7768	2.7768	2.7768	3.4960	2.7768	1.1101	1.1101	1.1101	3.4960	2.7768	2.7768
C5	1.5411	2.5166	2.5166	2.5166		2.7768	2.7768	3.4960	2.7768	2.7768	3.4960	2.7768	3.4960	2.7768	1.1101	1.1101	1.1101
H6	2.2009	1.1101	2.7768	3.4960	2.7768		1.7927	1.7927	3.8021	2.5743	3.1370	4.3670	3.8021	3.8021	2.5743	3.8021	3.1370
H7	2.2009	1.1101	3.4960	2.7768	2.7768	1.7927		1.7927	4.3670	3.8021	3.8021	3.8021	3.1370	2.5743	3.1370	3.8021	2.5743
H8	2.2009	1.1101	2.7768	2.7768	3.4960	1.7927	1.7927		3.8021	3.1370	2.5743	3.8021	2.5743	3.1370	3.8021	4.3670	3.8021
H9	2.2009	3.4960	1.1101	2.7768	2.7768	3.8021	4.3670	3.8021		1.7927	1.7927	2.5743	3.1370	3.8021	3.1370	2.5743	3.8021
H10	2.2009	2.7768	1.1101	3.4960	2.7768	2.5743	3.8021	3.1370	1.7927		1.7927	3.8021	3.8021	4.3670	2.5743	3.1370	3.8021
H11	2.2009	2.7768	1.1101	2.7768	3.4960	3.1370	3.8021	2.5743	1.7927	1.7927		3.1370	2.5743	3.8021	3.8021	3.8021	4.3670
H12	2.2009	3.4960	2.7768	1.1101	2.7768	4.3670	3.8021	3.8021	2.5743	3.8021	3.1370		1.7927	1.7927	3.8021	2.5743	3.1370
H13	2.2009	2.7768	2.7768	1.1101	3.4960	3.8021	3.1370	2.5743	3.1370	3.8021	2.5743	1.7927		1.7927	4.3670	3.8021	3.8021
H14	2.2009	2.7768	3.4960	1.1101	2.7768	3.8021	2.5743	3.1370	3.8021	4.3670	3.8021	1.7927	1.7927		3.8021	3.1370	2.5743
H15	2.2009	2.7768	2.7768	3.4960	1.1101	2.5743	3.1370	3.8021	3.1370	2.5743	3.8021	3.8021	4.3670	3.8021		1.7927	1.7927
H16	2.2009	3.4960	2.7768	2.7768	1.1101	3.8021	3.8021	4.3670	2.5743	3.1370	3.8021	2.5743	3.8021	3.1370	1.7927		1.7927
H17	2.2009	2.7768	3.4960	2.7768	1.1101	3.1370	2.5743	3.8021	3.8021	3.8021	4.3670	3.1370	3.8021	2.5743	1.7927	1.7927

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	111.190	C1	C2	H7	111.190
C1	C2	H8	111.190	C1	C3	H9	111.190
C1	C3	H10	111.190	C1	C3	H11	111.190
C1	C4	H12	111.190	C1	C4	H13	111.190
C1	C4	H14	111.190	C1	C5	H15	111.190
C1	C5	H16	111.190	C1	C5	H17	111.190
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	107.699	H6	C2	H8	107.699
H7	C2	H8	107.699	H9	C3	H10	107.699
H9	C3	H11	107.699	H10	C3	H11	107.699
H12	C4	H13	107.699	H12	C4	H14	107.699
H13	C4	H14	107.699	H15	C5	H16	107.699
H15	C5	H17	107.699	H16	C5	H17	107.699

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.344
2	C	0.027
3	C	0.027
4	C	0.027
5	C	0.027
6	H	0.020
7	H	0.020
8	H	0.020
9	H	0.020
10	H	0.020
11	H	0.020
12	H	0.020
13	H	0.020
14	H	0.020
15	H	0.020
16	H	0.020
17	H	0.020

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	-35.420	0.000	0.000
y	0.000	-35.420	0.000
z	0.000	0.000	-35.420

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	8.965	0.000	0.000
y	0.000	8.965	0.000
z	0.000	0.000	8.965

<r²> (average value of r²) Å²

<r²>	137.252
(<r²>)^1/2	11.715

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVDZ

States and conformations

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