CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-197.850376
Energy at 298.15K	-197.863280
HF Energy	-197.850376
Nuclear repulsion energy	198.342104

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	2925	0.00
2	A₁	1436	1389	0.00
3	A₁	728	704	0.00
4	A₂	203	196	0.00
5	E	3074	2974	0.00
5	E	3074	2974	0.00
6	E	1491	1443	0.00
6	E	1491	1443	0.00
7	E	1088	1053	0.00
7	E	1088	1053	0.00
8	E	328	317	0.00
8	E	328	317	0.00
9	T₁	3073	2973	0.00
9	T₁	3073	2973	0.00
9	T₁	3073	2973	0.00
10	T₁	1483	1435	0.00
10	T₁	1483	1435	0.00
10	T₁	1483	1435	0.00
11	T₁	962	931	0.00
11	T₁	962	931	0.00
11	T₁	962	931	0.00
12	T₁	270	261	0.00
12	T₁	270	261	0.00
12	T₁	270	261	0.00
13	T₂	3081	2980	91.05
13	T₂	3081	2980	91.05
13	T₂	3081	2980	91.05
14	T₂	3012	2914	39.41
14	T₂	3012	2914	39.41
14	T₂	3012	2914	39.41
15	T₂	1516	1467	10.70
15	T₂	1516	1467	10.70
15	T₂	1516	1467	10.70
16	T₂	1399	1353	8.23
16	T₂	1399	1353	8.23
16	T₂	1399	1353	8.23
17	T₂	1272	1231	5.09
17	T₂	1272	1231	5.09
17	T₂	1272	1231	5.09
18	T₂	923	893	0.26
18	T₂	923	893	0.26
18	T₂	923	893	0.26
19	T₂	413	400	0.05
19	T₂	413	400	0.05
19	T₂	413	400	0.05

Unscaled Zero Point Vibrational Energy (zpe) 34778.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 33648.4 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.14803	0.14803	0.14803

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.887	0.887	0.887
C3	-0.887	-0.887	0.887
C4	-0.887	0.887	-0.887
C5	0.887	-0.887	-0.887
H6	1.530	0.282	1.530
H7	1.530	1.530	0.282
H8	0.282	1.530	1.530
H9	-1.530	-1.530	0.282
H10	-0.282	-1.530	1.530
H11	-1.530	-0.282	1.530
H12	-1.530	0.282	-1.530
H13	-1.530	1.530	-0.282
H14	-0.282	1.530	-1.530
H15	1.530	-1.530	-0.282
H16	0.282	-1.530	-1.530
H17	1.530	-0.282	-1.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5362	1.5362	1.5362	1.5362	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814	2.1814
C2	1.5362		2.5085	2.5085	2.5085	1.0919	1.0919	1.0919	3.4706	2.7601	2.7601	3.4706	2.7601	2.7601	2.7601	3.4706	2.7601
C3	1.5362	2.5085		2.5085	2.5085	2.7601	3.4706	2.7601	1.0919	1.0919	1.0919	2.7601	2.7601	3.4706	2.7601	2.7601	3.4706
C4	1.5362	2.5085	2.5085		2.5085	3.4706	2.7601	2.7601	2.7601	3.4706	2.7601	1.0919	1.0919	1.0919	3.4706	2.7601	2.7601
C5	1.5362	2.5085	2.5085	2.5085		2.7601	2.7601	3.4706	2.7601	2.7601	3.4706	2.7601	3.4706	2.7601	1.0919	1.0919	1.0919
H6	2.1814	1.0919	2.7601	3.4706	2.7601		1.7645	1.7645	3.7678	2.5617	3.1106	4.3263	3.7678	3.7678	2.5617	3.7678	3.1106
H7	2.1814	1.0919	3.4706	2.7601	2.7601	1.7645		1.7645	4.3263	3.7678	3.7678	3.7678	3.1106	2.5617	3.1106	3.7678	2.5617
H8	2.1814	1.0919	2.7601	2.7601	3.4706	1.7645	1.7645		3.7678	3.1106	2.5617	3.7678	2.5617	3.1106	3.7678	4.3263	3.7678
H9	2.1814	3.4706	1.0919	2.7601	2.7601	3.7678	4.3263	3.7678		1.7645	1.7645	2.5617	3.1106	3.7678	3.1106	2.5617	3.7678
H10	2.1814	2.7601	1.0919	3.4706	2.7601	2.5617	3.7678	3.1106	1.7645		1.7645	3.7678	3.7678	4.3263	2.5617	3.1106	3.7678
H11	2.1814	2.7601	1.0919	2.7601	3.4706	3.1106	3.7678	2.5617	1.7645	1.7645		3.1106	2.5617	3.7678	3.7678	3.7678	4.3263
H12	2.1814	3.4706	2.7601	1.0919	2.7601	4.3263	3.7678	3.7678	2.5617	3.7678	3.1106		1.7645	1.7645	3.7678	2.5617	3.1106
H13	2.1814	2.7601	2.7601	1.0919	3.4706	3.7678	3.1106	2.5617	3.1106	3.7678	2.5617	1.7645		1.7645	4.3263	3.7678	3.7678
H14	2.1814	2.7601	3.4706	1.0919	2.7601	3.7678	2.5617	3.1106	3.7678	4.3263	3.7678	1.7645	1.7645		3.7678	3.1106	2.5617
H15	2.1814	2.7601	2.7601	3.4706	1.0919	2.5617	3.1106	3.7678	3.1106	2.5617	3.7678	3.7678	4.3263	3.7678		1.7645	1.7645
H16	2.1814	3.4706	2.7601	2.7601	1.0919	3.7678	3.7678	4.3263	2.5617	3.1106	3.7678	2.5617	3.7678	3.1106	1.7645		1.7645
H17	2.1814	2.7601	3.4706	2.7601	1.0919	3.1106	2.5617	3.7678	3.7678	3.7678	4.3263	3.1106	3.7678	2.5617	1.7645	1.7645

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	111.084	C1	C2	H7	111.084
C1	C2	H8	111.084	C1	C3	H9	111.084
C1	C3	H10	111.084	C1	C3	H11	111.084
C1	C4	H12	111.084	C1	C4	H13	111.084
C1	C4	H14	111.084	C1	C5	H15	111.084
C1	C5	H16	111.084	C1	C5	H17	111.084
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	107.812	H6	C2	H8	107.812
H7	C2	H8	107.812	H9	C3	H10	107.812
H9	C3	H11	107.812	H10	C3	H11	107.812
H12	C4	H13	107.812	H12	C4	H14	107.812
H13	C4	H14	107.812	H15	C5	H16	107.812
H15	C5	H17	107.812	H16	C5	H17	107.812

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	2.606
2	C	-1.124
3	C	-1.124
4	C	-1.124
5	C	-1.124
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157

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	-35.955	0.000	0.000
y	0.000	-35.955	0.000
z	0.000	0.000	-35.955

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	9.765	0.000	0.000
y	0.000	9.765	0.000
z	0.000	0.000	9.765

<r²> (average value of r²) Å²

<r²>	136.195
(<r²>)^1/2	11.670

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

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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