CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-196.721350
Energy at 298.15K	-196.734134
HF Energy	-196.270780
Nuclear repulsion energy	195.275632

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 MP2/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3005	2901	0.00
2	A₁	1472	1421	0.00
3	A₁	717	692	0.00
4	A₂	154	148	0.00
5	E	3102	2995	0.00
5	E	3102	2995	0.00
6	E	1531	1478	0.00
6	E	1531	1478	0.00
7	E	1112	1074	0.00
7	E	1112	1074	0.00
8	E	329	317	0.00
8	E	329	317	0.00
9	T₁	3098	2990	0.00
9	T₁	3098	2990	0.00
9	T₁	3098	2990	0.00
10	T₁	1522	1469	0.00
10	T₁	1522	1469	0.00
10	T₁	1522	1469	0.00
11	T₁	983	949	0.00
11	T₁	983	949	0.00
11	T₁	983	949	0.00
12	T₁	258	249	0.00
12	T₁	258	249	0.00
12	T₁	258	249	0.00
13	T₂	3109	3001	114.35
13	T₂	3109	3001	114.35
13	T₂	3109	3001	114.35
14	T₂	2999	2895	48.91
14	T₂	2999	2895	48.91
14	T₂	2999	2895	48.91
15	T₂	1551	1497	16.65
15	T₂	1551	1497	16.65
15	T₂	1551	1497	16.65
16	T₂	1438	1388	15.43
16	T₂	1438	1388	15.43
16	T₂	1438	1388	15.43
17	T₂	1308	1263	8.57
17	T₂	1308	1263	8.57
17	T₂	1308	1263	8.57
18	T₂	943	910	0.54
18	T₂	943	910	0.54
18	T₂	943	910	0.54
19	T₂	419	404	0.00
19	T₂	419	404	0.00
19	T₂	419	404	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35188.1 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 33967.1 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 MP2/SDD

A	B	C
0.14338	0.14338	0.14338

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

Geometric Data calculated at MP2/SDD

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.902	0.902	0.902
C3	-0.902	-0.902	0.902
C4	-0.902	0.902	-0.902
C5	0.902	-0.902	-0.902
H6	1.551	0.282	1.551
H7	1.551	1.551	0.282
H8	0.282	1.551	1.551
H9	-1.551	-1.551	0.282
H10	-0.282	-1.551	1.551
H11	-1.551	-0.282	1.551
H12	-1.551	0.282	-1.551
H13	-1.551	1.551	-0.282
H14	-0.282	1.551	-1.551
H15	1.551	-1.551	-0.282
H16	0.282	-1.551	-1.551
H17	1.551	-0.282	-1.551

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5628	1.5628	1.5628	1.5628	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111	2.2111
C2	1.5628		2.5521	2.5521	2.5521	1.1070	1.1070	1.1070	3.5240	2.8000	2.8000	3.5240	2.8000	2.8000	2.8000	3.5240	2.8000
C3	1.5628	2.5521		2.5521	2.5521	2.8000	3.5240	2.8000	1.1070	1.1070	1.1070	2.8000	2.8000	3.5240	2.8000	2.8000	3.5240
C4	1.5628	2.5521	2.5521		2.5521	3.5240	2.8000	2.8000	2.8000	3.5240	2.8000	1.1070	1.1070	1.1070	3.5240	2.8000	2.8000
C5	1.5628	2.5521	2.5521	2.5521		2.8000	2.8000	3.5240	2.8000	2.8000	3.5240	2.8000	3.5240	2.8000	1.1070	1.1070	1.1070
H6	2.2111	1.1070	2.8000	3.5240	2.8000		1.7941	1.7941	3.8193	2.5919	3.1523	4.3860	3.8193	3.8193	2.5919	3.8193	3.1523
H7	2.2111	1.1070	3.5240	2.8000	2.8000	1.7941		1.7941	4.3860	3.8193	3.8193	3.8193	3.1523	2.5919	3.1523	3.8193	2.5919
H8	2.2111	1.1070	2.8000	2.8000	3.5240	1.7941	1.7941		3.8193	3.1523	2.5919	3.8193	2.5919	3.1523	3.8193	4.3860	3.8193
H9	2.2111	3.5240	1.1070	2.8000	2.8000	3.8193	4.3860	3.8193		1.7941	1.7941	2.5919	3.1523	3.8193	3.1523	2.5919	3.8193
H10	2.2111	2.8000	1.1070	3.5240	2.8000	2.5919	3.8193	3.1523	1.7941		1.7941	3.8193	3.8193	4.3860	2.5919	3.1523	3.8193
H11	2.2111	2.8000	1.1070	2.8000	3.5240	3.1523	3.8193	2.5919	1.7941	1.7941		3.1523	2.5919	3.8193	3.8193	3.8193	4.3860
H12	2.2111	3.5240	2.8000	1.1070	2.8000	4.3860	3.8193	3.8193	2.5919	3.8193	3.1523		1.7941	1.7941	3.8193	2.5919	3.1523
H13	2.2111	2.8000	2.8000	1.1070	3.5240	3.8193	3.1523	2.5919	3.1523	3.8193	2.5919	1.7941		1.7941	4.3860	3.8193	3.8193
H14	2.2111	2.8000	3.5240	1.1070	2.8000	3.8193	2.5919	3.1523	3.8193	4.3860	3.8193	1.7941	1.7941		3.8193	3.1523	2.5919
H15	2.2111	2.8000	2.8000	3.5240	1.1070	2.5919	3.1523	3.8193	3.1523	2.5919	3.8193	3.8193	4.3860	3.8193		1.7941	1.7941
H16	2.2111	3.5240	2.8000	2.8000	1.1070	3.8193	3.8193	4.3860	2.5919	3.1523	3.8193	2.5919	3.8193	3.1523	1.7941		1.7941
H17	2.2111	2.8000	3.5240	2.8000	1.1070	3.1523	2.5919	3.8193	3.8193	3.8193	4.3860	3.1523	3.8193	2.5919	1.7941	1.7941

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	110.662	C1	C2	H7	110.662
C1	C2	H8	110.662	C1	C3	H9	110.662
C1	C3	H10	110.662	C1	C3	H11	110.662
C1	C4	H12	110.662	C1	C4	H13	110.662
C1	C4	H14	110.662	C1	C5	H15	110.662
C1	C5	H16	110.662	C1	C5	H17	110.662
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	108.255	H6	C2	H8	108.255
H7	C2	H8	108.255	H9	C3	H10	108.255
H9	C3	H11	108.255	H10	C3	H11	108.255
H12	C4	H13	108.255	H12	C4	H14	108.255
H13	C4	H14	108.255	H15	C5	H16	108.255
H15	C5	H17	108.255	H16	C5	H17	108.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/SDD

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: MP2/SDD

States and conformations

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