CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-197.096688
Energy at 298.15K	-197.109814
HF Energy	-196.352126
Nuclear repulsion energy	199.132672

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2916	0.00
2	A₁	1486	1391	0.00
3	A₁	758	710	0.00
4	A₂	217	203	0.00
5	E	3204	3001	0.00
5	E	3204	3001	0.00
6	E	1548	1450	0.00
6	E	1548	1450	0.00
7	E	1121	1050	0.00
7	E	1121	1050	0.00
8	E	339	318	0.00
8	E	339	318	0.00
9	T₁	3202	2999	0.00
9	T₁	3202	2999	0.00
9	T₁	3202	2999	0.00
10	T₁	1540	1443	0.00
10	T₁	1540	1443	0.00
10	T₁	1540	1443	0.00
11	T₁	987	924	0.00
11	T₁	987	924	0.00
11	T₁	987	924	0.00
12	T₁	295	276	0.00
12	T₁	295	276	0.00
12	T₁	295	276	0.00
13	T₂	3209	3005	74.84
13	T₂	3209	3005	74.84
13	T₂	3209	3005	74.84
14	T₂	3107	2910	29.78
14	T₂	3107	2910	29.78
14	T₂	3107	2910	29.78
15	T₂	1575	1475	7.76
15	T₂	1575	1475	7.76
15	T₂	1575	1475	7.76
16	T₂	1447	1355	6.40
16	T₂	1447	1355	6.40
16	T₂	1447	1355	6.40
17	T₂	1332	1247	2.75
17	T₂	1332	1247	2.75
17	T₂	1332	1247	2.75
18	T₂	975	913	0.61
18	T₂	975	913	0.61
18	T₂	975	913	0.61
19	T₂	424	397	0.06
19	T₂	424	397	0.06
19	T₂	424	397	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36138.6 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 33843.8 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 MP2/6-31G**

A	B	C
0.14942	0.14942	0.14942

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

Geometric Data calculated at MP2/6-31G**

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	1.523	0.275	1.523
H7	1.523	1.523	0.275
H8	0.275	1.523	1.523
H9	-1.523	-1.523	0.275
H10	-0.275	-1.523	1.523
H11	-1.523	-0.275	1.523
H12	-1.523	0.275	-1.523
H13	-1.523	1.523	-0.275
H14	-0.275	1.523	-1.523
H15	1.523	-1.523	-0.275
H16	0.275	-1.523	-1.523
H17	1.523	-0.275	-1.523

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5288	1.5288	1.5288	1.5288	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718	2.1718
C2	1.5288		2.4965	2.4965	2.4965	1.0912	1.0912	1.0912	3.4565	2.7456	2.7456	3.4565	2.7456	2.7456	2.7456	3.4565	2.7456
C3	1.5288	2.4965		2.4965	2.4965	2.7456	3.4565	2.7456	1.0912	1.0912	1.0912	2.7456	2.7456	3.4565	2.7456	2.7456	3.4565
C4	1.5288	2.4965	2.4965		2.4965	3.4565	2.7456	2.7456	2.7456	3.4565	2.7456	1.0912	1.0912	1.0912	3.4565	2.7456	2.7456
C5	1.5288	2.4965	2.4965	2.4965		2.7456	2.7456	3.4565	2.7456	2.7456	3.4565	2.7456	3.4565	2.7456	1.0912	1.0912	1.0912
H6	2.1718	1.0912	2.7456	3.4565	2.7456		1.7660	1.7660	3.7516	2.5427	3.0958	4.3087	3.7516	3.7516	2.5427	3.7516	3.0958
H7	2.1718	1.0912	3.4565	2.7456	2.7456	1.7660		1.7660	4.3087	3.7516	3.7516	3.7516	3.0958	2.5427	3.0958	3.7516	2.5427
H8	2.1718	1.0912	2.7456	2.7456	3.4565	1.7660	1.7660		3.7516	3.0958	2.5427	3.7516	2.5427	3.0958	3.7516	4.3087	3.7516
H9	2.1718	3.4565	1.0912	2.7456	2.7456	3.7516	4.3087	3.7516		1.7660	1.7660	2.5427	3.0958	3.7516	3.0958	2.5427	3.7516
H10	2.1718	2.7456	1.0912	3.4565	2.7456	2.5427	3.7516	3.0958	1.7660		1.7660	3.7516	3.7516	4.3087	2.5427	3.0958	3.7516
H11	2.1718	2.7456	1.0912	2.7456	3.4565	3.0958	3.7516	2.5427	1.7660	1.7660		3.0958	2.5427	3.7516	3.7516	3.7516	4.3087
H12	2.1718	3.4565	2.7456	1.0912	2.7456	4.3087	3.7516	3.7516	2.5427	3.7516	3.0958		1.7660	1.7660	3.7516	2.5427	3.0958
H13	2.1718	2.7456	2.7456	1.0912	3.4565	3.7516	3.0958	2.5427	3.0958	3.7516	2.5427	1.7660		1.7660	4.3087	3.7516	3.7516
H14	2.1718	2.7456	3.4565	1.0912	2.7456	3.7516	2.5427	3.0958	3.7516	4.3087	3.7516	1.7660	1.7660		3.7516	3.0958	2.5427
H15	2.1718	2.7456	2.7456	3.4565	1.0912	2.5427	3.0958	3.7516	3.0958	2.5427	3.7516	3.7516	4.3087	3.7516		1.7660	1.7660
H16	2.1718	3.4565	2.7456	2.7456	1.0912	3.7516	3.7516	4.3087	2.5427	3.0958	3.7516	2.5427	3.7516	3.0958	1.7660		1.7660
H17	2.1718	2.7456	3.4565	2.7456	1.0912	3.0958	2.5427	3.7516	3.7516	3.7516	4.3087	3.0958	3.7516	2.5427	1.7660	1.7660

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	110.871	C1	C2	H7	110.871
C1	C2	H8	110.871	C1	C3	H9	110.871
C1	C3	H10	110.871	C1	C3	H11	110.871
C1	C4	H12	110.871	C1	C4	H13	110.871
C1	C4	H14	110.871	C1	C5	H15	110.871
C1	C5	H16	110.871	C1	C5	H17	110.871
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	108.035	H6	C2	H8	108.035
H7	C2	H8	108.035	H9	C3	H10	108.035
H9	C3	H11	108.035	H10	C3	H11	108.035
H12	C4	H13	108.035	H12	C4	H14	108.035
H13	C4	H14	108.035	H15	C5	H16	108.035
H15	C5	H17	108.035	H16	C5	H17	108.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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