CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-197.200908
Energy at 298.15K	-197.213933
HF Energy	-196.360400
Nuclear repulsion energy	198.983028

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2919	0.00
2	A₁	1453	1372	0.00
3	A₁	752	710	0.00
4	A₂	211	199	0.00
5	E	3179	3003	0.00
5	E	3179	3003	0.00
6	E	1515	1431	0.00
6	E	1515	1431	0.00
7	E	1099	1038	0.00
7	E	1099	1038	0.00
8	E	330	311	0.00
8	E	330	311	0.00
9	T₁	3178	3001	0.00
9	T₁	3178	3001	0.00
9	T₁	3178	3001	0.00
10	T₁	1508	1424	0.00
10	T₁	1508	1424	0.00
10	T₁	1508	1424	0.00
11	T₁	965	912	0.00
11	T₁	965	912	0.00
11	T₁	965	912	0.00
12	T₁	293	276	0.00
12	T₁	293	276	0.00
12	T₁	293	276	0.00
13	T₂	3183	3007	53.16
13	T₂	3183	3007	53.16
13	T₂	3183	3007	53.16
14	T₂	3085	2914	23.33
14	T₂	3085	2914	23.33
14	T₂	3085	2914	23.33
15	T₂	1545	1459	8.72
15	T₂	1545	1459	8.72
15	T₂	1545	1459	8.72
16	T₂	1414	1336	9.18
16	T₂	1414	1336	9.18
16	T₂	1414	1336	9.18
17	T₂	1304	1231	4.14
17	T₂	1304	1231	4.14
17	T₂	1304	1231	4.14
18	T₂	962	909	0.98
18	T₂	962	909	0.98
18	T₂	962	909	0.98
19	T₂	411	388	0.01
19	T₂	411	388	0.01
19	T₂	411	388	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35647.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 33669.2 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(2df,p)

A	B	C
0.14925	0.14925	0.14925

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

Geometric Data calculated at MP2/6-31G(2df,p)

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	1.525	0.275	1.525
H7	1.525	1.525	0.275
H8	0.275	1.525	1.525
H9	-1.525	-1.525	0.275
H10	-0.275	-1.525	1.525
H11	-1.525	-0.275	1.525
H12	-1.525	0.275	-1.525
H13	-1.525	1.525	-0.275
H14	-0.275	1.525	-1.525
H15	1.525	-1.525	-0.275
H16	0.275	-1.525	-1.525
H17	1.525	-0.275	-1.525

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5291	1.5291	1.5291	1.5291	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745	2.1745
C2	1.5291		2.4970	2.4970	2.4970	1.0930	1.0930	1.0930	3.4593	2.7482	2.7482	3.4593	2.7482	2.7482	2.7482	3.4593	2.7482
C3	1.5291	2.4970		2.4970	2.4970	2.7482	3.4593	2.7482	1.0930	1.0930	1.0930	2.7482	2.7482	3.4593	2.7482	2.7482	3.4593
C4	1.5291	2.4970	2.4970		2.4970	3.4593	2.7482	2.7482	2.7482	3.4593	2.7482	1.0930	1.0930	1.0930	3.4593	2.7482	2.7482
C5	1.5291	2.4970	2.4970	2.4970		2.7482	2.7482	3.4593	2.7482	2.7482	3.4593	2.7482	3.4593	2.7482	1.0930	1.0930	1.0930
H6	2.1745	1.0930	2.7482	3.4593	2.7482		1.7678	1.7678	3.7563	2.5463	3.0998	4.3141	3.7563	3.7563	2.5463	3.7563	3.0998
H7	2.1745	1.0930	3.4593	2.7482	2.7482	1.7678		1.7678	4.3141	3.7563	3.7563	3.7563	3.0998	2.5463	3.0998	3.7563	2.5463
H8	2.1745	1.0930	2.7482	2.7482	3.4593	1.7678	1.7678		3.7563	3.0998	2.5463	3.7563	2.5463	3.0998	3.7563	4.3141	3.7563
H9	2.1745	3.4593	1.0930	2.7482	2.7482	3.7563	4.3141	3.7563		1.7678	1.7678	2.5463	3.0998	3.7563	3.0998	2.5463	3.7563
H10	2.1745	2.7482	1.0930	3.4593	2.7482	2.5463	3.7563	3.0998	1.7678		1.7678	3.7563	3.7563	4.3141	2.5463	3.0998	3.7563
H11	2.1745	2.7482	1.0930	2.7482	3.4593	3.0998	3.7563	2.5463	1.7678	1.7678		3.0998	2.5463	3.7563	3.7563	3.7563	4.3141
H12	2.1745	3.4593	2.7482	1.0930	2.7482	4.3141	3.7563	3.7563	2.5463	3.7563	3.0998		1.7678	1.7678	3.7563	2.5463	3.0998
H13	2.1745	2.7482	2.7482	1.0930	3.4593	3.7563	3.0998	2.5463	3.0998	3.7563	2.5463	1.7678		1.7678	4.3141	3.7563	3.7563
H14	2.1745	2.7482	3.4593	1.0930	2.7482	3.7563	2.5463	3.0998	3.7563	4.3141	3.7563	1.7678	1.7678		3.7563	3.0998	2.5463
H15	2.1745	2.7482	2.7482	3.4593	1.0930	2.5463	3.0998	3.7563	3.0998	2.5463	3.7563	3.7563	4.3141	3.7563		1.7678	1.7678
H16	2.1745	3.4593	2.7482	2.7482	1.0930	3.7563	3.7563	4.3141	2.5463	3.0998	3.7563	2.5463	3.7563	3.0998	1.7678		1.7678
H17	2.1745	2.7482	3.4593	2.7482	1.0930	3.0998	2.5463	3.7563	3.7563	3.7563	4.3141	3.0998	3.7563	2.5463	1.7678	1.7678

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	110.962	C1	C2	H7	110.962
C1	C2	H8	110.962	C1	C3	H9	110.962
C1	C3	H10	110.962	C1	C3	H11	110.962
C1	C4	H12	110.962	C1	C4	H13	110.962
C1	C4	H14	110.962	C1	C5	H15	110.962
C1	C5	H16	110.962	C1	C5	H17	110.962
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	107.941	H6	C2	H8	107.941
H7	C2	H8	107.941	H9	C3	H10	107.941
H9	C3	H11	107.941	H10	C3	H11	107.941
H12	C4	H13	107.941	H12	C4	H14	107.941
H13	C4	H14	107.941	H15	C5	H16	107.941
H15	C5	H17	107.941	H16	C5	H17	107.941

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(2df,p)

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(2df,p)

States and conformations

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