CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-197.087126
Energy at 298.15K	-197.100141
HF Energy	-196.346808
Nuclear repulsion energy	197.851530

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2922	0.00
2	A₁	1427	1359	0.00
3	A₁	753	718	0.00
4	A₂	208	198	0.00
5	E	3160	3010	0.00
5	E	3160	3010	0.00
6	E	1482	1412	0.00
6	E	1482	1412	0.00
7	E	1084	1032	0.00
7	E	1084	1032	0.00
8	E	331	315	0.00
8	E	331	315	0.00
9	T₁	3159	3009	0.00
9	T₁	3159	3009	0.00
9	T₁	3159	3009	0.00
10	T₁	1475	1405	0.00
10	T₁	1475	1405	0.00
10	T₁	1475	1405	0.00
11	T₁	953	908	0.00
11	T₁	953	908	0.00
11	T₁	953	908	0.00
12	T₁	292	278	0.00
12	T₁	292	278	0.00
12	T₁	292	278	0.00
13	T₂	3165	3015	69.31
13	T₂	3165	3015	69.31
13	T₂	3165	3015	69.31
14	T₂	3061	2916	33.04
14	T₂	3061	2916	33.04
14	T₂	3061	2916	33.04
15	T₂	1512	1441	9.51
15	T₂	1512	1441	9.51
15	T₂	1512	1441	9.51
16	T₂	1392	1326	7.52
16	T₂	1392	1326	7.52
16	T₂	1392	1326	7.52
17	T₂	1295	1233	2.97
17	T₂	1295	1233	2.97
17	T₂	1295	1233	2.97
18	T₂	959	914	0.64
18	T₂	959	914	0.64
18	T₂	959	914	0.64
19	T₂	413	393	0.10
19	T₂	413	393	0.10
19	T₂	413	393	0.10

Unscaled Zero Point Vibrational Energy (zpe) 35297.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 33620.9 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/cc-pVDZ

A	B	C
0.14785	0.14785	0.14785

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.886	0.886	0.886
C3	-0.886	-0.886	0.886
C4	-0.886	0.886	-0.886
C5	0.886	-0.886	-0.886
H6	1.535	0.272	1.535
H7	1.535	1.535	0.272
H8	0.272	1.535	1.535
H9	-1.535	-1.535	0.272
H10	-0.272	-1.535	1.535
H11	-1.535	-0.272	1.535
H12	-1.535	0.272	-1.535
H13	-1.535	1.535	-0.272
H14	-0.272	1.535	-1.535
H15	1.535	-1.535	-0.272
H16	0.272	-1.535	-1.535
H17	1.535	-0.272	-1.535

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5352	1.5352	1.5352	1.5352	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881	2.1881
C2	1.5352		2.5070	2.5070	2.5070	1.1044	1.1044	1.1044	3.4793	2.7616	2.7616	3.4793	2.7616	2.7616	2.7616	3.4793	2.7616
C3	1.5352	2.5070		2.5070	2.5070	2.7616	3.4793	2.7616	1.1044	1.1044	1.1044	2.7616	2.7616	3.4793	2.7616	2.7616	3.4793
C4	1.5352	2.5070	2.5070		2.5070	3.4793	2.7616	2.7616	2.7616	3.4793	2.7616	1.1044	1.1044	1.1044	3.4793	2.7616	2.7616
C5	1.5352	2.5070	2.5070	2.5070		2.7616	2.7616	3.4793	2.7616	2.7616	3.4793	2.7616	3.4793	2.7616	1.1044	1.1044	1.1044
H6	2.1881	1.1044	2.7616	3.4793	2.7616		1.7867	1.7867	3.7801	2.5555	3.1182	4.3423	3.7801	3.7801	2.5555	3.7801	3.1182
H7	2.1881	1.1044	3.4793	2.7616	2.7616	1.7867		1.7867	4.3423	3.7801	3.7801	3.7801	3.1182	2.5555	3.1182	3.7801	2.5555
H8	2.1881	1.1044	2.7616	2.7616	3.4793	1.7867	1.7867		3.7801	3.1182	2.5555	3.7801	2.5555	3.1182	3.7801	4.3423	3.7801
H9	2.1881	3.4793	1.1044	2.7616	2.7616	3.7801	4.3423	3.7801		1.7867	1.7867	2.5555	3.1182	3.7801	3.1182	2.5555	3.7801
H10	2.1881	2.7616	1.1044	3.4793	2.7616	2.5555	3.7801	3.1182	1.7867		1.7867	3.7801	3.7801	4.3423	2.5555	3.1182	3.7801
H11	2.1881	2.7616	1.1044	2.7616	3.4793	3.1182	3.7801	2.5555	1.7867	1.7867		3.1182	2.5555	3.7801	3.7801	3.7801	4.3423
H12	2.1881	3.4793	2.7616	1.1044	2.7616	4.3423	3.7801	3.7801	2.5555	3.7801	3.1182		1.7867	1.7867	3.7801	2.5555	3.1182
H13	2.1881	2.7616	2.7616	1.1044	3.4793	3.7801	3.1182	2.5555	3.1182	3.7801	2.5555	1.7867		1.7867	4.3423	3.7801	3.7801
H14	2.1881	2.7616	3.4793	1.1044	2.7616	3.7801	2.5555	3.1182	3.7801	4.3423	3.7801	1.7867	1.7867		3.7801	3.1182	2.5555
H15	2.1881	2.7616	2.7616	3.4793	1.1044	2.5555	3.1182	3.7801	3.1182	2.5555	3.7801	3.7801	4.3423	3.7801		1.7867	1.7867
H16	2.1881	3.4793	2.7616	2.7616	1.1044	3.7801	3.7801	4.3423	2.5555	3.1182	3.7801	2.5555	3.7801	3.1182	1.7867		1.7867
H17	2.1881	2.7616	3.4793	2.7616	1.1044	3.1182	2.5555	3.7801	3.7801	3.7801	4.3423	3.1182	3.7801	2.5555	1.7867	1.7867

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	110.926	C1	C2	H7	110.926
C1	C2	H8	110.926	C1	C3	H9	110.926
C1	C3	H10	110.926	C1	C3	H11	110.926
C1	C4	H12	110.926	C1	C4	H13	110.926
C1	C4	H14	110.926	C1	C5	H15	110.926
C1	C5	H16	110.926	C1	C5	H17	110.926
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	107.978	H6	C2	H8	107.978
H7	C2	H8	107.978	H9	C3	H10	107.978
H9	C3	H11	107.978	H10	C3	H11	107.978
H12	C4	H13	107.978	H12	C4	H14	107.978
H13	C4	H14	107.978	H15	C5	H16	107.978
H15	C5	H17	107.978	H16	C5	H17	107.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

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