CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-197.806866
Energy at 298.15K	-197.819852
HF Energy	-197.806866
Nuclear repulsion energy	197.821413

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2920	0.00
2	A₁	1441	1391	0.00
3	A₁	726	700	0.00
4	A₂	238	230	0.00
5	E	3093	2985	0.00
5	E	3093	2985	0.00
6	E	1503	1451	0.00
6	E	1503	1451	0.00
7	E	1095	1056	0.00
7	E	1095	1056	0.00
8	E	319	308	0.00
8	E	319	308	0.00
9	T₁	3091	2983	0.00
9	T₁	3091	2983	0.00
9	T₁	3091	2983	0.00
10	T₁	1496	1444	0.00
10	T₁	1496	1444	0.00
10	T₁	1496	1444	0.00
11	T₁	956	923	0.00
11	T₁	956	923	0.00
11	T₁	956	923	0.00
12	T₁	301	291	0.00
12	T₁	301	291	0.00
12	T₁	301	291	0.00
13	T₂	3095	2987	96.58
13	T₂	3095	2987	96.58
13	T₂	3095	2987	96.58
14	T₂	3019	2913	44.34
14	T₂	3019	2913	44.34
14	T₂	3019	2913	44.34
15	T₂	1532	1479	6.24
15	T₂	1532	1479	6.24
15	T₂	1532	1479	6.24
16	T₂	1400	1351	2.93
16	T₂	1400	1351	2.93
16	T₂	1400	1351	2.93
17	T₂	1277	1232	5.45
17	T₂	1277	1232	5.45
17	T₂	1277	1232	5.45
18	T₂	933	900	0.34
18	T₂	933	900	0.34
18	T₂	933	900	0.34
19	T₂	398	384	0.04
19	T₂	398	384	0.04
19	T₂	398	384	0.04

Unscaled Zero Point Vibrational Energy (zpe) 34972.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33748.4 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 TPSSh/6-31G(2df,p)

A	B	C
0.14734	0.14734	0.14734

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

Geometric Data calculated at TPSSh/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	0.889	0.889	0.889
C3	-0.889	-0.889	0.889
C4	-0.889	0.889	-0.889
C5	0.889	-0.889	-0.889
H6	1.534	0.281	1.534
H7	1.534	1.534	0.281
H8	0.281	1.534	1.534
H9	-1.534	-1.534	0.281
H10	-0.281	-1.534	1.534
H11	-1.534	-0.281	1.534
H12	-1.534	0.281	-1.534
H13	-1.534	1.534	-0.281
H14	-0.281	1.534	-1.534
H15	1.534	-1.534	-0.281
H16	0.281	-1.534	-1.534
H17	1.534	-0.281	-1.534

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5395	1.5395	1.5395	1.5395	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873	2.1873
C2	1.5395		2.5139	2.5139	2.5139	1.0963	1.0963	1.0963	3.4797	2.7664	2.7664	3.4797	2.7664	2.7664	2.7664	3.4797	2.7664
C3	1.5395	2.5139		2.5139	2.5139	2.7664	3.4797	2.7664	1.0963	1.0963	1.0963	2.7664	2.7664	3.4797	2.7664	2.7664	3.4797
C4	1.5395	2.5139	2.5139		2.5139	3.4797	2.7664	2.7664	2.7664	3.4797	2.7664	1.0963	1.0963	1.0963	3.4797	2.7664	2.7664
C5	1.5395	2.5139	2.5139	2.5139		2.7664	2.7664	3.4797	2.7664	2.7664	3.4797	2.7664	3.4797	2.7664	1.0963	1.0963	1.0963
H6	2.1873	1.0963	2.7664	3.4797	2.7664		1.7721	1.7721	3.7781	2.5662	3.1187	4.3384	3.7781	3.7781	2.5662	3.7781	3.1187
H7	2.1873	1.0963	3.4797	2.7664	2.7664	1.7721		1.7721	4.3384	3.7781	3.7781	3.7781	3.1187	2.5662	3.1187	3.7781	2.5662
H8	2.1873	1.0963	2.7664	2.7664	3.4797	1.7721	1.7721		3.7781	3.1187	2.5662	3.7781	2.5662	3.1187	3.7781	4.3384	3.7781
H9	2.1873	3.4797	1.0963	2.7664	2.7664	3.7781	4.3384	3.7781		1.7721	1.7721	2.5662	3.1187	3.7781	3.1187	2.5662	3.7781
H10	2.1873	2.7664	1.0963	3.4797	2.7664	2.5662	3.7781	3.1187	1.7721		1.7721	3.7781	3.7781	4.3384	2.5662	3.1187	3.7781
H11	2.1873	2.7664	1.0963	2.7664	3.4797	3.1187	3.7781	2.5662	1.7721	1.7721		3.1187	2.5662	3.7781	3.7781	3.7781	4.3384
H12	2.1873	3.4797	2.7664	1.0963	2.7664	4.3384	3.7781	3.7781	2.5662	3.7781	3.1187		1.7721	1.7721	3.7781	2.5662	3.1187
H13	2.1873	2.7664	2.7664	1.0963	3.4797	3.7781	3.1187	2.5662	3.1187	3.7781	2.5662	1.7721		1.7721	4.3384	3.7781	3.7781
H14	2.1873	2.7664	3.4797	1.0963	2.7664	3.7781	2.5662	3.1187	3.7781	4.3384	3.7781	1.7721	1.7721		3.7781	3.1187	2.5662
H15	2.1873	2.7664	2.7664	3.4797	1.0963	2.5662	3.1187	3.7781	3.1187	2.5662	3.7781	3.7781	4.3384	3.7781		1.7721	1.7721
H16	2.1873	3.4797	2.7664	2.7664	1.0963	3.7781	3.7781	4.3384	2.5662	3.1187	3.7781	2.5662	3.7781	3.1187	1.7721		1.7721
H17	2.1873	2.7664	3.4797	2.7664	1.0963	3.1187	2.5662	3.7781	3.7781	3.7781	4.3384	3.1187	3.7781	2.5662	1.7721	1.7721

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	111.050	C1	C2	H7	111.050
C1	C2	H8	111.050	C1	C3	H9	111.050
C1	C3	H10	111.050	C1	C3	H11	111.050
C1	C4	H12	111.050	C1	C4	H13	111.050
C1	C4	H14	111.050	C1	C5	H15	111.050
C1	C5	H16	111.050	C1	C5	H17	111.050
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	107.848	H6	C2	H8	107.848
H7	C2	H8	107.848	H9	C3	H10	107.848
H9	C3	H11	107.848	H10	C3	H11	107.848
H12	C4	H13	107.848	H12	C4	H14	107.848
H13	C4	H14	107.848	H15	C5	H16	107.848
H15	C5	H17	107.848	H16	C5	H17	107.848

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/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: TPSSh/6-31G(2df,p)

States and conformations

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