CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-196.717281
Energy at 298.15K	-196.730062
HF Energy	-196.269536
Nuclear repulsion energy	195.223525

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3006	2895	0.00
2	A₁	1472	1418	0.00
3	A₁	717	691	0.00
4	A₂	153	148	0.00
5	E	3103	2989	0.00
5	E	3103	2989	0.00
6	E	1531	1475	0.00
6	E	1531	1475	0.00
7	E	1113	1072	0.00
7	E	1113	1072	0.00
8	E	329	317	0.00
8	E	329	317	0.00
9	T₁	3099	2985	0.00
9	T₁	3099	2985	0.00
9	T₁	3099	2985	0.00
10	T₁	1522	1466	0.00
10	T₁	1522	1466	0.00
10	T₁	1522	1466	0.00
11	T₁	983	947	0.00
11	T₁	983	947	0.00
11	T₁	983	947	0.00
12	T₁	257	248	0.00
12	T₁	257	248	0.00
12	T₁	257	248	0.00
13	T₂	3109	2995	115.89
13	T₂	3109	2995	115.89
13	T₂	3109	2995	115.89
14	T₂	3000	2889	49.41
14	T₂	3000	2889	49.41
14	T₂	3000	2889	49.41
15	T₂	1551	1493	16.62
15	T₂	1551	1493	16.62
15	T₂	1551	1493	16.62
16	T₂	1439	1386	15.43
16	T₂	1439	1386	15.43
16	T₂	1439	1386	15.43
17	T₂	1309	1260	8.42
17	T₂	1309	1260	8.42
17	T₂	1309	1260	8.42
18	T₂	943	908	0.54
18	T₂	943	908	0.54
18	T₂	943	908	0.54
19	T₂	419	403	0.00
19	T₂	419	403	0.00
19	T₂	419	403	0.00

Unscaled Zero Point Vibrational Energy (zpe) 35196.5 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 33897.7 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/LANL2DZ

A	B	C
0.14329	0.14329	0.14329

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.903	0.903	0.903
C3	-0.903	-0.903	0.903
C4	-0.903	0.903	-0.903
C5	0.903	-0.903	-0.903
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		1.5633	1.5633	1.5633	1.5633	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117	2.2117
C2	1.5633		2.5529	2.5529	2.5529	1.1071	1.1071	1.1071	3.5250	2.8009	2.8009	3.5250	2.8009	2.8009	2.8009	3.5250	2.8009
C3	1.5633	2.5529		2.5529	2.5529	2.8009	3.5250	2.8009	1.1071	1.1071	1.1071	2.8009	2.8009	3.5250	2.8009	2.8009	3.5250
C4	1.5633	2.5529	2.5529		2.5529	3.5250	2.8009	2.8009	2.8009	3.5250	2.8009	1.1071	1.1071	1.1071	3.5250	2.8009	2.8009
C5	1.5633	2.5529	2.5529	2.5529		2.8009	2.8009	3.5250	2.8009	2.8009	3.5250	2.8009	3.5250	2.8009	1.1071	1.1071	1.1071
H6	2.2117	1.1071	2.8009	3.5250	2.8009		1.7942	1.7942	3.8203	2.5929	3.1531	4.3871	3.8203	3.8203	2.5929	3.8203	3.1531
H7	2.2117	1.1071	3.5250	2.8009	2.8009	1.7942		1.7942	4.3871	3.8203	3.8203	3.8203	3.1531	2.5929	3.1531	3.8203	2.5929
H8	2.2117	1.1071	2.8009	2.8009	3.5250	1.7942	1.7942		3.8203	3.1531	2.5929	3.8203	2.5929	3.1531	3.8203	4.3871	3.8203
H9	2.2117	3.5250	1.1071	2.8009	2.8009	3.8203	4.3871	3.8203		1.7942	1.7942	2.5929	3.1531	3.8203	3.1531	2.5929	3.8203
H10	2.2117	2.8009	1.1071	3.5250	2.8009	2.5929	3.8203	3.1531	1.7942		1.7942	3.8203	3.8203	4.3871	2.5929	3.1531	3.8203
H11	2.2117	2.8009	1.1071	2.8009	3.5250	3.1531	3.8203	2.5929	1.7942	1.7942		3.1531	2.5929	3.8203	3.8203	3.8203	4.3871
H12	2.2117	3.5250	2.8009	1.1071	2.8009	4.3871	3.8203	3.8203	2.5929	3.8203	3.1531		1.7942	1.7942	3.8203	2.5929	3.1531
H13	2.2117	2.8009	2.8009	1.1071	3.5250	3.8203	3.1531	2.5929	3.1531	3.8203	2.5929	1.7942		1.7942	4.3871	3.8203	3.8203
H14	2.2117	2.8009	3.5250	1.1071	2.8009	3.8203	2.5929	3.1531	3.8203	4.3871	3.8203	1.7942	1.7942		3.8203	3.1531	2.5929
H15	2.2117	2.8009	2.8009	3.5250	1.1071	2.5929	3.1531	3.8203	3.1531	2.5929	3.8203	3.8203	4.3871	3.8203		1.7942	1.7942
H16	2.2117	3.5250	2.8009	2.8009	1.1071	3.8203	3.8203	4.3871	2.5929	3.1531	3.8203	2.5929	3.8203	3.1531	1.7942		1.7942
H17	2.2117	2.8009	3.5250	2.8009	1.1071	3.1531	2.5929	3.8203	3.8203	3.8203	4.3871	3.1531	3.8203	2.5929	1.7942	1.7942

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	110.667	C1	C2	H7	110.667
C1	C2	H8	110.667	C1	C3	H9	110.667
C1	C3	H10	110.667	C1	C3	H11	110.667
C1	C4	H12	110.667	C1	C4	H13	110.667
C1	C4	H14	110.667	C1	C5	H15	110.667
C1	C5	H16	110.667	C1	C5	H17	110.667
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	108.250	H6	C2	H8	108.250
H7	C2	H8	108.250	H9	C3	H10	108.250
H9	C3	H11	108.250	H10	C3	H11	108.250
H12	C4	H13	108.250	H12	C4	H14	108.250
H13	C4	H14	108.250	H15	C5	H16	108.250
H15	C5	H17	108.250	H16	C5	H17	108.250

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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