CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-197.188549
Energy at 298.15K	-197.201608
HF Energy	-196.353751
Nuclear repulsion energy	198.867962

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3117	2904	0.00
2	A₁	1491	1389	0.00
3	A₁	758	706	0.00
4	A₂	199	185	0.00
5	E	3192	2974	0.00
5	E	3192	2974	0.00
6	E	1540	1435	0.00
6	E	1540	1435	0.00
7	E	1122	1045	0.00
7	E	1122	1045	0.00
8	E	339	316	0.00
8	E	339	316	0.00
9	T₁	3191	2973	0.00
9	T₁	3191	2973	0.00
9	T₁	3191	2973	0.00
10	T₁	1533	1428	0.00
10	T₁	1533	1428	0.00
10	T₁	1533	1428	0.00
11	T₁	989	921	0.00
11	T₁	989	921	0.00
11	T₁	989	921	0.00
12	T₁	280	261	0.00
12	T₁	280	261	0.00
12	T₁	280	261	0.00
13	T₂	3197	2979	92.22
13	T₂	3197	2979	92.22
13	T₂	3197	2979	92.22
14	T₂	3108	2895	41.77
14	T₂	3108	2895	41.77
14	T₂	3108	2895	41.77
15	T₂	1568	1461	10.98
15	T₂	1568	1461	10.98
15	T₂	1568	1461	10.98
16	T₂	1455	1355	9.77
16	T₂	1455	1355	9.77
16	T₂	1455	1355	9.77
17	T₂	1332	1241	2.31
17	T₂	1332	1241	2.31
17	T₂	1332	1241	2.31
18	T₂	971	905	0.10
18	T₂	971	905	0.10
18	T₂	971	905	0.10
19	T₂	426	397	0.22
19	T₂	426	397	0.22
19	T₂	426	397	0.22

Unscaled Zero Point Vibrational Energy (zpe) 36049.4 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 33583.6 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 MP3=FULL/6-31+G**

A	B	C
0.14889	0.14889	0.14889

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.884	0.884	0.884
C3	-0.884	-0.884	0.884
C4	-0.884	0.884	-0.884
C5	0.884	-0.884	-0.884
H6	1.524	0.276	1.524
H7	1.524	1.524	0.276
H8	0.276	1.524	1.524
H9	-1.524	-1.524	0.276
H10	-0.276	-1.524	1.524
H11	-1.524	-0.276	1.524
H12	-1.524	0.276	-1.524
H13	-1.524	1.524	-0.276
H14	-0.276	1.524	-1.524
H15	1.524	-1.524	-0.276
H16	0.276	-1.524	-1.524
H17	1.524	-0.276	-1.524

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5310	1.5310	1.5310	1.5310	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726	2.1726
C2	1.5310		2.5001	2.5001	2.5001	1.0905	1.0905	1.0905	3.4590	2.7480	2.7480	3.4590	2.7480	2.7480	2.7480	3.4590	2.7480
C3	1.5310	2.5001		2.5001	2.5001	2.7480	3.4590	2.7480	1.0905	1.0905	1.0905	2.7480	2.7480	3.4590	2.7480	2.7480	3.4590
C4	1.5310	2.5001	2.5001		2.5001	3.4590	2.7480	2.7480	2.7480	3.4590	2.7480	1.0905	1.0905	1.0905	3.4590	2.7480	2.7480
C5	1.5310	2.5001	2.5001	2.5001		2.7480	2.7480	3.4590	2.7480	2.7480	3.4590	2.7480	3.4590	2.7480	1.0905	1.0905	1.0905
H6	2.1726	1.0905	2.7480	3.4590	2.7480		1.7653	1.7653	3.7530	2.5449	3.0972	4.3102	3.7530	3.7530	2.5449	3.7530	3.0972
H7	2.1726	1.0905	3.4590	2.7480	2.7480	1.7653		1.7653	4.3102	3.7530	3.7530	3.7530	3.0972	2.5449	3.0972	3.7530	2.5449
H8	2.1726	1.0905	2.7480	2.7480	3.4590	1.7653	1.7653		3.7530	3.0972	2.5449	3.7530	2.5449	3.0972	3.7530	4.3102	3.7530
H9	2.1726	3.4590	1.0905	2.7480	2.7480	3.7530	4.3102	3.7530		1.7653	1.7653	2.5449	3.0972	3.7530	3.0972	2.5449	3.7530
H10	2.1726	2.7480	1.0905	3.4590	2.7480	2.5449	3.7530	3.0972	1.7653		1.7653	3.7530	3.7530	4.3102	2.5449	3.0972	3.7530
H11	2.1726	2.7480	1.0905	2.7480	3.4590	3.0972	3.7530	2.5449	1.7653	1.7653		3.0972	2.5449	3.7530	3.7530	3.7530	4.3102
H12	2.1726	3.4590	2.7480	1.0905	2.7480	4.3102	3.7530	3.7530	2.5449	3.7530	3.0972		1.7653	1.7653	3.7530	2.5449	3.0972
H13	2.1726	2.7480	2.7480	1.0905	3.4590	3.7530	3.0972	2.5449	3.0972	3.7530	2.5449	1.7653		1.7653	4.3102	3.7530	3.7530
H14	2.1726	2.7480	3.4590	1.0905	2.7480	3.7530	2.5449	3.0972	3.7530	4.3102	3.7530	1.7653	1.7653		3.7530	3.0972	2.5449
H15	2.1726	2.7480	2.7480	3.4590	1.0905	2.5449	3.0972	3.7530	3.0972	2.5449	3.7530	3.7530	4.3102	3.7530		1.7653	1.7653
H16	2.1726	3.4590	2.7480	2.7480	1.0905	3.7530	3.7530	4.3102	2.5449	3.0972	3.7530	2.5449	3.7530	3.0972	1.7653		1.7653
H17	2.1726	2.7480	3.4590	2.7480	1.0905	3.0972	2.5449	3.7530	3.7530	3.7530	4.3102	3.0972	3.7530	2.5449	1.7653	1.7653

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	110.832	C1	C2	H7	110.832
C1	C2	H8	110.832	C1	C3	H9	110.832
C1	C3	H10	110.832	C1	C3	H11	110.832
C1	C4	H12	110.832	C1	C4	H13	110.832
C1	C4	H14	110.832	C1	C5	H15	110.832
C1	C5	H16	110.832	C1	C5	H17	110.832
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	108.077	H6	C2	H8	108.077
H7	C2	H8	108.077	H9	C3	H10	108.077
H9	C3	H11	108.077	H10	C3	H11	108.077
H12	C4	H13	108.077	H12	C4	H14	108.077
H13	C4	H14	108.077	H15	C5	H16	108.077
H15	C5	H17	108.077	H16	C5	H17	108.077

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/6-31+G**

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: MP3=FULL/6-31+G**

States and conformations

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