CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-196.934496
Energy at 298.15K
Nuclear repulsion energy

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 CID/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*

A	B	C
0.57268	0.06508	0.06175

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.315
C2	0.000	1.274	-0.523
C3	0.000	-1.274	-0.523
C4	0.000	2.542	0.324
C5	0.000	-2.542	0.324
H6	0.874	0.000	0.972
H7	-0.874	0.000	0.972
H8	0.874	1.274	-1.178
H9	-0.874	1.274	-1.178
H10	-0.874	-1.274	-1.178
H11	0.874	-1.274	-1.178
H12	0.000	3.436	-0.298
H13	0.000	-3.436	-0.298
H14	-0.880	2.583	0.966
H15	0.880	2.583	0.966
H16	0.880	-2.583	0.966
H17	-0.880	-2.583	0.966

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5249	1.5249	2.5420	2.5420	1.0935	1.0935	2.1481	2.1481	2.1481	2.1481	3.4906	3.4906	2.8051	2.8051	2.8051	2.8051
C2	1.5249		2.5488	1.5242	3.9091	2.1496	2.1496	1.0923	1.0923	2.7723	2.7723	2.1735	4.7161	2.1683	2.1683	4.2269	4.2269
C3	1.5249	2.5488		3.9091	1.5242	2.1496	2.1496	2.7723	2.7723	1.0923	1.0923	4.7161	2.1735	4.2269	4.2269	2.1683	2.1683
C4	2.5420	1.5242	3.9091		5.0839	2.7650	2.7650	2.1513	2.1513	4.1927	4.1927	1.0895	6.0106	1.0901	1.0901	5.2391	5.2391
C5	2.5420	3.9091	1.5242	5.0839		2.7650	2.7650	4.1927	4.1927	2.1513	2.1513	6.0106	1.0895	5.2391	5.2391	1.0901	1.0901
H6	1.0935	2.1496	2.1496	2.7650	2.7650		1.7482	2.4989	3.0494	3.0494	2.4989	3.7663	3.7663	3.1221	2.5826	2.5826	3.1221
H7	1.0935	2.1496	2.1496	2.7650	2.7650	1.7482		3.0494	2.4989	2.4989	3.0494	3.7663	3.7663	2.5826	3.1221	3.1221	2.5826
H8	2.1481	1.0923	2.7723	2.1513	4.1927	2.4989	3.0494		1.7472	3.0890	2.5474	2.4929	4.8705	3.0637	2.5121	4.4123	4.7481
H9	2.1481	1.0923	2.7723	2.1513	4.1927	3.0494	2.4989	1.7472		2.5474	3.0890	2.4929	4.8705	2.5121	3.0637	4.7481	4.4123
H10	2.1481	2.7723	1.0923	4.1927	2.1513	3.0494	2.4989	3.0890	2.5474		1.7472	4.8705	2.4929	4.4123	4.7481	3.0637	2.5121
H11	2.1481	2.7723	1.0923	4.1927	2.1513	2.4989	3.0494	2.5474	3.0890	1.7472		4.8705	2.4929	4.7481	4.4123	2.5121	3.0637
H12	3.4906	2.1735	4.7161	1.0895	6.0106	3.7663	3.7663	2.4929	2.4929	4.8705	4.8705		6.8727	1.7611	1.7611	6.2129	6.2129
H13	3.4906	4.7161	2.1735	6.0106	1.0895	3.7663	3.7663	4.8705	4.8705	2.4929	2.4929	6.8727		6.2129	6.2129	1.7611	1.7611
H14	2.8051	2.1683	4.2269	1.0901	5.2391	3.1221	2.5826	3.0637	2.5121	4.4123	4.7481	1.7611	6.2129		1.7602	5.4569	5.1652
H15	2.8051	2.1683	4.2269	1.0901	5.2391	2.5826	3.1221	2.5121	3.0637	4.7481	4.4123	1.7611	6.2129	1.7602		5.1652	5.4569
H16	2.8051	4.2269	2.1683	5.2391	1.0901	2.5826	3.1221	4.4123	4.7481	3.0637	2.5121	6.2129	1.7611	5.4569	5.1652		1.7602
H17	2.8051	4.2269	2.1683	5.2391	1.0901	3.1221	2.5826	4.7481	4.4123	2.5121	3.0637	6.2129	1.7611	5.1652	5.4569	1.7602

picture of Pentane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.959	C1	C2	H8	109.214
C1	C2	H9	109.214	C1	C3	C5	112.959
C1	C3	H10	109.214	C1	C3	H11	109.214
C2	C1	C3	113.388	C2	C1	H6	109.263
C2	C1	H7	109.263	C2	C4	H12	111.440
C2	C4	H14	110.982	C2	C4	H15	110.982
C3	C1	H6	109.263	C3	C1	H7	109.263
C3	C5	H13	111.440	C3	C5	H16	110.982
C3	C5	H17	110.982	C4	C2	H8	109.505
C4	C2	H9	109.505	C5	C3	H10	109.505
C5	C3	H11	109.505	H6	C1	H7	106.146
H8	C2	H9	106.219	H10	C3	H11	106.219
H12	C4	H14	107.801	H12	C4	H15	107.801
H13	C5	H16	107.801	H13	C5	H17	107.801
H14	C4	H15	107.672	H16	C5	H17	107.672

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₅H₁₂ (Pentane)

using model chemistry: CID/6-31G*

States and conformations

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All results from a given calculation for C5H12 (Pentane)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂ (Pentane)