CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

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

	hartrees
Energy at 0K	-236.342599
Energy at 298.15K
HF Energy	-235.385706
Nuclear repulsion energy	256.783524

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.22114	0.06187	0.05323

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	0.175	0.000
C2	-1.214	0.916	0.000
H3	0.925	0.923	0.000
C4	0.293	-0.689	1.257
C5	0.293	-0.689	-1.257
C6	0.293	0.092	2.570
C7	0.293	0.092	-2.570
H8	-2.041	0.203	0.000
H9	-1.318	1.551	0.878
H10	-1.318	1.551	-0.878
H11	-0.503	-1.438	1.278
H12	-0.503	-1.438	-1.278
H13	1.233	-1.240	1.174
H14	1.233	-1.240	-1.174
H15	0.504	-0.569	3.410
H16	0.504	-0.569	-3.410
H17	1.058	0.870	2.558
H18	-0.666	0.570	2.760
H19	1.058	0.870	-2.558
H20	-0.666	0.570	-2.760

Atom - Atom Distances (Å)

	C1	C2	H3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5298	1.0962	1.5343	1.5343	2.5773	2.5773	2.1655	2.1786	2.1786	2.1515	2.1515	2.1468	2.1468	3.5107	3.5107	2.8101	2.8979	2.8101	2.8979
C2	1.5298		2.1396	2.5350	2.5350	3.0916	3.0916	1.0917	1.0887	1.0887	2.7710	2.7710	3.4660	3.4660	4.0968	4.0968	3.4214	2.8348	3.4214	2.8348
H3	1.0962	2.1396		2.1394	2.1394	2.7743	2.7743	3.0526	2.4899	2.4899	3.0413	3.0413	2.4803	2.4803	3.7461	3.7461	2.5618	3.2055	2.5618	3.2055
C4	1.5343	2.5350	2.1394		2.5135	1.5283	3.9061	2.7970	2.7855	3.4888	1.0939	2.7607	1.0926	2.6633	2.1666	4.6729	2.1693	2.1828	4.1910	4.3172
C5	1.5343	2.5350	2.1394	2.5135		3.9061	1.5283	2.7970	3.4888	2.7855	2.7607	1.0939	2.6633	1.0926	4.6729	2.1666	4.1910	4.3172	2.1693	2.1828
C6	2.5773	3.0916	2.7743	1.5283	3.9061		5.1408	3.4740	2.7553	4.0763	2.1556	4.2174	2.1469	4.0836	1.0893	6.0205	1.0904	1.0887	5.2429	5.4370
C7	2.5773	3.0916	2.7743	3.9061	1.5283	5.1408		3.4740	4.0763	2.7553	4.2174	2.1556	4.0836	2.1469	6.0205	1.0893	5.2429	5.4370	1.0904	1.0887
H8	2.1655	1.0917	3.0526	2.7970	2.7970	3.4740	3.4740		1.7638	1.7638	2.5864	2.5864	3.7653	3.7653	4.3242	4.3242	4.0730	3.1049	4.0730	3.1049
H9	2.1786	1.0887	2.4899	2.7855	3.4888	2.7553	4.0763	1.7638		1.7555	3.1241	3.7746	3.7933	4.3022	3.7720	5.1187	2.9887	2.2204	4.2324	3.8236
H10	2.1786	1.0887	2.4899	3.4888	2.7855	4.0763	2.7553	1.7638	1.7555		3.7746	3.1241	4.3022	3.7933	5.1187	3.7720	4.2324	3.8236	2.9887	2.2204
H11	2.1515	2.7710	3.0413	1.0939	2.7607	2.1556	4.2174	2.5864	3.1241	3.7746		2.5560	1.7506	3.0106	2.5126	4.8728	3.0661	2.5008	4.7409	4.5124
H12	2.1515	2.7710	3.0413	2.7607	1.0939	4.2174	2.1556	2.5864	3.7746	3.1241	2.5560		3.0106	1.7506	4.8728	2.5126	4.7409	4.5124	3.0661	2.5008
H13	2.1468	3.4660	2.4803	1.0926	2.6633	2.1469	4.0836	3.7653	3.7933	4.3022	1.7506	3.0106		2.3471	2.4460	4.6893	2.5296	3.0660	4.2902	4.7282
H14	2.1468	3.4660	2.4803	2.6633	1.0926	4.0836	2.1469	3.7653	4.3022	3.7933	3.0106	1.7506	2.3471		4.6893	2.4460	4.2902	4.7282	2.5296	3.0660
H15	3.5107	4.0968	3.7461	2.1666	4.6729	1.0893	6.0205	4.3242	3.7720	5.1187	2.5126	4.8728	2.4460	4.6893		6.8198	1.7619	1.7577	6.1638	6.3822
H16	3.5107	4.0968	3.7461	4.6729	2.1666	6.0205	1.0893	4.3242	5.1187	3.7720	4.8728	2.5126	4.6893	2.4460	6.8198		6.1638	6.3822	1.7619	1.7577
H17	2.8101	3.4214	2.5618	2.1693	4.1910	1.0904	5.2429	4.0730	2.9887	4.2324	3.0661	4.7409	2.5296	4.2902	1.7619	6.1638		1.7616	5.1157	5.5982
H18	2.8979	2.8348	3.2055	2.1828	4.3172	1.0887	5.4370	3.1049	2.2204	3.8236	2.5008	4.5124	3.0660	4.7282	1.7577	6.3822	1.7616		5.5982	5.5196
H19	2.8101	3.4214	2.5618	4.1910	2.1693	5.2429	1.0904	4.0730	4.2324	2.9887	4.7409	3.0661	4.2902	2.5296	6.1638	1.7619	5.1157	5.5982		1.7616
H20	2.8979	2.8348	3.2055	4.3172	2.1828	5.4370	1.0887	3.1049	3.8236	2.2204	4.5124	2.5008	4.7282	3.0660	6.3822	1.7577	5.5982	5.5196	1.7616

picture of Pentane, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H8	110.269	C1	C2	H9	111.493
C1	C2	H10	111.493	C1	C4	C6	114.610
C1	C4	H11	108.736	C1	C4	H13	108.450
C1	C5	C7	114.610	C1	C5	H12	108.736
C1	C5	H14	108.450	C2	C1	H3	107.994
C2	C1	C4	111.652	C2	C1	C5	111.652
H3	C1	C4	107.681	H3	C1	C5	107.681
C4	C1	C5	109.996	C4	C6	H15	110.613
C4	C6	H17	110.764	C4	C6	H18	111.946
C5	C7	H16	110.613	C5	C7	H19	110.764
C5	C7	H20	111.946	C6	C4	H11	109.472
C6	C4	H13	108.866	C7	C5	H12	109.472
C7	C5	H14	108.866	H8	C2	H9	107.986
H8	C2	H10	107.986	H9	C2	H10	107.460
H11	C4	H13	106.386	H12	C5	H14	106.386
H15	C6	H17	107.866	H15	C6	H18	107.611
H16	C7	H19	107.866	H16	C7	H20	107.611
H17	C6	H18	107.880	H19	C7	H20	107.880

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)

using model chemistry: MP3/6-31+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 C6H14 (Pentane, 3-methyl-)

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

States and conformations

All results from a given calculation for C₆H₁₄ (Pentane, 3-methyl-)